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Author | Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A. | ||||
Title | Atmospheric pressure glow discharge for CO2 conversion : model-based exploration of the optimum reactor configuration | Type | A1 Journal article | ||
Year | 2019 | Publication | Chemical engineering journal | Abbreviated Journal | Chem Eng J |
Volume | 362 | Issue | 362 | Pages | 830-841 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000457863500084 | Publication Date | 2019-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.216 | Times cited | 4 | Open Access | Not_Open_Access: Available from 15.10.2019 |
Notes | Approved | Most recent IF: 6.216 | |||
Call Number | UA @ admin @ c:irua:157459 | Serial | 5269 | ||
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Author | Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A. | ||||
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 | |
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) | ||||
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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Publisher | Place of Publication | Editor | |||
Language | Wos | 000626511800005 | Publication Date | 2020-08-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | 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 | |
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 | ||
Call Number | PLASMANT @ plasmant @c:irua:170609 | Serial | 6410 | ||
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Author | Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
Title | On the kinetics and equilibria of plasma-based dry reforming of methane | Type | A1 Journal article | ||
Year | 2021 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
Volume | 405 | Issue | Pages | 126630 | |
Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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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Publisher | Place of Publication | Editor | |||
Language | Wos | 000621197700003 | Publication Date | 2020-08-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | 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 | |
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 | ||
Call Number | PLASMANT @ plasmant @c:irua:172458 | Serial | 6411 | ||
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Author | Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L. | ||||
Title | The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study | Type | A1 Journal article | ||
Year | 2023 | Publication | Surfaces and interfaces | Abbreviated Journal | |
Volume | 36 | Issue | Pages | 102602 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride (SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5 and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective (111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface, accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively. The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6 activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed plasmas. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000916285000001 | Publication Date | 2022-12-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2468-0230 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.2 | Times cited | Open Access | OpenAccess | |
Notes | National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; | Approved | Most recent IF: 6.2; 2023 IF: NA | ||
Call Number | PLASMANT @ plasmant @c:irua:194364 | Serial | 7244 | ||
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Author | Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. | ||||
Title | Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings | Type | A1 Journal article | ||
Year | 2020 | Publication | Surfaces and interfaces | Abbreviated Journal | |
Volume | 21 | Issue | Pages | ||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000697616300009 | Publication Date | 2020-10-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2468-0230 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.2 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 6.2; 2020 IF: NA | |||
Call Number | UA @ admin @ c:irua:181685 | Serial | 7400 | ||
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Author | Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. | ||||
Title | Atomic level mechanisms of graphene healing by methane-based plasma radicals | Type | A1 Journal article | ||
Year | 2023 | Publication | FlatChem | Abbreviated Journal | FlatChem |
Volume | 39 | Issue | Pages | 100506 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000990342500001 | Publication Date | 2023-04-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2452-2627 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor ![]() |
6.2 | Times cited | Open Access | OpenAccess | |
Notes | U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 6.2; 2023 IF: NA | ||
Call Number | PLASMANT @ plasmant @c:irua:197442 | Serial | 8813 | ||
