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Author | Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. | ||||
Title | Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream | Type | A1 Journal article | ||
Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
Volume | 442 | Issue | Pages | 136268 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000797716700002 | Publication Date | 0000-00-00 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit | Approved | Most recent IF: 15.1 | ||
Call Number | PLASMANT @ plasmant @c:irua:188286 | Serial | 7052 | ||
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Author | Girard-Sahun, F.; Biondo, O.; Trenchev, G.; van Rooij, G.; Bogaerts, A. | ||||
Title | Carbon bed post-plasma to enhance the CO2 conversion and remove O2 from the product stream | Type | A1 Journal article | ||
Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
Volume | 442 | Issue | Pages | 136268 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | CO2 conversion by plasma technology is gaining increasing interest. We present a carbon (charcoal) bed placed after a Gliding Arc Plasmatron (GAP) reactor, to enhance the CO2 conversion, promote O/O2 removal and in crease the CO fraction in the exhaust mixture. By means of an innovative (silo) system, the carbon is constantly supplied, to avoid carbon depletion upon reaction with O/O2. Using this carbon bed, the CO2 conversion is enhanced by almost a factor of two (from 7.6 to 12.6%), while the CO concentration even increases by a factor of three (from 7.2 to 21.9%), and O2 is completely removed from the exhaust mixture. Moreover, the energy ef ficiency of the conversion process drastically increases from 27.9 to 45.4%, and the energy cost significantly drops from 41.9 to 25.4 kJ.L− 1. We also present the temperature as a function of distance from the reactor outlet, as well as the CO2, CO and O2 concentrations and the temperature in the carbon bed as a function of time, which is important for understanding the underlying mechanisms. Indeed, these time-resolved measurements reveal that the initial enhancements in CO2 conversion and in CO concentration are not maintained in our current setup. Therefore, we present a model to study the gasification of carbon with different feed gases (i.e., O2, CO and CO2 separately), from which we can conclude that the oxygen coverage at the surface plays a key role in determining the product composition and the rate of carbon consumption. Indeed, our model insights indicate that the drop in CO2 conversion and in CO concentration after a few minutes is attributed to deactivation of the carbon bed, due to rapid formation of oxygen complexes at the surface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000797716700002 | Publication Date | 0000-00-00 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | Horizon 2020 Marie Skłodowska-Curie Actions; European Research Council; This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant agreement No 813393 (PIONEER). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank R. De Meyer, K. Leyssens and S. Defossé for performing the charcoal characterizations. | Approved | Most recent IF: 15.1 | ||
Call Number | PLASMANT @ plasmant @c:irua:188286 | Serial | 7053 | ||
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Author | Van Alphen, S.; Ahmadi Eshtehardi, H.; O'Modhrain, C.; Bogaerts, J.; Van Poyer, H.; Creel, J.; Delplancke, M.-P.; Snyders, R.; Bogaerts, A. | ||||
Title | Effusion nozzle for energy-efficient NOx production in a rotating gliding arc plasma reactor | Type | A1 Journal article | ||
Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
Volume | 443 | Issue | Pages | 136529 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma-based NOx production is of interest for sustainable N2 fixation, but more research is needed to improve its performance. One of the current limitations is recombination of NO back into N2 and O2 molecules immediately after the plasma reactor. Therefore, we developed a novel so-called “effusion nozzle”, to improve the performance of a rotating gliding arc plasma reactor for NOx production, but the same principle can also be applied to other plasma types. Experiments in a wide range of applied power, gas flow rates and N2/O2 ratios demonstrate an enhancement in NOx concentration by about 8%, and a reduction in energy cost by 22.5%. In absolute terms, we obtain NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol, which are the best values reported to date in literature. In addition, we developed four complementary models to describe the gas flow, plasma temperature and plasma chemistry, aiming to reveal why the effusion nozzle yields better performance. Our simulations reveal that the effusion nozzle acts as very efficient heat sink, causing a fast drop in gas temperature when the gas molecules leave the plasma, hence limiting the recombination of NO back into N2 and O2. This yields an overall higher NOx concentration than without the effusion nozzle. This immediate quenching right at the end of the plasma makes our effusion nozzle superior to more conventional cooling options, like water cooling In addition, this higher NOx concentration can be obtained at a slightly lower power, because the effusion nozzle allows for the ignition and sustainment of the plasma at somewhat lower power. Hence, this also explains the lower energy cost. Overall, our experimental results and detailed modeling analysis will be useful to improve plasma-based NOx production in other plasma reactors as well. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000800010600003 | Publication Date | 0000-00-00 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 15.1 | ||
