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Records |
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Author |
Zhou, R.; Zhou, R.; Xian, Y.; Fang, Z.; Lu, X.; Bazaka, K.; Bogaerts, A.; Ostrikov, K.(K.) |
| |
Title |
Plasma-enabled catalyst-free conversion of ethanol to hydrogen gas and carbon dots near room temperature |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
382 |
Issue |
382 |
Pages  |
122745 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Selective conversion of bio-renewable ethanol under mild conditions especially at room temperature remains a major challenge for sustainable production of hydrogen and valuable carbon-based materials. In this study, adaptive non-thermal plasma is applied to deliver pulsed energy to rapidly and selectively reform ethanol in the absence of a catalyst. Importantly, the carbon atoms in ethanol that would otherwise be released into the environment in the form of CO or CO2 are effectively captured in the form of carbon dots (CDs). Three modes of non-thermal spark plasma discharges, i.e. single spark mode (SSM), multiple spark mode (MSM) and gliding spark mode (GSM), provide additional flexibility in ethanol reforming by controlling the processes of energy transfer and distribution, thereby affecting the flow rate, gas content, and energy consumption in H-2 production. A favourable combination of low temperature (< 40 degrees C), attractive conversion rate (gas flow rate of similar to 120 mL/min), high hydrogen yield (H-2 content > 90%), low energy consumption (similar to 0.96 kWh/m(3) H-2) and the effective generation of photoluminescent CDs (which are applicable for bioimaging or biolabelling) in the MSM indicate that the proposed strategy may offer a new carbon-negative avenue for comprehensive utilization of alcohols and mitigating the increasingly severe energy and environmental issues. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000503381200200 |
Publication Date |
2019-09-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15.1 |
Times cited |
20 |
Open Access |
|
| |
Notes |
; ; |
Approved |
Most recent IF: 15.1; 2020 IF: 6.216 |
| |
Call Number |
UA @ admin @ c:irua:165648 |
Serial |
6318 |
| Permanent link to this record |
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Author |
Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. |
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Title |
Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
397 |
Issue |
|
Pages |
125519 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a fixed plasma power of 45 W. The effect of different catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy efficiency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical flow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identified in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000542296100011 |
Publication Date |
2020-05-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
|
| |
Notes |
Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. |
Approved |
Most recent IF: 15.1; 2020 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:170613 |
Serial |
6406 |
| Permanent link to this record |
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Author |
Vandekerckhove, T.G.L.; Boon, N.; Vlaeminck, S.E. |
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Title |
Pioneering on single-sludge nitrification/denitrification at 50 °C |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
| |
Volume |
252 |
Issue |
|
Pages |
126527-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Thermophilic nitrification has been proven in lab-scale bioreactors at 50 °C. The challenge is now to develop a solution for thermophilic nitrogen removal, integrating nitrification with denitrification and aerobic carbon removal. This pioneering study aimed at a single-sludge nitrification/denitrification process at 50 °C, through exposing nitrification in a step by step approach to anoxia and/or organics. Firstly, recurrent anoxia was tolerated by a nitrifying community during long-term membrane bioreactor (MBR) operation (85 days), with high ammonium oxidation efficiencies (>98%). Secondly, five organic carbon sources did not affect thermophilic ammonium and nitrite oxidation rates in three-day aerobic batch flask incubations. Moving to long-term tests with sequencing batch reactors (SBR) and MBR (>250 days), good nitrification performance was obtained at increasing COD/Ninfluent ratios (0, 0.5, 1, 2 and 3). Thirdly, combining nitrification, recurrent anoxia and presence of organic carbon resulted in a nitrogen removal efficiency of 92–100%, with a COD/Nremoved of 4.8 ± 0.6 and a nitrogen removal rate of 50 ± 14 mg N g−1 VSS d−1. Overall, this is the first proof of principle thermophilic nitrifiers can cope with redox fluctuations (aerobic/anoxic) and the aerobic or anoxic presence of organic carbon, can functionally co-exist with heterotrophs and that single-sludge nitrification/denitrification can be achieved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000534377000121 |
Publication Date |
2020-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0045-6535; 1879-1298 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
8.8 |
Times cited |
|
Open Access |
|
| |
Notes |
; The authors acknowledge (i) the Agency for Innovation by Science and Technology (IWT Flanders) [grant number SB-141205] for funding Tom G.L. Vandekerckhove, (ii) Wouter Peleman and Zoe Pesonen for practical support during their master thesis, (iii) Jolien De Paepe for assisting in the reactor operation, and (iv) Jo De Vrieze and Tim Lacoere for their help with qPCR and 16S rRNA gene amplicon sequencing. ; |
Approved |
Most recent IF: 8.8; 2020 IF: 4.208 |
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Call Number |
UA @ admin @ c:irua:167324 |
Serial |
6581 |
| Permanent link to this record |
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Author |
Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A. |