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Author | Aerts, R.; Tu, X.; Van Gaens, W.; Whitehead, J.C.; Bogaerts, A. | ||||
Title | Gas purification by nonthermal plasma : a case study of ethylene | Type | A1 Journal article | ||
Year | 2013 | Publication | Environmental science and technology | Abbreviated Journal | Environ Sci Technol |
Volume | 47 | Issue | 12 | Pages | 6478-6485 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The destruction of ethylene in a dielectric barrier discharge plasma is investigated by the combination of kinetic modeling and experiments, as a case study for plasma-based gas purification. The influence of the specific energy deposition on the removal efficiency and the selectivity toward CO and CO2 is studied for different concentrations of ethylene. The model allows the identication of the destruction pathway in dry and humid air. The latter is found to be mainly initiated by metastable N2 molecules, but the further destruction steps are dominated by O atoms and OH radicals. Upon increasing air humidity, the removal efficiency drops by ±15% (from 85% to 70%), but the selectivity toward CO and CO2 stays more or less constant at 60% and 22%, respectively. Beside CO and CO2, we also identified acetylene, formaldehyde, and water as byproducts of the destruction process, with concentrations of 1606 ppm, 15033 ppm, and 185 ppm in humid air (with 20% RH), respectively. Finally, we investigated the byproducts generated by the humid air discharge itself, which are the greenhouse gases O3, N2O, and the toxic gas NO2. | ||||
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Publisher | Place of Publication | Easton, Pa | Editor | ||
Language | Wos | 000320749000051 | Publication Date | 2013-05-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0013-936X;1520-5851; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.198 | Times cited | 56 | Open Access | |
Notes | Approved | Most recent IF: 6.198; 2013 IF: 5.481 | |||
Call Number | UA @ lucian @ c:irua:108743 | Serial | 1319 | ||
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Author | Vanraes, P.; Wardenier, N.; Surmont, P.; Lynen, F.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C.; Bogaerts, A. | ||||
Title | Removal of alachlor, diuron and isoproturon in water in a falling film dielectric barrier discharge (DBD) reactor combined with adsorption on activated carbon textile: Reaction mechanisms and oxidation by-products | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of hazardous materials | Abbreviated Journal | J Hazard Mater |
Volume | 354 | Issue | Pages | 180-190 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A falling film dielectric barrier discharge (DBD) plasma reactor combined with adsorption on activated carbon textile material was optimized to minimize the formation of hazardous oxidation by-products from the treatment of persistent pesticides (alachlor, diuron and isoproturon) in water. The formation of by-products and the reaction mechanism was investigated by HPLC-TOF-MS. The maximum concentration of each by-product was at least two orders of magnitude below the initial pesticide concentration, during the first 10 min of treatment. After 30 min of treatment, the individual by-product concentrations had decreased to values of at least three orders of magnitude below the initial pesticide concentration. The proposed oxidation pathways revealed five main oxidation steps: dechlorination, dealkylation, hydroxylation, addition of a double-bonded oxygen and nitrification. The latter is one of the main oxidation mechanisms of diuron and isoproturon for air plasma treatment. To our knowledge, this is the first time that the formation of nitrificated intermediates is reported for the plasma treatment of non-phenolic compounds. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000437814600021 | Publication Date | 2018-05-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0304-3894 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.065 | Times cited | 4 | Open Access | Not_Open_Access: Available from 04.05.2020 |
Notes | This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors would like to thank Carbon Cloth Division for Zorflex® samples and personally thank Jack Taylor for fruitful discussion of active carbon water treatment processes | Approved | Most recent IF: 6.065 | ||
Call Number | PLASMANT @ plasmant @c:irua:152179 | Serial | 4989 | ||
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Author | Wardenier, N.; Vanraes, P.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C. | ||||
Title | Removal of micropollutants from water in a continuous-flow electrical discharge reactor | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of hazardous materials | Abbreviated Journal | J Hazard Mater |
