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Records |
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Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000349616400080 |
Publication Date |
2015-01-20 |
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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  |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
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| |
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
c:irua:123218 |
Serial |
3592 |
| Permanent link to this record |
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Author |
Zeng, Y.I.; Menghini, M.; Li, D.Y.; Lin, S.S.; Ye, Z.Z.; Hadermann, J.; Moorkens, T.; Seo, J.W.; Locquet, J.-P.; van Haesendonck, C. |
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Title |
Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
13 |
Issue |
15 |
Pages |
6931-6935 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Relying on combined electron-beam lithography and lift-off methods Au/Ti bilayer electrical contacts were attached to individual ZnO nanowires (NWs) that were grown by a vapor phase deposition method. Reliable Schottky-type as well as ohmic contacts were obtained depending on whether or not an ion milling process was used. The response of the ZnO NWs to ultraviolet light was found to be sensitive to the type of contacts. The intrinsic electronic properties of the ZnO NWs were studied in a field-effect transistor configuration. The transfer characteristics, including gate threshold voltage, hysteresis and operational mode, were demonstrated to unexpectedly respond to visible light. The origin of this effect could be accounted for by the presence of point defects in the ZnO NWs. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000288951000019 |
Publication Date |
2011-03-14 |
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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 |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 4.123; 2011 IF: 3.573 |
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Call Number |
UA @ lucian @ c:irua:89378 |
Serial |
3807 |
| Permanent link to this record |
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Author |
Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. |
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Title |
CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
22 |
Issue |
4 |
Pages |
1366-1377 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>. |
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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 |
000518034000032 |
Publication Date |
2020-01-30 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:167136 |
Serial |
6339 |
| Permanent link to this record |
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Author |
Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. |
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Title |
Plasma-driven catalysis: green ammonia synthesis with intermittent electricity |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
22 |
Issue |
19 |
Pages |
6258-6287 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results. |
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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 |
000575015700002 |
Publication Date |
2020-09-08 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
4 |
Open Access |
|
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Notes |
; ; |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:172671 |
Serial |
6430 |
| Permanent link to this record |
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Author |
Biondo, O.; van Deursen, C.F.A.M.; Hughes, A.; van de Steeg, A.; Bongers, W.; van de Sanden, M.C.M.; van Rooij, G.; Bogaerts, A. |
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Title |
Avoiding solid carbon deposition in plasma-based dry reforming of methane |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem. |
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Volume |
25 |
Issue |
24 |
Pages |
10485-10497 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Solid carbon deposition is a persistent challenge in dry reforming of methane (DRM), affecting both classical and plasma-based processes. In this work, we use a microwave plasma in reverse vortex flow configuration to overcome this issue in CO<sub>2</sub>/CH<sub>4</sub>plasmas. Indeed, this configuration efficiently mitigates carbon deposition, enabling operation even with pure CH<sub>4</sub>feed gas, in contrast to other configurations. At the same time, high reactor performance is achieved, with CO<sub>2</sub>and CH<sub>4</sub>conversions reaching 33% and 44% respectively, at an energy cost of 14 kJ L<sup>−1</sup>for a CO<sub>2</sub> : CH<sub>4</sub>ratio of 1 : 1. Laser scattering and optical emission imaging demonstrate that the shorter residence time in reverse vortex flow lowers the gas temperature in the discharge, facilitating a shift from full to partial CH<sub>4</sub>pyrolysis. This underscores the pivotal role of flow configuration in directing process selectivity, a crucial factor in complex chemistries like CO<sub>2</sub>/CH<sub>4</sub>mixtures and very important for industrial applications. |