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Title |
How gas flow design can influence the performance of a DBD plasma reactor for dry reforming of methane |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
405 |
Issue |
|
Pages |
126618 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
DBD plasma reactors are commonly used in a static ‘one inlet – one outlet’ design that goes against reactor design principles for multi-component reactions, such as dry reforming of methane (DRM). Therefore, in this paper we have developed a novel reactor design, and investigated how the shape and size of the reaction zone, as well as gradual gas addition, and the method of mixing CO2 and CH4 can influence the conversion and product com position of DRM. Even in the standard ‘one inlet – one outlet’ design, the direction of the gas flow (i.e. short or long path through the reactor, which defines the gas velocity at fixed residence time), as well as the dimensions of the reaction zone and the power delivery to the reactor, largely affect the performance. Using gradual gas addition and separate plasma activation zones for the individual gases give increased conversions within the same operational parameters, by optimising mixing ratios and kinetics. The choice of the main (pre-activated) gas and the direction of gas flow largely affect the conversion and energy cost, while the gas inlet position during separate addition only influences the product distribution. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000626511800005 |
Publication Date |
2020-08-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
6.216 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Interreg; Flanders; FWO; University of Antwerp; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund 13 for Scientific Research (FWO; grant number: G.0254.14N), and an IOFSBO (SynCO2Chem) project from the University of Antwerp. |
Approved |
Most recent IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:170609 |
Serial |
6410 |
| Permanent link to this record |
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Author |
Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. |
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Title |
On the kinetics and equilibria of plasma-based dry reforming of methane |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
405 |
Issue |
|
Pages |
126630 |
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Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma reactors are interesting for gas-based chemical conversion but the fundamental relation between the plasma chemistry and selected conditions remains poorly understood. Apparent kinetic parameters for the loss and formation processes of individual components of gas conversion processes, can however be extracted by performing experiments in an extended residence time range (2–75 s) and fitting the gas composition to a firstorder kinetic model of the evolution towards partial chemical equilibrium (PCE). We specifically investigated the differences in kinetic characteristics and PCE state of the CO2 dissociation and CH4 reforming reactions in a dielectric barrier discharge reactor (DBD), how these are mutually affected when combining both gases in the dry reforming of methane (DRM) reaction, and how they change when a packing material (non-porous SiO2) is added to the reactor. We find that CO2 dissociation is characterized by a comparatively high reaction rate of 0.120 s−1 compared to CH4 reforming at 0.041 s−1; whereas CH4 reforming reaches higher equilibrium conversions, 82% compared to 53.6% for CO2 dissociation. Combining both feed gases makes the DRM reaction to proceed at a relatively high rate (0.088 s−1), and high conversion (75.4%) compared to CO2 dissociation, through accessing new chemical pathways between the products of CO2 and CH4. The addition of the packing material can also distinctly influence the conversion rate and position of the equilibrium, but its precise effect depends strongly on the gas composition. Comparing different CO2:CH4 ratios reveals the delicate balance of the combined chemistry. CO2 drives the loss reactions in DRM, whereas CH4 in the mixture suppresses back reactions. As a result, our methodology provides some of the insight necessary to systematically tune the conversion process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000621197700003 |
Publication Date |
2020-08-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
6.216 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; grant number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. |
Approved |
Most recent IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:172458 |
Serial |
6411 |
| Permanent link to this record |
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Author |
Moro, G.; Bottari, F.; Sleegers, N.; Florea, A.; Cowen, T.; Moretto, L.M.; Piletsky, S.; De Wael, K. |
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Title |
Conductive imprinted polymers for the direct electrochemical detection of beta-lactam antibiotics: The case of cefquinome |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
297 |
Issue |
297 |
Pages |