Volume | 362 | Issue | 362 | Pages | 238-245 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The emergence of micropollutants into our aquatic resources is regarded as an issue of increasing environmental concern. To protect the aquatic environment against further contamination with micropollutants, treatment with advanced oxidation processes (AOPs) is put forward as a promising technique. In this work, an innovative AOP based on electrical discharges in a continuous-flow pulsed dielectric barrier discharge (DBD) reactor with falling water film over activated carbon textile is examined for its potential application in water treatment. The effect of various operational parameters including feed gas type, gas flow rate, water flow rate and power on removal and energy efficiency has been studied. To this end, a synthetic micropollutant mixture containing five pesticides (atrazine, alachlor, diuron, dichlorvos and pentachlorophenol), two pharmaceuticals (carbamazepine and 1,7-alpha-ethinylestradiol), and 1 plasticizer (bisphenol A) is used. While working under optimal conditions, energy consumption was situated in the range 2.42-4.25 kW h/m(3), which is about two times lower than the economically viable energy cost of AOPs (5 kW h/m(3)). Hence, the application of non-thermal plasma could be regarded as a promising alternative AOP for (industrial) wastewater remediation. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000449127500027 | Publication Date | 2018-08-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0304-3894 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.065 | Times cited | 13 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 6.065 | |||
Call Number | UA @ admin @ c:irua:155358 | Serial | 5279 | ||
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Author | Buekenhoudt, A.; Bisignano, F.; De Luca, G.; Vandezande, P.; Wouters, M.; Verhulst, K. | ||||
Title | Unravelling the solvent flux behaviour of ceramic nanofiltration and ultrafiltration membranes | Type | A1 Journal article | ||
Year | 2013 | Publication | Journal of membrane science | Abbreviated Journal | J Membrane Sci |
Volume | 439 | Issue | Pages | 36-47 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | In order to increase the understanding of the underlying processes in organic solvent nanofiltration (OSN), a study has been undertaken aimed at clarifying the solvent flux behaviour of ceramic nanofiltration and ultrafiltration membranes. Ceramic membranes were chosen for their non-swelling character. Pure water and a variation of 11 different organic solvents were measured on a series of different ceramic membranes with pore-size diameters ranging from 0.9 nm up to 100 nm. To avoid any historical effects, each flux measurement was carried out on a new membrane. The flux results were analysed in a phenomenological way, and a common very simple linear relationship was observed between the product of flux and viscosity of the solvent, and the total Hansen solubility parameter of the solvent. The linear relationship was found for all membranes, independent of the membrane pore size and the membrane material. The slope of the linear relationship was found to depend exponentially on the pore-size diameter and on the polarity of the membrane surface. This result emphasizes the importance of viscosity in the solvent transport, but also of the polarity difference between membrane surface and solvent. The very simple flux model deduced, allows a straightforward prediction of the flux of any solvent or solvent mixture, once the water flux of the membrane is known. At the high pore-size end, the phenomenological model naturally transforms into the viscous-flow or pore-flow behaviour as required. A tentative physical explanation of the model takes into account the presence and extension of a water layer adsorbed to the total pore surface of these membranes. This work also shows that the water flux of a hydrophilic membrane gives a good indication of its molecular weight cut-off (MWCO), and therefore of its separation performance in water. (C)0 2013 Elsevier B.V. All rights reserved. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000319501200005 | Publication Date | 2013-03-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0376-7388; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
6.035 | Times cited | 55 | Open Access | |
Notes | Approved | Most recent IF: 6.035; 2013 IF: 4.908 | |||
Call Number | UA @ lucian @ c:irua:109568 | Serial | 3816 | ||
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Author | Kovács, A.; Yusupov, M.; Cornet, I.; Billen, P.; Neyts, E.C. | ||||
Title | Effect of natural deep eutectic solvents of non-eutectic compositions on enzyme stability | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Molecular Liquids | Abbreviated Journal | J Mol Liq |
Volume | 366 | Issue | Pages | 120180-17 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