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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 |
001110100100001 |
Publication Date |
2023-11-24 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
9.8 |
Times cited |
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Open Access |
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Notes |
Universiteit Antwerpen; Nederlandse Organisatie voor Wetenschappelijk Onderzoek; HORIZON EUROPE Marie Sklodowska-Curie Actions, 813393 ; |
Approved |
Most recent IF: 9.8; 2023 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:202138 |
Serial |
8978 |
| Permanent link to this record |
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Author |
Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A. |
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Title |
NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
23 |
Issue |
4 |
Pages |
1748-1757 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms. |
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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 |
000629630600021 |
Publication Date |
2021-01-28 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.125 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and 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). 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 J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses. |
Approved |
Most recent IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:176022 |
Serial |
6678 |
| Permanent link to this record |
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Author |
Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A. |
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Title |
Sustainable NOxproduction from air in pulsed plasma: elucidating the chemistry behind the low energy consumption |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
24 |
Issue |
2 |
Pages |
916-929 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
N-Based fertilisers are paramount to support our still-growing world population. Current industrial N<sub>2</sub>fixation is heavily fossil fuel-dependent, therefore, a lot of work is put into the development of fossil-free pathways. Plasma technology offers a fossil-free and flexible method for N<sub>2</sub>fixation that is compatible with renewable energy sources. We present here a pulsed plasma jet for direct NO<sub><italic>x</italic></sub>production from air. The pulsed power allows for a record-low energy consumption (EC) of 0.42 MJ (mol N)<sup>−1</sup>. This is the lowest reported EC in plasma-based N<sub>2</sub>fixation at atmospheric pressure thus far. We compare our experimental data with plasma chemistry modelling, and obtain very good agreement. Hence, we can use our model to explain the underlying mechanisms responsible for this low EC. The pulsed power and the corresponding pulsed gas temperature are the reason for the very low EC: they provide a strong vibrational–translational non-equilibrium and promote the non-thermal Zeldovich mechanism. This insight is important for the development of the next generation of plasma sources for energy-efficient NO<sub><italic>x</italic></sub>production. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000739578400001 |
Publication Date |
2021-12-22 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
H2020 European Research Council, grant agreement no. 810182 – SCOPE ERC Synergy project ; Herculesstichting; Fonds Wetenschappelijk Onderzoek, EOS ID 30505023 FWO grant ID GoF9618n ; Universiteit Antwerpen; This research was supported by the Excellence of Science FWO-FNRS project (NITROPLASM, 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. We thank E. H. Choi and coworkers from the Plasma Bioscience Research Center (Korea) for providing the Soft Jet plasma source, as well as K. van’t Veer and C. Verheyen for the fruitful discussion on the electron loss fraction calculations. The graphical abstract was designed using resources from Flaticon.com. |
Approved |
Most recent IF: 9.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:185450 |
Serial |
6906 |
| Permanent link to this record |
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Author |
Thomassen, G.; Van Dael, M.; You, F.; Van Passel, S. |
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Title |
A multi-objective optimization-extended techno-economic assessment : exploring the optimal microalgal-based value chain |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
21 |
Issue |
21 |
Pages |
5945-5959 |
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Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