126786 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A biomimetic sensor for cefquinome (CFQ) was designed at multi-walled carbon nanotubes modified graphite screen-printed electrodes (MWCNTs-G-SPEs) as a proof-of-concept for the creation of a sensors array for beta-lactam antibiotics detection in milk. The sensitive and selective detection of antibiotic residues in food and environment is a fundamental step in the elaboration of prevention strategies to fight the insurgence of antimicrobial resistance (AMR) as recommended by authorities around the world (EU, WHO, FDA). The detection strategy is based on the characteristic electrochemical fingerprint of the target antibiotic cefquinome. A conducive electropolymerized molecularly imprinted polymer (MIP) coupled with MWCNTs was found to be the optimal electrode modifier, able to provide an increased selectivity and sensitivity for CFQ detection. The design of CFQ-MIP was facilitated by the rational selection of the monomer, 4-aminobenzoic acid (4-ABA). The electropolymerization process of 4-ABA have not been fully elucidated yet; for this reason a thorough study and optimization of electropolymerization conditions was performed to obtain a conducive and stable poly(4-ABA) film. The modified electrodes were characterized by electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and cyclic voltammetry (CV). CFQ-MIP were synthesized at MWCNT-G-SPEs by electropolyrnerization in pH approximate to 1 (0.1 M sulphuric acid) with a monomer:template ratio of 5:1. Two different analytical protocols were tested (single and double step detection) to minimize unspecific adsorptions and improve the sensitivity. Under optimal conditions, the lowest CFQ concentration detectable by square wave voltammetry (SWV) at the modified sensor was 50 nM in 0.1 M phosphate buffer pH 2. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000478562700020 |
Publication Date |
2019-07-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
4 |
Open Access |
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Notes |
; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223. This work was also supported by FWO. ; |
Approved |
Most recent IF: 5.401 |
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Call Number |
UA @ admin @ c:irua:161777 |
Serial |
5549 |
| Permanent link to this record |
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Author |
Rumyantseva, M.N.; Vladimirova, S.A.; Platonov, V.B.; Chizhov, A.S.; Batuk, M.; Hadermann, J.; Khmelevsky, N.O.; Gaskov, A.M. |
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Title |
Sub-ppm H2S sensing by tubular ZnO-Co3O4 nanofibers |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
307 |
Issue |
|
Pages |
127624 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Tubular ZnO – Co3O4 nanofibers were co-electrospun from polymer solution containing zinc and cobalt acetates. Phase composition, cobalt electronic state and element distribution in the fibers were investigated by XRD, SEM, HRTEM, HAADF-STEM with EDX mapping, and XPS. Bare ZnO has high selective sensitivity to NO and NO2, while ZnO-Co3O4 composites demonstrate selective sensitivity to H2S in dry and humid air. This effect is discussed in terms of transformation of cobalt oxides into cobalt sulfides and change in the acidity of ZnO oxide surface upon cobalt doping. Reduction in response and recovery time is attributed to the formation of a tubular structure facilitating gas transport through the sensitive layer. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000508110400059 |
Publication Date |
2019-12-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.401 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
This work was supported by RFBR grants No. 18-03-00091 and No. 18-03-00580. |
Approved |
Most recent IF: NA |
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Call Number |
EMAT @ emat @c:irua:166449 |
Serial |
6343 |
| Permanent link to this record |
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Author |
Roegiers, J.; Denys, S. |
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Title |
Development of a novel type activated carbon fiber filter for indoor air purification |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
417 |
Issue |
|
Pages |
128109 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
A novel type of activated carbon fiber filter was developed for indoor air purification. The filter is equipped with electrodes for thermo-electrical regeneration at the point of saturation. The electrodes are arranged in such a way that the filter forms a pleated structure with an electrode in the tip of each pleat. This allows for a uniform temperature distribution on the filter surface during the regeneration process and the pleated structure reduces the overall pressure drop across the filter. The latter was validated by Computational Fluid Dynamics, using Darcy-Forchheimer parameters derived in previous work. The CFD model was further used to perform a virtual sensitivity study in search for the optimal ACF filter design by varying the pleat length, pleat height and filter thickness. Finally, adsorption and desorption properties were investigated with acetaldehyde and toluene as model compounds. Freundlich and Langmuir adsorption parameters, derived in previous work were successfully validated with a Multiphysics model. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000653229500132 |
Publication Date |
2020-12-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947; 1873-3212 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.216 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 6.216 |
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Call Number |
UA @ admin @ c:irua:174105 |
Serial |
7800 |
| Permanent link to this record |
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Author |
Blommaerts, N.; Hoeven, N.; Arenas Esteban, D.; Campos, R.; Mertens, M.; Borah, R.; Glisenti, A.; De Wael, K.; Bals, S.; Lenaerts, S.; Verbruggen, S.W.; Cool, P. |
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Title |
Tuning the turnover frequency and selectivity of photocatalytic CO2 reduction to CO and methane using platinum and palladium nanoparticles on Ti-Beta zeolites |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
410 |
Issue |
|
Pages |
128234 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