Abstract | Natural deep eutectic solvents (NADES) represent a green alternative to common organic solvents in the biochemical industry due to their benign behavior and tailorable properties, in particular as media for enzymatic reactions. However, to fully exploit their potential in enzymatic reactions, there is a need for a more fundamental understanding of how these neoteric solvents influence the course of these reac-tions. Thus, the aim of this study is to investigate the influence of NADES with various molar composi-tions on the stability and structure of enzymes, applying molecular dynamics simulations. This can help to better understand the effect of individual compounds of NADES, in addition to eutectic mixtures. More specifically, we simulate the behavior of Candida antarctica lipase B (CALB) enzyme in NADES com-posed of choline chloride with either urea, ethylene glycol or glycerol. Hereto, we monitor the NADES microstructure, the general stability of the enzyme and changes in the structure of its active sites and sur-face residues. Our simulations show that none of the studied NADES systems significantly disrupt the microstructure of the solvent or the stability of the CALB enzyme within the time scales of the simula-tions. The enzyme preserves its initial structure, size and intra-chain hydrogen bonds in all investigated compositions and, for the first time reported, also in NADES with increased hydrogen bond donating com-pound ratios. As the main novelty, our results indicate that, in addition to the composition, the molar ratio can be an additional variable to fine-tune the physicochemical properties of NADES without altering the enzyme characteristics. These findings could facilitate the development and application of task -tailored NADES media for biocatalytic processes. (c) 2022 Elsevier B.V. All rights reserved. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000865431800010 | Publication Date | 2022-08-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0167-7322 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor ![]() |
6 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6 | |||
Call Number | UA @ admin @ c:irua:191538 | Serial | 7265 | ||
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Author | Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. | ||||
Title | Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions | Type | A1 Journal Article;Plasma catalysis | ||
Year | 2021 | Publication | Acs Sustainable Chemistry & Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
Volume | 9 | Issue | 39 | Pages | 13151-13163 |
Keywords | A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000705367800004 | Publication Date | 2021-10-04 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.951 | Times cited | Open Access | OpenAccess | |
Notes | Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out 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), 13162 | Approved | Most recent IF: 5.951 | ||
Call Number | PLASMANT @ plasmant @c:irua:182482 | Serial | 6811 | ||
Permanent link to this record | |||||
Author | Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
Volume | 11 | Issue | 2 | Pages | 401-406 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000508473400008 | Publication Date | 2020-01-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.7 | Times cited | Open Access | ||
Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
Call Number | PLASMANT @ plasmant @c:irua:165587 | Serial | 5442 | ||
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Author | Ghorbanfekr, H.; Behler, J.; Peeters, F.M. | ||||
Title | Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
Volume | 11 | Issue | 17 | Pages | 7363-7370 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000569375400061 | Publication Date | 2020-08-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.7 | Times cited | 35 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
Call Number | UA @ admin @ c:irua:171996 | Serial | 6546 | ||
Permanent link to this record | |||||
Author | Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. | ||||
Title | Clogging and unclogging of hydrocarbon-contaminated nanochannels | Type | A1 Journal article | ||
Year | 2022 | Publication | The journal of physical chemistry letters | Abbreviated Journal | J Phys Chem Lett |
Volume | 13 | Issue | 49 | Pages | 11454-11463 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000893147700001 | Publication Date | 2022-12-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor ![]() |
5.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.7 | |||
Call Number | UA @ admin @ c:irua:192815 | Serial | 7263 | ||
Permanent link to this record | |||||
Author | Gerrits, N.; Jackson, B.; Bogaerts, A. | ||||
Title | Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces | Type | A1 Journal Article | ||
Year | 2024 | Publication | The Journal of Physical Chemistry Letters | Abbreviated Journal | J. Phys. Chem. Lett. |
Volume | 15 | Issue | 9 | Pages | 2566-2572 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001177959900001 | Publication Date | 2024-03-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor ![]() |
5.7 | Times cited | Open Access | ||
Notes | Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. | Approved | Most recent IF: 5.7; 2024 IF: 9.353 | ||