The use of fossil-based products induces a large environmental burden. To lighten this burden, green technologies are required that can replace their fossil-based counterparts. To enable the development of economically viable green technologies, an optimization towards both economic and environmental objectives is required. To perform this multi-objective optimization (MOO), the environmental techno-economic assessment (ETEA) methodology is extended towards a MOO-extended ETEA. The development of this MOO-extended ETEA is the main objective of this manuscript. As an example of a green technology, the concept of microalgae biorefineries is used as a case study to illustrate the MOO-extended ETEA. According to the results, all optimal value chains include open pond cultivation, a membrane for medium recycling and spray drying. The optimal economic value chain uses Nannochloropsis sp. in a one-stage cultivation to produce fish larvae feed, while the optimal environmental design uses Dunaliella salina or Haematococcus pluvialis to produce carotenoids and fertilizer or energy products, by means of anaerobic digestion or gasification. The crucial parameters for both environmental and economic feasibility are the content, price and reference impact of the main end product, the growth parameters and the biomass and carotenoid recovery efficiency alongside the different process steps. By identifying the economic and environmentally optimal algal-based value chain and the crucial drivers, the MOO-extended ETEA provides insights on how algae-based value chains can be developed in the most economic and environmentally-friendly way. For example, the inclusion of a medium recycling step to lower the water and salt consumption is required in all Pareto-optimal scenarios. Another major insight is the requirement of high-value products such as carotenoids or specialty food to obtain and economically and environmentally feasible algal-based value chain. Due to the modular nature of the MOO-extended ETEA, multiple processes can be included or excluded from the superstructure. Although this case study is limited to current microalgae biorefinery technologies, the MOO-extended ETEA can also be used to assess the economic and environmental effect of more innovative technologies. This way, the MOO-extended ETEA provides a methodology to assess the economic and environmental potential of innovative green technologies and shorten their time-to-market. |
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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 |
000493077100016 |
Publication Date |
2019-10-01 |
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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 |
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ISSN |
1463-9262; 1463-9270 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.125 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.125 |
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Call Number |
UA @ admin @ c:irua:164296 |
Serial |
6230 |
| Permanent link to this record |
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Author |
Thomassen, G.; Van Dael, M.; Van Passel, S.; You, F. |
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Title |
How to assess the potential of emerging green technologies? Towards a prospective environmental and techno-economic assessment framework |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
21 |
Issue |
18 |
Pages |
4868-4886 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
For sustainable production and consumption, emerging green technologies need to be optimized towards a minimal environmental impact and a maximal economic impact. In an early stage of technology development, more flexibility is available to adapt the technology. Therefore, a prospective environmental and techno-economic assessment is required. The prospective assessment differs at the different stages of technology development, as also the data availability and accuracy evolves. This paper reviews the different prospective technological, economic and environmental assessment methods which have been used to assess the potential of new green chemical technologies. Based on the current best practices, an overarching framework is introduced to assess the technological, economic and environmental potential of an emerging green chemical technology at the different stages of technology development. |
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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 |
000486309300002 |
Publication Date |
2019-08-13 |
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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 |
1463-9262; 1463-9270 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.125 |
Times cited |
5 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.125 |
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Call Number |
UA @ admin @ c:irua:163782 |
Serial |
6211 |
| Permanent link to this record |
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Author |
Van Schoubroeck, S.; Thomassen, G.; Van Passel, S.; Malina, R.; Springael, J.; Lizin, S.; Venditti, R.A.; Yao, Y.; Van Dael, M. |
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Title |
An integrated techno-sustainability assessment (TSA) framework for emerging technologies |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| |
Volume |
23 |
Issue |
4 |
Pages |
1700-1715 |
| |
Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
| |
Abstract |
A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000629630600018 |