A Ti-Beta zeolite was used in gas phase photocatalytic CO2 reduction to reduce the charge recombination rate and increase the surface area compared to P25 as commercial benchmark, reaching 607 m2 g-1. By adding Pt nanoparticles, the selectivity can be tuned toward CO, reaching a value of 92% and a turnover frequency (TOF) of 96 µmol.gcat-1.h-1, nearly an order of magnitude higher in comparison with P25. By adding Pd nanoparticles the selectivity can be shifted from CO (70% for a bare Ti-Beta zeolite), toward CH4 as the prevalent species (60%). In this way, the selectivity toward CO or CH4 can be tuned by either using Pt or Pd. The TOF values obtained in this work outperform reported state-of-the-art values in similar research. The improved activity by adding the nanoparticles was attributed to an improved charge separation efficiency, together with a plasmonic contribution of the metal nanoparticles under the applied experimental conditions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000623394200004 |
Publication Date |
2021-01-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.216 |
Times cited |
15 |
Open Access |
OpenAccess |
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Notes |
N.B., S.L., S.W.V. and P.C. wish to thank the Flemish government and Catalisti for financial support and coordination in terms of a sprint SBO in the context of the moonshot project D2M. N.H. thanks the Flanders Innovation and Entrepreneurship (VLAIO) for the financial support. The Systemic Physiological and Ecotoxicological Research (SPHERE) group, R. Blust, University of Antwerp is acknowledged for the ICP-MS measurements. |
Approved |
Most recent IF: 6.216 |
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Call Number |
EMAT @ emat @c:irua:174591 |
Serial |
6662 |
| Permanent link to this record |
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Author |
Chizhov, As.; Rumyantseva, Mn.; Drozdov, Ka.; Krylov, Iv.; Batuk, M.; Hadermann, J.; Filatova, Dg.; Khmelevsky, No.; Kozlovsky, Vf.; Maltseva, Ln.; Gaskov, Am. |
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Title |
Photoresistive gas sensor based on nanocrystalline ZnO sensitized with colloidal perovskite CsPbBr3 nanocrystals |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
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Volume |
329 |
Issue |
|
Pages |
129035 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The development of sensor materials of which gas sensitivity activates under light illumination is of great importance for the design of portable gas analyzers with low power consumption. In the present work a ZnO/CsPbBr3 nanocomposite based on nanocrystalline ZnO and colloidal cubic-shaped perovskite CsPbBr3 nanocrystals (NCs) capped by oleic acide and oleylamine was synthesized. The individual materials and obtained nanocomposite are characterized by x-ray diffraction, low-temperature nitrogen adsorption, x-ray photoelectron spectroscopy, high angle annular dark field scanning transmission electron microscopy with energy-dispersive Xray spectroscopy mapping and UV-vis absorption spectroscopy. The spectral dependence of the photoconductivity of the ZnO/CsPbBr3 nanocomposite reveals a well-defined peak that strongly correlates with the its optical absorption spectrum. The nanocomposite ZnO/CsPbBr3 shows enhanced photoresponse under visible light illumination (lambda(max) = 470 nm, 8 mW/cm(2)) in air, oxygen and argone, compared with pure nanocrystalline ZnO. Under periodic illumination in the temperature range of 25-100 degrees C, the ZnO/CsPbBr3 nanocomposite shows a sensor response to 0.5-3.0 ppm NO2, unlike pure nanocrystalline ZnO matrix, which demonstrates sensor sensitivity to NO2 under the same conditions above 100 degrees C. The effects of humidity on the sensor signal and photoresponse are also discussed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000612060700009 |
Publication Date |
2020-10-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
| |
ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
The reported study was funded by RFBR according to the research project N◦ 18-33-01004 and in part by a grant from the St. Petersburg State University – Event 3-2018 (id: 46380300). Element mapping for sensors were supported by M.V. Lomonosov Moscow State University Program of Development (X-ray fluorescence spectrometer Tornado M4 plus). |
Approved |
Most recent IF: 5.401 |
| |
Call Number |
EMAT @ emat @c:irua:176123 |
Serial |
6707 |
| Permanent link to this record |
| |
|
| |
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Author |
Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K. |
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Title |
Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| |
Volume |
337 |
Issue |
|
Pages |
129819 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000640386500001 |
Publication Date |
2021-03-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 5.401 |
| |
Call Number |
UA @ admin @ c:irua:176353 |
Serial |
7762 |
| Permanent link to this record |
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Author |
Parrilla, M.; Joosten, F.; De Wael, K. |
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Title |
Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| |
Volume |
348 |
Issue |
|
Pages |
130659 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000701915600005 |
Publication Date |
2021-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 5.401 |
| |
Call Number |
UA @ admin @ c:irua:181307 |
Serial |
7912 |
| Permanent link to this record |
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Author |
Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. |
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Title |
Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
442 |
Issue |
|
Pages |
136268 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000797716700002 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit |
Approved |
Most recent IF: 15.1 |
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Call Number |
PLASMANT @ plasmant @c:irua:188286 |
Serial |
7052 |
| Permanent link to this record |
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|
| |
|
Author |
Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. |
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Title |
Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
442 |
Issue |
|
Pages |
136268 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000797716700002 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank R. De Meyer, K. Leyssens and S. Defossé for performing the charcoal characterizations. |
Approved |
Most recent IF: 15.1 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:188286 |
Serial |
7053 |
| Permanent link to this record |
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Author |
Van Winckel, T.; Ngo, N.; Sturm, B.; Al-Omari, A.; Wett, B.; Bott, C.; Vlaeminck, S.E.; De Clippeleir, H. |
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Title |
Enhancing bioflocculation in high-rate activated sludge improves effluent quality yet increases sensitivity to surface overflow rate |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
| |
Volume |
308 |
Issue |
2 |
Pages |
136294-11 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
High-rate activated sludge (HRAS) relies on good bioflocculation and subsequent solid-liquid separation to maximize the capture of organics. However, full-scale applications often suffer from poor and unpredictable effluent suspended solids (ESS). While the biological aspects of bioflocculation are thoroughly investigated, the effects of fines (settling velocity < 0.6 m3/m2/h), shear and surface overflow rate (SOR) are unclear. This work tackled the impact of fines, shear, and SOR on the ESS in absence of settleable influent solids. This was assessed on a full-scale HRAS step-feed (SF) and pilot-scale HRAS contact-stabilization (CS) configuration using batch settling tests, controlled clarifier experiments, and continuous operation of reactors. Fines contributed up to 25% of the ESS in the full-scale SF configuration. ESS decreased up to 30 mg TSS/L when bioflocculation was enhanced with the CS configuration. The feast-famine regime applied in CS promoted the production of high-quality extracellular polymeric substances (EPS). However, this resulted in a narrow and unfavorable settling velocity distribution, with 50% ± 5% of the sludge mass settling between 0.6 and 1.5 m3/m2/h, thus increasing sensitivity towards SOR changes. A low shear environment (20 s−1) before the clarifier for at least one min was enough to ensure the best possible settling velocity distribution, regardless of prior shear conditions. Overall, this paper provides a more complete view on the drivers of ESS in HRAS systems, creating the foundation for the design of effective HRAS clarifiers. Tangible recommendations are given on how to manage fines and establish the optimal settling velocity of the sludge. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000863979600006 |
Publication Date |
2022-09-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0045-6535; 1879-1298 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
8.8 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 8.8 |
| |
Call Number |
UA @ admin @ c:irua:190187 |
Serial |
7154 |
| Permanent link to this record |
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Author |
Van Alphen, S.; Ahmadi Eshtehardi, H.; O'Modhrain, C.; Bogaerts, J.; Van Poyer, H.; Creel, J.; Delplancke, M.-P.; Snyders, R.; Bogaerts, A. |
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Title |
Effusion nozzle for energy-efficient NOx production in a rotating gliding arc plasma reactor |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
443 |
Issue |
|
Pages |
136529 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma-based NOx production is of interest for sustainable N2 fixation, but more research is needed to improve its performance. One of the current limitations is recombination of NO back into N2 and O2 molecules immediately after the plasma reactor. Therefore, we developed a novel so-called “effusion nozzle”, to improve the performance of a rotating gliding arc plasma reactor for NOx production, but the same principle can also be applied to other plasma types. Experiments in a wide range of applied power, gas flow rates and N2/O2 ratios demonstrate an enhancement in NOx concentration by about 8%, and a reduction in energy cost by 22.5%. In absolute terms, we obtain NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol, which are the best values reported to date in literature. In addition, we developed four complementary models to describe the gas flow, plasma temperature and plasma chemistry, aiming to reveal why the effusion nozzle yields better performance. Our simulations reveal that the effusion nozzle acts as very efficient heat sink, causing a fast drop in gas temperature when the gas molecules leave the plasma, hence limiting the recombination of NO back into N2 and O2. This yields an overall higher NOx concentration than without the effusion nozzle. This immediate quenching right at the end of the plasma makes our effusion nozzle superior to more conventional cooling options, like water cooling In addition, this higher NOx concentration can be obtained at a slightly lower power, because the effusion nozzle allows for the ignition and sustainment of the plasma at somewhat lower power. Hence, this also explains the lower energy cost. Overall, our experimental results and detailed modeling analysis will be useful to improve plasma-based NOx production in other plasma reactors as well. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000800010600003 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
OpenAccess |
| |
Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: 15.1 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:188283 |
Serial |
7057 |
| Permanent link to this record |
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Author |
Le, T.-S.; Nguyen, P.-D.; Ngo, H.H.; Bui, X.-T.; Dang, B.-T.; Diels, L.; Bui, H.-H.; Nguyen, M.-T.; Le Quang, D.-T. |
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Title |