Call Number | PLASMANT @ plasmant @c:irua:204818 | Serial | 9114 | ||
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Author | Balazs, L.; Gijbels, R.; Vertes, A. | ||||
Title | Expansion of laser-generated plumes near the plasma ignition threshold | Type | A1 Journal article | ||
Year | 1991 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 63 | Issue | Pages | 314-320 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1991EX23500005 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.636 | Times cited | 71 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:704 | Serial | 1134 | ||
Permanent link to this record | |||||
Author | Vertes, A.; Irinyi, G.; Gijbels, R. | ||||
Title | Hydrodynamic model of matrix-assisted laser desorption mass spectrometry | Type | A1 Journal article | ||
Year | 1993 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 65 | Issue | Pages | 2389-2393 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1993LU63400039 | Publication Date | 2007-05-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.636 | Times cited | 100 | Open Access | |
Notes | Approved | CHEMISTRY, PHYSICAL 77/144 Q3 # MATHEMATICS, INTERDISCIPLINARY 19/101 Q1 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 17/35 Q2 # | |||
Call Number | UA @ lucian @ c:irua:6161 | Serial | 1530 | ||
Permanent link to this record | |||||
Author | van Straaten, M.; Gijbels, R.; Vertes, A. | ||||
Title | Influence of axial and radial diffusion processes on the analytical performance of a glow discharge cell | Type | A1 Journal article | ||
Year | 1992 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 64 | Issue | Pages | 1855-1863 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1992JK79600022 | Publication Date | 2005-03-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.636 | Times cited | 43 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:4199 | Serial | 1617 | ||
Permanent link to this record | |||||
Author | Bogaerts, A.; Gijbels, R. | ||||
Title | Two-dimensional model of a direct current glow discharge : description of the argon metastable atoms, sputtered atoms and ions | Type | A1 Journal article | ||
Year | 1996 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 68 | Issue | 15 | Pages | 2676-2685 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A two-dimensional model is presented that describes the behavior of argon metastable atoms, copper atoms, and copper ions in an argon direct. current glow discharge, in the standard cell of the VG9000 glow discharge mass spectrometer for analyzing flat samples. The model is combined with a previously developed model for the electrons, argon ions, and atoms in the same cell to obtain an overall picture of the glow discharge, The results of the present model comprise the number densities of the described plasma species, the relative contributions of different production and loss processes for the argon metastable atoms, the thermalization profile of the sputtered copper atoms, the relative importance of the different ionization mechanisms for the copper atoms, the ionization degree of copper, the copper ion-to-argon ion density ratio, and the relative roles of copper ions, argon ions, and atoms in the sputtering process. All these quantities are calculated for a range of voltages and pressures, Moreover, since the sticking coefficient of copper atoms on solid surfaces is not well-known in the literature, the influence of this parameter on the results is briefly discussed. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1996VA00300042 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.636 | Times cited | 57 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:16242 | Serial | 3775 | ||
Permanent link to this record | |||||
Author | Bogaerts, A.; Gijbels, R.; Goedheer, W.J. | ||||
Title | Two-dimensional model of a direct current glow discharge: description of the electrons, argon ions and fast argon atoms | Type | A1 Journal article | ||
Year | 1996 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 68 | Issue | 14 | Pages | 2296-2303 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | A1996UY08700002 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.636 | Times cited | 70 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:16241 | Serial | 3776 | ||
Permanent link to this record | |||||
Author | Kumar, N.; Perez-Novo, C.; Shaw, P.; Logie, E.; Privat-Maldonado, A.; Dewilde, S.; Smits, E.; Berghe, W.V.; Bogaerts, A. | ||||
Title | Physical plasma-derived oxidants sensitize pancreatic cancer cells to ferroptotic cell death | Type | A1 Journal article | ||
Year | 2021 | Publication | Free Radical Biology And Medicine | Abbreviated Journal | Free Radical Bio Med |
Volume | 166 | Issue | Pages | 187-200 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