Publication Date |
2021-02-10 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.125 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 9.125 |
| |
Call Number |
UA @ admin @ c:irua:175716 |
Serial |
6931 |
| Permanent link to this record |
| |
|
| |
|
Author |
Windels, S.; Diefenhardt, T.; Jain, N.; Marquez, C.; Bals, S.; Schlummer, M.; De Vos, D.E. |
| |
Title |
Catalytic upcycling of PVC waste-derived phthalate esters into safe, hydrogenated plasticizers |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Green chemistry : cutting-edge research for a greener sustainable future |
Abbreviated Journal |
Green Chem |
| |
Volume |
24 |
Issue |
2 |
Pages |
754-766 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Recycling of end-of-life polyvinyl chloride (PVC) calls for solutions to deal with the vast amounts of harmful phthalate plasticizers that have historically been incorporated in PVC. Here, we report on the upcycling of such waste-extracted phthalate esters into analogues of the much safer diisononyl 1,2-cyclohexanedicarboxylate plasticizer (DINCH), via a catalytic one-pot (trans)esterification-hydrogenation process. For most of the virgin phthalates, Ru/Al2O3 is a highly effective hydrogenation catalyst, yielding >99% ring-hydrogenated products under mild reaction conditions (0.1 mol% Ru, 80 degrees C, 50 bar H-2). However, applying this reaction to PVC-extracted phthalates proved problematic, (1) as benzyl phthalates are hydrogenolyzed to benzoic acids that inhibit the Ru-catalyst, and (2) because impurities in the plasticizer extract (PVC, sulfur) further retard the hydrogenation. These complications were solved by coupling the hydrogenation to an in situ (trans)esterification with a higher alcohol, and by pretreating the extract with an activated carbon adsorbent. In this way, a real phthalate extract obtained from post-consumer PVC waste was eventually completely (>99%) hydrogenated to phthalate-free, cycloaliphatic plasticizers. |
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Address |
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| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000726865200001 |
Publication Date |
2021-11-30 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.8 |
Times cited |
8 |
Open Access |
Not_Open_Access |
| |
Notes |
This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement no. 821366 (programma acronym: Circular Flooring). D. E. D. V. thanks FWO for project funding (SBO project S001819N Triple Cycle); N. J. and S. B. acknowledge the financial support from FWO and FNRS (EOS 30489208). Finally, the authors also thank S. Smolders for assistance with the TGA-MS experiments and D. Paredaens for his experimental contribution |
Approved |
Most recent IF: 9.8 |
| |
Call Number |
UA @ admin @ c:irua:184746 |
Serial |
6958 |
| Permanent link to this record |
| |
|
| |
|
Author |
Pattyn, C.; Maira, N.; Buddhadasa, M.; Vervloessem, E.; Iseni, S.; Roy, N.C.; Remy, A.; Delplancke, M.-P.; De Geyter, N.; Reniers, F. |
| |
Title |
Disproportionation of nitrogen induced by DC plasma-driven electrolysis in a nitrogen atmosphere |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| |
Volume |
24 |
Issue |
18 |
Pages |
7100-7112 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Nitrogen disproportionation i.e. its simultaneous conversion to compounds of higher (NOx) and lower (NH3) oxidation states in a N-2 DC plasma-driven electrolysis process with a plasma cathode is investigated. This type of plasma-liquid interaction exhibits a growing interest for many applications, in particular nitrogen fixation where it represents a green alternative to the Haber-Bosch process. Optical emission spectroscopy, FTIR and electrochemical sensing systems are used to characterize the gas phase physico-chemistry while the liquid phase is analyzed via ionic chromatography and colorimetric assays. Experiments suggest that lowering the discharge current enhances nitrogen reduction and facilitates the transfer of nitrogen compounds to the liquid phase. Large amounts of water vapor appear to impact the gas discharge physico-chemistry and to favor the vibrational excitation of N-2, a key parameter for an energy-efficient nitrogen fixation. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000847733600001 |
Publication Date |
2022-08-30 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 9.8 |
| |
Call Number |
UA @ admin @ c:irua:190655 |
Serial |
7145 |
| Permanent link to this record |
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|
| |
|
Author |
Weiβ, R.; Gritsch, S.; Brader, G.; Nikolic, B.; Spiller, M.; Santolin, J.; Weber, H.K.; Schwaiger, N.; Pluchon, S.; Dietel, K.; Guebitz, G.; Nyanhongo, G. |
| |
Title |
A biobased, bioactive, low CO₂ impact coating for soil improvers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
| |
Volume |
23 |
Issue |
17 |
Pages |
6501-6514 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| |
Abstract |