Two-stage anaerobic membrane bioreactor for co-treatment of food waste and kitchen wastewater for biogas production and nutrients recovery |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
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Volume |
309 |
Issue |
1 |
Pages |
136537-136539 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Co-digestion of organic waste and wastewater is receiving increased attention as a plausible waste management approach toward energy recovery. However, traditional anaerobic processes for co-digestion are particularly susceptible to severe organic loading rates (OLRs) under long-term treatment. To enhance technological feasi-bility, this work presented a two-stage Anaerobic Membrane Bioreactor (2 S-AnMBR) composed of a hydrolysis reactor (HR) followed by an anaerobic membrane bioreactor (AnMBR) for long-term co-digestion of food waste and kitchen wastewater. The OLRs were expanded from 4.5, 5.6, and 6.9 kg COD m- 3 d-1 to optimize biogas yield, nitrogen recovery, and membrane fouling at ambient temperatures of 25-32 degrees C. Results showed that specific methane production of UASB was 249 +/- 7 L CH4 kg-1 CODremoved at the OLR of 6.9 kg TCOD m- 3 d-1. Total Chemical Oxygen Demand (TCOD) loss by hydrolysis was 21.6% of the input TCOD load at the hydraulic retention time (HRT) of 2 days. However, low total volatile fatty acid concentrations were found in the AnMBR, indicating that a sufficiently high hydrolysis efficiency could be accomplished with a short HRT. Furthermore, using AnMBR structure consisting of an Upflow Anaerobic Sludge Blanket Reactor (UASB) followed by a side -stream ultrafiltration membrane alleviated cake membrane fouling. The wasted digestate from the AnMBR comprised 42-47% Total Kjeldahl Nitrogen (TKN) and 57-68% total phosphorous loading, making it suitable for use in soil amendments or fertilizers. Finally, the predominance of fine particles (D10 = 0.8 mu m) in the ultra -filtration membrane housing (UFMH) could lead to a faster increase in trans-membrane pressure during the filtration process. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000866470600004 |
Publication Date |
2022-09-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0045-6535; 1879-1298 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 8.8 |
| |
Call Number |
UA @ admin @ c:irua:191557 |
Serial |
7347 |
| Permanent link to this record |
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Author |
Lang, X.; Ouyang, Y.; Vandewalle, L.A.; Goshayeshi, B.; Chen, S.; Madanikashani, S.; Perreault, P.; Van Geem, K.M.; van Geem, K.M. |
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Title |
Gas-solid hydrodynamics in a stator-rotor vortex chamber reactor |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Chemical engineering journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
446 |
Issue |
5 |
Pages |
137323-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| |
Abstract |
The gas-solid vortex reactor (GSVR) has enormous process intensification potential. However the huge gas consumption can be a serious disadvantage for the GSVR in some applications such as fast pyrolysis. In this work, we demonstrate a recent novel design, where a stator-rotor vortex chamber (STARVOC) is driven by the fluid's kinetic energy, to decouple the solids bed rotation and gas. Gas-solid fluidization by using air and monosized aluminum balls was performed to investigate the hydrodynamics. A constructed fluidization flow regime map for a fixed solids loading of 100 g shows that the bed can only be fluidized for a rotation speed between 200 and 400 RPM. Below 200 RPM, particles settle down on the bottom plate and cannot form a stable bed due to inertia and friction. Above 400 RPM, the bed cannot be fluidized with superficial velocities up to 1.8 m/s (air flow rate of 90 Nm(3)/h). The bed thickness shows some non-uniformities, being smaller at the top of the bed than at the bottom counterpart. However by increasing the air flow rate or rotation speed the axial nonuniformity can be resolved. The bed pressure drop first increases with increasing gas flow rate and then levels off, showing similar characteristics as conventional fluidized beds. Theoretical pressure drops calculated from mathematical models such as Kao et al. model agree well with experimental measurements. Particle velocity discrepancies between the top and bottom particles reveal that the impact of gravity cannot be completely neglected. Design guidelines and possible applications for further development of STARVOC concept are proposed based on fundamental data provided in this work. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000833418100006 |
Publication Date |
2022-06-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 15.1 |
| |
Call Number |
UA @ admin @ c:irua:189283 |
Serial |
7167 |
| Permanent link to this record |
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|
| |
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Author |
Wang, Y.; Chen, Y.; Harding, J.; He, H.; Bogaerts, A.; Tu, X. |
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Title |
Catalyst-free single-step plasma reforming of CH4 and CO2 to higher value oxygenates under ambient conditions |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
450 |
Issue |
|
Pages |