Abstract | Despite modern therapeutic advances, the survival prospects of pancreatic cancer patients remain poor, due to chemoresistance and dysregulated oncogenic kinase signaling networks. We applied a novel kinome activitymapping approach using biological peptide targets as phospho-sensors to identify vulnerable kinase dependencies for therapy sensitization by physical plasma. Ser/Thr-kinome specific activity changes were mapped upon induction of ferroptotic cell death in pancreatic tumor cells exposed to reactive oxygen and nitrogen species of plasma-treated water (PTW). This revealed a broad kinome activity response involving the CAMK, the AGC and CMGC family of kinases. This systems-level kinome network response supports stress adaptive switches between chemoresistant anti-oxidant responses of Kelch-like ECH-associated protein 1 (KEAP1)/Heme Oxygenase 1 (HMOX1) and ferroptotic cell death sensitization upon suppression of Nuclear factor (erythroid derived 2)-like 2 (NRF2) and Glutathione peroxidase 4 (GPX4). This is further supported by ex vivo experiments in the chicken chorioallantoic membrane assay, showing decreased GPX4 and Glutathione (GSH) expression as well as increased lipid peroxidation, along with suppressed BxPC-3 tumor growth in response to PTW. Taken all together, we demonstrate that plasma treated water-derived oxidants sensitize pancreatic cancer cells to ferroptotic cell death by targeting a NRF2-HMOX1-GPX4 specific kinase signaling network. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000632703400001 | Publication Date | 2021-02-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0891-5849 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.606 | Times cited | Open Access | OpenAccess | |
Notes | We gratefully acknowledge the financial support obtained from the Research Foundation Flanders (FWO), Belgium, grant number 12J5617 N and Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship, India, grant number D.O.NO.BT/HRD/35/02/2006. We are thankful to the Laboratory of Experimental Hematology, for providing the facilities for the experimental and fluorescence microscopy work. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), Belgium. The Kinome profiling was performed at the Epigenetic Signaling service facility (PPES-UA) funded by the Hercules Foundation and Foundation against cancer Belgium (KOTK 7872). | Approved | Most recent IF: 5.606 | ||
Call Number | PLASMANT @ plasmant @c:irua:176878 | Serial | 6711 | ||
Permanent link to this record | |||||
Author | Privat-Maldonado, A.; Verloy, R.; Cardenas Delahoz, E.; Lin, A.; Vanlanduit, S.; Smits, E.; Bogaerts, A. | ||||
Title | Cold Atmospheric Plasma Does Not Affect Stellate Cells Phenotype in Pancreatic Cancer Tissue in Ovo | Type | A1 Journal article | ||
Year | 2022 | Publication | International Journal Of Molecular Sciences | Abbreviated Journal | Int J Mol Sci |
Volume | 23 | Issue | 4 | Pages | 1954 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
Abstract | Pancreatic ductal adenocarcinoma (PDAC) is a challenging neoplastic disease, mainly due to the development of resistance to radio- and chemotherapy. Cold atmospheric plasma (CAP) is an alternative technology that can eliminate cancer cells through oxidative damage, as shown in vitro, in ovo, and in vivo. However, how CAP affects the pancreatic stellate cells (PSCs), key players in the invasion and metastasis of PDAC, is poorly understood. This study aims to determine the effect of an anti-PDAC CAP treatment on PSCs tissue developed in ovo using mono- and co-cultures of RLT-PSC (PSCs) and Mia PaCa-2 cells (PDAC). We measured tissue reduction upon CAP treatment and mRNA expression of PSC activation markers and extracellular matrix (ECM) remodelling factors via qRT-PCR. Protein expression of selected markers was confirmed via immunohistochemistry. CAP inhibited growth in Mia PaCa-2 and co-cultured tissue, but its effectiveness was reduced in the latter, which correlates with reduced ki67 levels. CAP did not alter the mRNA expression of PSC activation and ECM remodelling markers. No changes in MMP2 and MMP9 expression were observed in RLT-PSCs, but small changes were observed in Mia PaCa-2 cells. Our findings support the ability of CAP to eliminate PDAC cells, without altering the PSCs. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000763630900001 | Publication Date | 2022-02-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1422-0067 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.6 | Times cited | Open Access | OpenAccess | |
Notes | The authors would like to thank Hanne Verswyvel for her support with sample collection from the in ovo model and Peter Ponsaerts for providing the facilities for the microscopy studies. | Approved | Most recent IF: 5.6 | ||
Call Number | PLASMANT @ plasmant @c:irua:187155 | Serial | 7049 | ||
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 | Nematollahi, P.; Neyts, E.C. | ||||
Title | Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Catalysis A-General | Abbreviated Journal | Appl Catal A-Gen |