Lignosulfonate-based bioactive coatings as soil improvers for lawns were developed using laccase as a biocatalyst. Incorporation of glycerol, xylitol and sorbitol as plasticizers considerably reduced the brittleness of the synthesized coatings of marine carbonate granules while thermal enzyme inactivation at 100 degrees C enabled the production of stable coatings. Heat inactivation produced stable coatings with a molecular weight of 2000 kDa and a viscosity of 4.5 x 10(-3) Pas. The desired plasticity for the spray coating of soil improver granules was achieved by the addition of 2.7% of xylitol. Agriculture beneficial microorganisms (four different Bacillus species) were integrated into the coatings. The stable coatings protected the marine calcium carbonate granules, maintained the viability of the microorganisms and showed no toxic effects on the germination and growth of model plants including corn, wheat, salad, and tomato despite a slight delay in germination. Moreover, the coatings reduced the dust formation of soil improvers by 70%. CO2 emission analysis showed potential for the reduction of up to 3.4 kg CO2-eq. kg(-1) product, making it a viable alternative to fossil-based coatings. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000683056500001 |
Publication Date |
2021-08-09 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9262; 1463-9270 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.125 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 9.125 |
| |
Call Number |
UA @ admin @ c:irua:180511 |
Serial |
7558 |
| Permanent link to this record |
| |
|
| |
|
Author |
De Schouwer, F.; Claes, L.; Claes, N.; Bals, S.; Degrève, J.; De Vos, D.E. |
| |
Title |
Pd-catalyzed decarboxylation of glutamic acid and pyroglutamic acid to bio-based 2-pyrrolidone |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Green chemistry : cutting-edge research for a greener sustainable future |
Abbreviated Journal |
Green Chem |
| |
Volume |
17 |
Issue |
17 |
Pages |
2263-2270 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
In order to recycle nitrogen from nitrogen-rich waste streams, particularly protein waste, we studied the decarboxylation of pyroglutamic acid and glutamic acid in a one-pot reaction to bio-based 2-pyrrolidone. After the screening of a wide range of supported Pd and Pt catalysts, 5 wt% Pd/Al2O3 displayed the highest yield (70%) and selectivity (81%) for the decarboxylation of pyroglutamic acid in water at 250 °C and under an inert atmosphere. Side products originate from consecutive reactions of 2-pyrrolidone; different reaction pathways are proposed to explain the presence of degradation products like propionic acid, γ-hydroxybutyric acid, γ-butyrolactone and methylamine. An extensive study of the reaction parameters was performed to check their influence on selectivity and conversion. This heterogeneous catalytic system was successfully extended to the conversion of glutamic acid. |
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Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
| |
Language |
|
Wos |
000352724200027 |
Publication Date |
2015-02-17 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9262;1463-9270; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.125 |
Times cited |
47 |
Open Access |
OpenAccess |
| |
Notes |
335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 9.125; 2015 IF: 8.020 |
| |
Call Number |
c:irua:125378 |
Serial |
2564 |
| Permanent link to this record |
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|
| |
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Author |
Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. |
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Title |
Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
124 |
Issue |
6 |
Pages |
1082-1089 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments. |
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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 |
|
| |
Language |
|
Wos |
000512222500015 |
Publication Date |
2020-02-13 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
| |
Notes |
We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. |
Approved |
Most recent IF: 3.3; 2020 IF: 3.177 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:166488 |
Serial |
6340 |
| Permanent link to this record |
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Author |
Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
| |
Title |
A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
107 |
Issue |
16 |
Pages |
3690-3696 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
| |
Abstract |
An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism. |
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Address |
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000182350200005 |
Publication Date |
2003-04-17 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
9 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2003 IF: 3.679 |
| |
Call Number |
UA @ lucian @ c:irua:103300 |
Serial |
24 |
| Permanent link to this record |
| |
|
| |
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Author |
Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. |
| |
Title |
Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
108 |
Issue |
|
Pages |
13905-13912 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