137860 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Direct conversion of CH4 and CO2 to liquid fuels and chemicals under mild conditions is appealing for biogas conversion and utilization but challenging due to the inert nature of both gases. Herein, we report a promising plasma process for the catalyst-free single-step conversion of CH4 and CO2 into higher value oxygenates (i.e., methanol, acetic acid, ethanol, and acetone) at ambient pressure and room temperature using a water-cooled dielectric barrier discharge (DBD) reactor, with methanol being the main liquid product. The distribution of liquid products could be tailored by tuning the discharge power, reaction temperature and residence time. Lower discharge powers (10–15 W) and reaction temperatures (5–20 ◦ C) were favourable for the production of liquid products, achieving the highest methanol selectivity of 43% at 5 ◦ C and 15 W. A higher discharge power and reaction temperature, on the other hand, produced more gaseous products, particularly H2 (up to 26% selectivity) and CO (up to 33% selectivity). In addition, varying these process parameters (discharge power, reaction temperature and residence time) resulted in a simultaneous change in key discharge properties, such as mean electron energy (Ee), electron density (ne) and specific energy input (SEI), all of which are essential determiners of plasma chemical reactions. According to the results of artificial neural network (ANN) models, the relative importance of these process parameters and key discharge indicators on reaction performance follows the order: discharge power > reaction temperature > residence time, and SEI > ne > Ee, respectively. This work provides new insights into the contributions and tuning mechanism of multiple parameters for optimizing the reaction performance (e.g., liquid production) in the plasma gas conversion process. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000830813300004 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
This project received funding from the European Union’s Horizon 2020 research and innovation program under the Marie SklodowskaCurie grant agreement No. 813393. |
Approved |
Most recent IF: 15.1 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:189502 |
Serial |
7100 |
| Permanent link to this record |
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Author |
Brienza, F.; Van Aelst, K.; Devred, F.; Magnin, D.; Tschulkow, M.; Nimmegeers, P.; Van Passel, S.; Sels, B.F.; Gerin, P.; Debecker, D.P.; Cybulska, I. |
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Title |
Unleashing lignin potential through the dithionite-assisted organosolv fractionation of lignocellulosic biomass |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
| |
Volume |
450 |
Issue |
3 |
Pages |
138179-14 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
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Abstract |
The development of biomass pretreatment approaches that, next to (hemi)cellulose valorization, aim at the conversion of lignin to chemicals is essential for the long-term success of a biorefinery. Herein, we discuss a dithionite-assisted organosolv fractionation (DAOF) of lignocellulose in n-butanol and water to produce cellulosic pulp and mono-/oligo-aromatics. The study frames the technicalities of this biorefinery process and relates them to the features of the obtained product streams. We comprehensively identify and quantify all products of interest: solid pulp (acid hydrolysis-HPLC, ATR-FTIR, XRD, SEM, enzymatic hydrolysis-HPLC), lignin derivatives (GPC, GC-MS/FID, 1H-13C HSQC NMR, ICP-AES), and carbohydrate derivatives (HPLC). These results were used for inspecting the economic feasibility of DAOF. In the best process configuration, a high yield of monophenolics was reached (~20%, based on acid insoluble lignin in birch sawdust). Various other lignocellulosic feedstocks were also explored, showing that DAOF is particularly effective on hardwood and herbaceous biomass. Overall, this study demonstrates that DAOF is a viable fractionation method for the sustainable upgrading of lignocellulosic biomass. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000888204900005 |
Publication Date |
2022-07-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1385-8947; 1873-3212 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 15.1 |
| |
Call Number |
UA @ admin @ c:irua:189322 |
Serial |
7373 |
| Permanent link to this record |
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Author |
Bal, K.M. |
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Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| |
Volume |
155 |
Issue |
14 |
Pages |
144111 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000755502100008 |
Publication Date |
2021-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
| Permanent link to this record |
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Author |
Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A. |
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Title |
Inhibiting recombination to improve the performance of plasma-based CO2 conversion |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
481 |
Issue |
|
Pages |
148684 |
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Keywords |
A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001168999200001 |
Publication Date |
2024-01-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
15.1 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:204352 |
Serial |
8993 |
| Permanent link to this record |
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Author |
De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. |
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Title |
Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
488 |
Issue |
|
Pages |
150838 |
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Keywords |
A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-03-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record |
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Impact Factor |
15.1 |
Times cited |
|
Open Access |
|
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Notes |
This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:205154 |
Serial |
9115 |
| Permanent link to this record |
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Author |
Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. |
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Title |
Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
492 |
Issue |
|
Pages |
152006 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-05-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
|
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Impact Factor |