Call Number | PLASMANT @ plasmant @c:irua:188283 | Serial | 7057 | ||
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Author | Wang, Y.; Chen, Y.; Harding, J.; He, H.; Bogaerts, A.; Tu, X. | ||||
Title | Catalyst-free single-step plasma reforming of CH4 and CO2 to higher value oxygenates under ambient conditions | Type | A1 Journal article | ||
Year | 2022 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chem Eng J |
Volume | 450 | Issue | Pages | 137860 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Direct conversion of CH4 and CO2 to liquid fuels and chemicals under mild conditions is appealing for biogas conversion and utilization but challenging due to the inert nature of both gases. Herein, we report a promising plasma process for the catalyst-free single-step conversion of CH4 and CO2 into higher value oxygenates (i.e., methanol, acetic acid, ethanol, and acetone) at ambient pressure and room temperature using a water-cooled dielectric barrier discharge (DBD) reactor, with methanol being the main liquid product. The distribution of liquid products could be tailored by tuning the discharge power, reaction temperature and residence time. Lower discharge powers (10–15 W) and reaction temperatures (5–20 ◦ C) were favourable for the production of liquid products, achieving the highest methanol selectivity of 43% at 5 ◦ C and 15 W. A higher discharge power and reaction temperature, on the other hand, produced more gaseous products, particularly H2 (up to 26% selectivity) and CO (up to 33% selectivity). In addition, varying these process parameters (discharge power, reaction temperature and residence time) resulted in a simultaneous change in key discharge properties, such as mean electron energy (Ee), electron density (ne) and specific energy input (SEI), all of which are essential determiners of plasma chemical reactions. According to the results of artificial neural network (ANN) models, the relative importance of these process parameters and key discharge indicators on reaction performance follows the order: discharge power > reaction temperature > residence time, and SEI > ne > Ee, respectively. This work provides new insights into the contributions and tuning mechanism of multiple parameters for optimizing the reaction performance (e.g., liquid production) in the plasma gas conversion process. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000830813300004 | Publication Date | 0000-00-00 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | This project received funding from the European Union’s Horizon 2020 research and innovation program under the Marie SklodowskaCurie grant agreement No. 813393. | Approved | Most recent IF: 15.1 | ||
Call Number | PLASMANT @ plasmant @c:irua:189502 | Serial | 7100 | ||
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Author | Adams, F.; Adriaens, A.; Bogaerts, A. | ||||
Title | Can plasma spectrochemistry assist in improving the accuracy of chemical analysis? | Type | A1 Journal article | ||
Year | 2002 | Publication | Analytica chimica acta | Abbreviated Journal | Anal Chim Acta |
Volume | 456 | Issue | Pages | 63-75 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000174676000007 | Publication Date | 2002-10-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2670; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.95 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 4.95; 2002 IF: 2.114 | |||
Call Number | UA @ lucian @ c:irua:38375 | Serial | 272 | ||
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Author | Andersen, Ja.; Holm, Mc.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. | ||||
Title | Plasma-catalytic ammonia synthesis in a dielectric barrier discharge reactor: A combined experimental study and kinetic modeling | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 457 | Issue | Pages | 141294 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma-catalytic ammonia synthesis in a dielectric barrier discharge reactor has emerged as a possible route for electrification of nitrogen fixation. In this study, we use a combination of experiments and a plasma kinetic model to investigate the ammonia synthesis from N2 and H2, both with and without a solid packing material in the plasma zone. The effect of plasma power, feed flow rate, N2:H2 feed ratio, gas residence time, temperature, and packing material (MgAl2O4 alone or impregnated with Co or Ru) on the ammonia synthesis rate were examined in the experiments. The kinetic model was employed to improve our understanding of the ammonia formation pathways and identify possible changes in these pathways when altering the N2:H2 feed ratio. A higher NH3 synthesis rate was achieved when increasing the feed flow rate, as well as when increasing the gas tem-perature from 100 to 200 ◦C when a packing material was present in the plasma. At the elevated temperature of 200 ◦C, an optimum in the NH3 synthesis rate was observed at an equimolar feed ratio (N2:H2 =1:1) for the plasma alone and MgAl2O4, while a N2-rich feed was favored for Ru/MgAl2O4 and Co/MgAl2O4. The optimum in the synthesis rate with the N2-rich feed, where high energy electrons are more likely to collide with N2, suggests that the rate-limiting step is the dissociation of N2 in the gas phase. This is supported by the kinetic model when packing material was used. However, for the plasma alone, the model found that the N2 dissociation is only rate limiting in H2-rich feeds, whereas the limited access to H in N2-rich feeds makes the hydrogenation of N species limiting. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001058978000001 | Publication Date | 2023-01-05 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | We thank Topsoe A/S for providing the catalytic materials used in the study, the research group PLASMANT (University of Antwerp) for sharing their plasma kinetic model and allocating time on their cluster for the calculations, and the Department of Chemical and Biochemical Engineering (Technical University of Denmark) for funding the project. | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:195877 | Serial | 7234 | ||
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Author | Morais, E.; Delikonstantis, E.; Scapinello, M.; Smith, G.; Stefanidis, G.D.; Bogaerts, A. | ||||
Title | Methane coupling in nanosecond pulsed plasmas: Correlation between temperature and pressure and effects on product selectivity | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 462 | Issue | Pages | 142227 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We present a zero-dimensional kinetic model to characterise specifically the gas-phase dynamics of methane conversion in a nanosecond pulsed discharge (NPD) plasma reactor. The model includes a systematic approach to capture the nanoscale power discharges and the rapid ensuing changes in electric field, gas and electron temperature, as well as species densities. The effects of gas temperature and reactor pressure on gas conversion and product selectivity are extensively investigated and validated against experimental work. We discuss the important reaction pathways and provide an analysis of the dynamics of the heating and cooling mechanisms. H radicals are found to be the most populous plasma species and they participate in hydrogenation and dehydrogenation reactions, which are the dominant recombination reactions leading to C2H4 and C2H2 as main products (depending on the pressure). |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000983631500001 | Publication Date | 2023-03-02 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power-to-Olefins” (P2O; HBC.2020.2620). | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:195881 | Serial | 7246 | ||
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Author | Van Alphen, S.; Hecimovic, A.; Kiefer, C.K.; Fantz, U.; Snyders, R.; Bogaerts, A. | ||||
Title | Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 462 | Issue | Pages | 142217 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K) allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow. In this work, we computationally investigated several quenching nozzles, developed and experimentally tested by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more impact at low flow rates, where recombination is the most limiting factor in the conversion process. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000962382600001 | Publication Date | 2023-03-03 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:195889 | Serial | 7250 | ||
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Author | Van Alphen, S.; Hecimovic, A.; Kiefer, C.K.; Fantz, U.; Snyders, R.; Bogaerts, A. | ||||
Title | Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 462 | Issue | Pages | 142217 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K) allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow. In this work, we computationally investigated several quenching nozzles, developed and experimentally tested by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more impact at low flow rates, where recombination is the most limiting factor in the conversion process. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000962382600001 | Publication Date | 2023-03-03 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:195889 | Serial | 7259 | ||
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Author | Liu, R.; Hao, Y.; Wang, T.; Wang, L.; Bogaerts, A.; Guo, H.; Yi, Y. | ||||
Title | Hybrid plasma-thermal system for methane conversion to ethylene and hydrogen | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 463 | Issue | Pages | 142442 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | By combining dielectric barrier discharge plasma and external heating, we exploit a two-stage hybrid plasmathermal system (HPTS), i.e., a plasma stage followed by a thermal stage, for direct non-oxidative coupling of CH4 to C2H4 and H2, yielding a CH4 conversion of ca. 17 %. In the two-stage HPTS, the plasma first converts CH4 into C2H6 and C3H8, which in the thermal stage leads to a high C2H4 selectivity of ca. 63 % by pyrolysis, with H2 selectivity of ca. 64 %. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000953890500001 | Publication Date | 2023-03-16 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | This work was supported by the National Natural Science Foundation of China [22272015, 21503032], the Fundamental Research Funds for the Central Universities of China [DUT21JC40]. | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:195888 | Serial | 7253 | ||
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Author | Wang, J.; Zhang, K.; Bogaerts, A.; Meynen, V. | ||||