|
| |
Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000224164000003 |
Publication Date |
2004-09-09 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
13 |
Open Access |
|
| |
Notes |
Fwo; Iuap P5/01 |
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
| |
Call Number |
UA @ lucian @ c:irua:49014 |
Serial |
92 |
| Permanent link to this record |
| |
|
| |
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Author |
Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C. |
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Title |
Approaches to calculation of exciton interaction energies for a molecular dimer |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
108 |
Issue |
|
Pages |
19155-19162 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
|
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Address |
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000225695100015 |
Publication Date |
2004-12-09 |
| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
35 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
| |
Call Number |
UA @ lucian @ c:irua:50259 |
Serial |
147 |
| Permanent link to this record |
| |
|
| |
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Author |
Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M. |
| |
Title |
Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
110 |
Issue |
9 |
Pages |
4030-4038 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000235944500033 |
Publication Date |
2006-03-02 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
234 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2006 IF: 4.115 |
| |
Call Number |
UA @ lucian @ c:irua:56988 |
Serial |
1540 |
| Permanent link to this record |
| |
|
| |
|
Author |
Liu, S.; Cool, P.; Collart, O.; van der Voort, P.; Vansant, E.F.; Lebedev, O.I.; Van Tendeloo, G.; Jiang, M. |
| |
Title |
The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
107 |
Issue |
|
Pages |
10405-10411 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000185401900013 |
Publication Date |
2003-09-18 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
134 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2003 IF: 3.679 |
| |
Call Number |
UA @ lucian @ c:irua:46264 |
Serial |
1643 |
| Permanent link to this record |
| |
|
| |
|
Author |
Stevens, W.J.J.; Lebeau, K.; Mertens, M.; Van Tendeloo, G.; Cool, P.; Vansant, E.F. |
| |
Title |
Investigation of the morphology of the mesoporous SBA-16 and SBA-15 materials |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
110 |
Issue |
18 |
Pages |
9183-9187 |
| |
Keywords |
A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000237451300042 |
Publication Date |
2006-05-04 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
109 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2006 IF: 4.115 |
| |
Call Number |
UA @ lucian @ c:irua:58264 |
Serial |
1738 |
| Permanent link to this record |
| |
|
| |
|
Author |
Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
| |
Title |
Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
106 |
Issue |
|
Pages |
4470-4476 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000175356900019 |
Publication Date |
2002-07-26 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
23 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2002 IF: 3.611 |
| |
Call Number |
UA @ lucian @ c:irua:46279 |
Serial |
1811 |
| Permanent link to this record |
| |
|
| |
|
Author |
Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Meskin, P.E.; Churagulov, B.R.; Bouchard, M.; Colbeau-Justin, C.; Lebedev, O.I.; Van Tendeloo, G.; Yoshimura, M. |
| |
Title |
Structural, textural, and electronic properties of a nanosized mesoporous ZnxTi1-xO2-x solid solution prepared by a supercritical drying route |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Journal of physical chemistry B |
Abbreviated Journal |
J Phys Chem B |
| |
Volume |
109 |
Issue |
43 |
Pages |
20303-20309 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000232959800037 |
Publication Date |
2005-10-27 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.177 |
Times cited |
34 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.177; 2005 IF: 4.033 |
| |
Call Number |
UA @ lucian @ c:irua:54886 |
Serial |
3264 |
| Permanent link to this record |
| |
|
| |
|
Author |
Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. |
| |
Title |
Lipid Oxidation: Role of Membrane Phase-Separated Domains |
Type |
A1 Journal Article |
| |
Year |
2021 |
Publication |
Journal Of Chemical Information And Modeling |
Abbreviated Journal |
J Chem Inf Model |
| |
Volume |
61 |
Issue |
6 |
Pages |
2857-2868 |
| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
| |
Abstract |
Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000669541400034 |
Publication Date |
2021-06-28 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.76 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de NÃvel Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 3.76 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:179766 |
Serial |
6806 |
| Permanent link to this record |
| |
|
| |
|
Author |