Volume | 602 | Issue | Pages | 117716-10 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000554006800046 | Publication Date | 2020-06-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0926-860x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.5 | Times cited | Open Access | ||
Notes | ; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ; | Approved | Most recent IF: 5.5; 2020 IF: 4.339 | ||
Call Number | UA @ admin @ c:irua:171219 | Serial | 6485 | ||
Permanent link to this record | |||||
Author | Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. | ||||
Title | SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of chemical theory and computation | Abbreviated Journal | |
Volume | 19 | Issue | 1 | Pages | 245-270 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000903286100001 | Publication Date | 2022-12-19 | |
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 ![]() |
5.5 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 5.5; 2023 IF: 5.245 | |||
Call Number | UA @ admin @ c:irua:193426 | Serial | 7274 | ||
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Author | Shaw, P.; Vanraes, P.; Kumar, N.; Bogaerts, A. | ||||
Title | Possible Synergies of Nanomaterial-Assisted Tissue Regeneration in Plasma Medicine: Mechanisms and Safety Concerns | Type | A1 Journal article | ||
Year | 2022 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 12 | Issue | 19 | Pages | 3397 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric plasma and nanomedicine originally emerged as individual domains, but are increasingly applied in combination with each other. Most research is performed in the context of cancer treatment, with only little focus yet on the possible synergies. Many questions remain on the potential of this promising hybrid technology, particularly regarding regenerative medicine and tissue engineering. In this perspective article, we therefore start from the fundamental mechanisms in the individual technologies, in order to envision possible synergies for wound healing and tissue recovery, as well as research strategies to discover and optimize them. Among these strategies, we demonstrate how cold plasmas and nanomaterials can enhance each other’s strengths and overcome each other’s limitations. The parallels with cancer research, biotechnology and plasma surface modification further serve as inspiration for the envisioned synergies in tissue regeneration. The discovery and optimization of synergies may also be realized based on a profound understanding of the underlying redox- and field-related biological processes. Finally, we emphasize the toxicity concerns in plasma and nanomedicine, which may be partly remediated by their combination, but also partly amplified. A widespread use of standardized protocols and materials is therefore strongly recommended, to ensure both a fast and safe clinical implementation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000866927800001 | Publication Date | 2022-09-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor ![]() |
5.3 | Times cited | Open Access | OpenAccess | |
Notes | This research was funded by the Methusalem Grant of UAntwerp, and the Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship (BT/RLF/Re-entry/27/2019), as well as the Science and Engineering Research Board (SERB), Core Research Grant (CRG/2021/001935), Department of Science and Technology, India. | Approved | Most recent IF: 5.3 | ||
Call Number | PLASMANT @ plasmant @c:irua:191493 | Serial | 7108 | ||
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Author | Bogaerts, A.; Centi, G.; Hessel, V.; Rebrov, E. | ||||
Title | Challenges in unconventional catalysis | Type | A1 Journal article | ||
Year | 2023 | Publication | Catalysis today | Abbreviated Journal | |
Volume | 420 | Issue | Pages | 114180 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Catalysis science and technology increased efforts recently to progress beyond conventional “thermal” catalysis and face the challenges of net-zero emissions and electrification of production. Nevertheless, a better gaps and opportunities analysis is necessary. This review analyses four emerging areas of unconventional or less- conventional catalysis which share the common aspect of using directly renewable energy sources: (i) plasma catalysis, (ii) catalysis for flow chemistry and process intensification, (iii) application of electromagnetic (EM) fields to modulate catalytic activity and (iv) nanoscale generation at the catalyst interface of a strong local EM by plasmonic effect. Plasma catalysis has demonstrated synergistic effects, where the outcome is higher than the sum of both processes alone. Still, the underlying mechanisms are complex, and synergy is not always obtained. There is a crucial need for a better understanding to (i) design catalysts tailored to the plasma environment, (ii) design plasma reactors with optimal transport of plasma species to the catalyst surface, and (iii) tune the plasma conditions so they work in optimal synergy with the catalyst. Microfluidic reactors (flow