Title | 3D porous catalysts for plasma-catalytic dry reforming of methane : how does the pore size affect the plasma-catalytic performance? | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 464 | Issue | Pages | 142574-12 | |
Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The effect of pore size on plasma catalysis is crucial but still unclear. Studies have shown plasma cannot enter micropores and mesopores, so catalysts for traditional thermocatalysis may not fit plasma catalysis. Here, 3D porous Cu and CuO with different pore sizes were prepared using uniform silica particles (10–2000 nm) as templates, and compared in plasma-catalytic dry reforming. In most cases, the smaller the pore size, the higher the conversion of CH4 and CO2. Large pores reachable by more electrons did not improve the reaction efficiency. We attribute this to the small surface area and large crystallite size, as indicated by N2-sorption, mercury intrusion and XRD. While the smaller pores might not be reachable by electrons, due to the sheath formed in front of them, as predicted by modeling, they can still be reached by radicals formed in the plasma, and ions can even be attracted into these pores. An exception are the samples synthesized from 1 μm silica, which show better performance. We believe this is due to the electric field enhancement for pore sizes close to the Debye length. The performances of CuO and Cu with different pore sizes can provide references for future research on oxide supports and metal components of plasma catalysts. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000966076400001 | Publication Date | 2023-03-21 | |
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 | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | |||
Call Number | UA @ admin @ c:irua:194862 | Serial | 7262 | ||
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Author | Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A. | ||||
Title | Inhibiting recombination to improve the performance of plasma-based CO2 conversion | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
Volume | 481 | Issue | Pages | 148684 | |
Keywords | A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001168999200001 | Publication Date | 2024-01-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 15.1 | Times cited | Open Access | Not_Open_Access | |
Notes | Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:204352 | Serial | 8993 | ||
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Author | Georgieva, V.; Todorov, I.T.; Bogaerts, A. | ||||
Title | Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential | Type | A1 Journal article | ||
Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 485 | Issue | 4/6 | Pages | 315-319 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000273782600010 | Publication Date | 2010-01-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 16 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
Call Number | UA @ lucian @ c:irua:80023 | Serial | 2170 | ||
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Author | Neyts, E.; Shibuta, Y.; Bogaerts, A. | ||||
Title | Bond switching regimes in nickel and nickel-carbon nanoclusters | Type | A1 Journal article | ||
Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 488 | Issue | 4/6 | Pages | 202-205 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000275751900020 | Publication Date | 2010-02-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 20 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
Call Number | UA @ lucian @ c:irua:80998 | Serial | 248 | ||
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Author | De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. | ||||
Title | Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
Volume | 488 | Issue | Pages | 150838 | |
Keywords | A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2024-03-30 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1385-8947 | ISBN | Additional Links | UA library record | |
Impact Factor | 15.1 | Times cited | Open Access | ||
Notes | This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:205154 | Serial | 9115 | ||
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Author | Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. | ||||
Title | Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 | Type | A1 Journal Article | ||
Year | 2024 | Publication | Chemical Engineering Journal | Abbreviated Journal | Chemical Engineering Journal |
Volume | 492 | Issue | Pages | 152006 | |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2024-05-09 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1385-8947 | ISBN | Additional Links | ||
Impact Factor | 15.1 | Times cited | Open Access | ||
Notes | This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. | Approved | Most recent IF: 15.1; 2024 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9132 | ||
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Author | Nematollahi, P.; Neyts, E.C. | ||||
Title | Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study | Type | A1 Journal article | ||
Year | 2019 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
Volume | 496 | Issue | 496 | Pages | 143618 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000488957400004 | Publication Date | 2019-08-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.387 | Times cited | 2 | Open Access | |
Notes | Approved | Most recent IF: 3.387 | |||
Call Number | UA @ admin @ c:irua:163695 | Serial | 6294 | ||
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Author | Jehanathan, N.; Georgieva, V.; Saraiva, M.; Depla, D.; Bogaerts, A.; Van Tendeloo, G. | ||||