15.1 |
Times cited |
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Open Access |
|
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Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9132 |
| Permanent link to this record |
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Author |
Verberck, B.; Vliegenthart, G.A.; Gompper, G. |
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Title |
Orientational ordering in solid C60 fullerene-cubane |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
130 |
Issue |
15 |
Pages |
154510,1-154510,14 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000265486300036 |
Publication Date |
2009-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
8 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.965; 2009 IF: 3.093 |
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Call Number |
UA @ lucian @ c:irua:77258 |
Serial |
2519 |
| Permanent link to this record |
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Author |
Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
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Title |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
152 |
Issue |
16 |
Pages |
164116-164118 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000531819100001 |
Publication Date |
2020-04-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
14 |
Open Access |
|
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:169543 |
Serial |
6615 |
| Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000885260600002 |
Publication Date |
2022-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.4 |
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Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
| Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
141 |
Issue |
20 |
Pages |
204104 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000345641400005 |
Publication Date |
2014-11-26 |
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Edition |
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ISSN |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
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Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
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Author |
Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. |
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Title |
Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art |
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A1 Journal article |
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Year |
2021 |
Publication |
Coordination Chemistry Reviews |
Abbreviated Journal |
Coordin Chem Rev |
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Volume |
430 |
Issue |
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Pages |
213655 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000615299000008 |
Publication Date |
2020-12-13 |
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Series Editor |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-8545 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.324 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 13.324 |
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Call Number |
UA @ admin @ c:irua:176731 |
Serial |
6715 |
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Author |
Truta, F.; Florea, A.; Cernat, A.; Tertis, M.; Hosu, O.; De Wael, K.; Cristea, C. |
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Title |
Tackling the problem of sensing commonly abused drugs through nanomaterials and (bio)recognition approaches |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Frontiers In Chemistry |
Abbreviated Journal |
Front Chem |
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Volume |
8 |
Issue |
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Pages |
561638 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
We summarize herein the literature in the last decade, involving the use of nanomaterials and various (bio)recognition elements, such as antibodies, aptamers and molecularly imprinted polymers, for the development of sensitive and selective (bio)sensors for illicit drugs with a focus on electrochemical transduction systems. The use and abuse of illicit drugs remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of “emerging pollutants,” as their consumption has increased tremendously in recent years. Nanomaterials, antibodies, aptamers and molecularly imprinted polymers have gained much attention over the last decade in the development of (bio)sensors for a myriad of applications. The applicability of these (nano)materials, functionalized or not, has significantly increased, and are therefore highly suitable for use in the detection of drugs. Lately, such functionalized nanoscale materials have assisted in the detection of illicit drugs fingerprints, providing large surface area, functional groups and unique properties that facilitate sensitive and selective sensing. The review discusses the types of commonly abused drugs and their toxicological implications, classification of functionalized nanomaterials (graphene, carbon nanotubes), their fabrication, and their application on real samples in different fields of forensic science. Biosensors for drugs of abuse from the last decade's literature are then exemplified. It also offers insights into the prospects and challenges of bringing the functionalized nanobased technology to the end user in the laboratories or in-field. |
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Place of Publication |
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Wos |
000589960100001 |
Publication Date |
2020-11-04 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2296-2646 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.5; 2020 IF: 3.994 |
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Call Number |
UA @ admin @ c:irua:174278 |
Serial |
8639 |
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