chemistry) is another emerging sector leading to the intensification of catalytic syntheses, particularly in organic chemistry. New unconventional catalysts must be designed to exploit in full the novel possibilities. With a focus on (a) continuous-flow photocatalysis, (b) electrochemical flow catalysis, (c) microwave flow catalysis and (d) ultra sound flow activation, a series of examples are discussed, with also indications on scale-up and process indus trialisation. The third area discussed regards the effect on catalytic performances of applying oriented EM fields spanning several orders of magnitude. Under well-defined conditions, gas breakdown and, in some cases, plasma formation generates activated gas phase species. The EM field-driven chemical conversion processes depend further on structured electric/magnetic catalysts, which shape the EM field in strength and direction. Different effects influencing chemical conversion have been reported, including reduced activation energy, surface charging, hot spot generation, and selective local heating. The last topic discussed is complementary to the third, focusing on the possibility of tuning the photo- and electro-catalytic properties by creating a strong localised electrical field with a plasmonic effect. The novel possibilities of hot carriers generated by the plasmonic effect are also discussed. This review thus aims to stimulate the reader to make new, creative catalysis to address the challenges of reaching a carbon-neutral world. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001004623300001 | Publication Date | 2023-05-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0920-5861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.3 | Times cited | Open Access | OpenAccess | |
Notes | The EU ERC Synergy SCOPE project supported this work (project ID 810182) “ Surface-COnfined fast-modulated Plasma for process and Energy intensification in small molecules conversion”. This review thus aims to stimulate the reader to make new, creative catalysis to address the challenges of reaching a carbon-neutral world. | Approved | Most recent IF: 5.3; 2023 IF: 4.636 | ||
Call Number | PLASMANT @ plasmant @c:irua:196446 | Serial | 7380 | ||
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Author | Ndayirinde, C.; Gorbanev, Y.; Ciocarlan, R.-G.; De Meyer, R.; Smets, A.; Vlasov, E.; Bals, S.; Cool, P.; Bogaerts, A. | ||||
Title | Plasma-catalytic ammonia synthesis : packed catalysts act as plasma modifiers | Type | A1 Journal article | ||
Year | 2023 | Publication | Catalysis today | Abbreviated Journal | |
Volume | 419 | Issue | Pages | 114156-12 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We studied the plasma-catalytic production of NH3 from H2 and N2 in a dielectric barrier discharge plasma reactor using five different Co-based catalysts supported on Al2O3, namely Co/Al2O3, CoCe/Al2O3, CoLa/Al2O3, CoCeLa/Al2O3 and CoCeMg/Al2O3. The catalysts were characterized via several techniques, including SEM-EDX, and their performance was compared. The best performing catalyst was found to be CoLa/Al2O3, but the dif-ferences in NH3 concentration, energy consumption and production rate between the different catalysts were limited under the same conditions (i.e. feed gas, flow rate and ratio, and applied power). At the same time, the plasma properties, such as the plasma power and current profile, varied significantly depending on the catalyst. Taken together, these findings suggest that in the production of NH3 by plasma catalysis, our catalysts act as plasma modifiers, i.e., they change the discharge properties and hence the gas phase plasma chemistry. Importantly, this effect dominates over the direct catalytic effect (as e.g. in thermal catalysis) defined by the chemistry on the catalyst surface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000987221300001 | Publication Date | 2023-04-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0920-5861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.3 | Times cited | 3 | Open Access | OpenAccess |
Notes | 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 Methusalem project of the University of Antwerp. We also gratefully acknowledge the NH3-TPD analysis performed by Sander Bossier. | Approved | Most recent IF: 5.3; 2023 IF: 4.636 | ||
Call Number | UA @ admin @ c:irua:197268 | Serial | 8917 | ||
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Author | Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; | ||||
Title | Multilayer MoS2 growth by metal and metal oxide sulfurization | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 4 | Issue | 4 | Pages | 1295-1304 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000370723300020 | Publication Date | 2016-01-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor ![]() |
5.256 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.256 | |||
Call Number | UA @ lucian @ c:irua:132327 | Serial | 4211 | ||
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