Ghasemitarei, M.; Privat-Maldonado, A.; Yusupov, M.; Rahnama, S.; Bogaerts, A.; Ejtehadi, M.R. |
| |
Title |
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Journal Of Chemical Information And Modeling |
Abbreviated Journal |
J Chem Inf Model |
| |
Volume |
62 |
Issue |
1 |
Pages |
129-141 |
| |
Keywords |
A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000740019000001 |
Publication Date |
2022-01-10 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.6 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. |
Approved |
Most recent IF: 5.6 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:185485 |
Serial |
7050 |
| Permanent link to this record |
| |
|
| |
|
Author |
Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. |
| |
Title |
Conformational analysis of TMC114, a novel HIV-1 protease inhibitor |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of Chemical Information and Modeling |
Abbreviated Journal |
J Chem Inf Model |
| |
Volume |
48 |
Issue |
1 |
Pages |
99-108 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000252713700009 |
Publication Date |
2008-01-04 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9596;1549-960X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.76 |
Times cited |
13 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.76; 2008 IF: 3.643 |
| |
Call Number |
UA @ lucian @ c:irua:67463 |
Serial |
491 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bal, K.M.; Neyts, E.C. |
| |
Title |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
| |
Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000362921700004 |
Publication Date |
2015-09-02 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
|
| |
Notes |
K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. |
Approved |
Most recent IF: 5.245; 2015 IF: 5.498 |
| |
Call Number |
c:irua:128183 |
Serial |
3991 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bal, K.M. |
| |
Title |
Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Chemical Theory And Computation |
Abbreviated Journal |
J Chem Theory Comput |
| |
Volume |
17 |
Issue |
11 |
Pages |
6766-6774 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision. |
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Address |
|
| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000718183600008 |
Publication Date |
2021-10-29 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.245 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 5.245 |
| |
Call Number |
UA @ admin @ c:irua:184676 |
Serial |
8479 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. |
| |
Title |
Establishing uniform acceptance in force biased Monte Carlo simulations |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
| |
Volume |
8 |
Issue |
6 |
Pages |
1865-1869 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. |
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Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000305092400002 |
Publication Date |
2012-05-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9618;1549-9626; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.245 |
Times cited |
20 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 5.245; 2012 IF: 5.389 |
| |
Call Number |
UA @ lucian @ c:irua:99090 |
Serial |
1082 |
| Permanent link to this record |
| |
|
| |
|
Author |
De Wael, K.; Bashir, Q.; van Vlierberghe, S.; Dubruel, P.; Heering, H.A.; Adriaens, A. |
| |
Title |
Electrochemical determination of hydrogen peroxide with cytochrome c peroxidase and horse heart cytochrome c entrapped in a gelatin hydrogel |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Bioelectrochemistry: an international journal devoted to electrochemical aspects of biology and biological aspects of electrochemistry |
Abbreviated Journal |
Bioelectrochemistry |
| |
Volume |
83 |
Issue |
|
Pages |
15-18 |
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
A novel and versatile method, based on a membrane-free enzyme electrode in which both the enzyme and a mediator protein are entrapped in a gelatine hydrogel was developed for the fabrication of biosensors. As a proof of principle, we prepared a hydrogen peroxide biosensor by successfully entrapping both horse heart cytochrome c (HHC) and Saccharomyces cerevisae cytochrome c peroxidase (CCP) in a gelatin matrix which is immobilized on a gold electrode. This electrode was first pretreated with 6-mercaptohexanol. The biosensor displayed a rapid response and an expanded linear response range from 0 to 0.3 mM (R = 0.987) with a detection limit of 1 × 10− 5 M in a HEPES buffer solution (pH 7.0). This method of encapsulation is now further investigated for industrial biosensor applications. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000297962500003 |
Publication Date |
2011-08-03 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1567-5394 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.346 |
Times cited |
31 |
Open Access |
|
| |
Notes |
; Karolien De Wael is grateful to the Research Foundation-Flanders (FWO, Belgium) for her postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.346; 2012 IF: 3.947 |
| |
Call Number |
UA @ admin @ c:irua:92067 |
Serial |
5589 |
| Permanent link to this record |