Title | The influence of Cr and Y on the micro structural evolution of Mg―Cr―O and Mg―Y―O thin films | Type | A1 Journal article | ||
Year | 2011 | Publication | Thin solid films : an international journal on the science and technology of thin and thick films | Abbreviated Journal | Thin Solid Films |
Volume | 519 | Issue | 16 | Pages | 5388-5396 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Electron microscopy for materials research (EMAT) | ||||
Abstract | The compositional influence of Cr and Y on the microstructure of Mg―Cr―O, and Mg―Y―O films synthesized by reactive magnetron sputtering has been investigated by transmission electron microscopy, X-ray diffraction and molecular dynamics simulations. A decrease in crystallinity is observed in these films as the M (Cr or Y) content is increased. It is found that M forms a solid solution with MgO for metal ratios up to ~ 70% and ~ 50% for Cr and Y respectively. Above ~ 70% Cr metal ratio the Mg―Cr―O films are found to be completely amorphous. The Mg―Y―O films are composed of Mg(Y)O and Y2O3 nano crystallites, up to ~ 50% Y metal ratio. Above this ratio, only Y2O3 nano crystallites are found. The preferential < 111> MgO grain alignment is strongly affected by the increase in M content. For M metal ratios up to ~ 50%, there is a selective promotion of the < 100> MgO grain alignments and a decline in the < 111> grain alignments. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lausanne | Editor | ||
Language | Wos | 000292573500013 | Publication Date | 2011-02-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0040-6090; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.879 | Times cited | 4 | Open Access | |
Notes | Iwt | Approved | Most recent IF: 1.879; 2011 IF: 1.890 | ||
Call Number | UA @ lucian @ c:irua:89516 | Serial | 1618 | ||
Permanent link to this record | |||||
Author | Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. | ||||
Title | Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon | Type | A1 Journal article | ||
Year | 2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
Volume | 537 | Issue | Pages | 147775 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000582798700006 | Publication Date | 2020-09-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.387 | Times cited | 2 | Open Access | Not_Open_Access |
Notes | ; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; | Approved | Most recent IF: 3.387 | ||
Call Number | UA @ admin @ c:irua:174299 | Serial | 6683 | ||
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Author | Samani, M.K.; Ding, X.Z.; Khosravian, N.; Amin-Ahmadi, B.; Yi, Y.; Chen, G.; Neyts, E.C.; Bogaerts, A.; Tay, B.K. | ||||
Title | Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc | Type | A1 Journal article | ||
Year | 2015 | Publication | Thin solid films : an international journal on the science and technology of thin and thick films | Abbreviated Journal | Thin Solid Films |
Volume | 578 | Issue | 578 | Pages | 133-138 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces. | ||||
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Publisher | Place of Publication | Lausanne | Editor | ||
Language | Wos | 000351686500019 | Publication Date | 2015-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0040-6090; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.879 | Times cited | 41 | Open Access | |
Notes | Approved | Most recent IF: 1.879; 2015 IF: 1.759 | |||
Call Number | c:irua:125517 | Serial | 3626 | ||
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Author | Shariat, M.; Shokri, B.; Neyts, E.C. | ||||
Title | On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition | Type | A1 Journal article | ||
Year | 2013 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 590 | Issue | Pages | 131-135 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000327721000024 | Publication Date | 2013-10-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 14 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2013 IF: 1.991 | |||
Call Number | UA @ lucian @ c:irua:112775 | Serial | 2439 | ||
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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. | ||||
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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 | ||
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Author | Nematollahi, P. | ||||
Title | Selectivity of Mo-NC sites for electrocatalytic N₂ reduction : a function of the single atom position on the surface and local carbon topologies | Type | A1 Journal article | ||
Year | 2023 | Publication | Applied surface science | Abbreviated Journal | |
Volume | 612 | Issue | Pages | 155908-155909 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Transition metal (TM) doped two-dimensional single-atom catalysts are known as a promising class of catalysts for electrocatalytic gas conversion. However, the detailed mechanisms that occur at the surface of these catalysts are still unknown. In the present work, we simulate three Mo-doped nitrogenated graphene structures. In each catalyst, the position of the Mo active site and the corresponding local carbon topologies are different, i.e. MoN4C10 with in-plane Mo atom, MoN4C8 in which Mo atom bridges two adjacent armchair-like graphitic edges, and MoN2C3 in which Mo is doped at the edge of the graphene sheet. Using Density Functional Theory (DFT) calculations we discuss the electrocatalytic activity of Mosingle bondNsingle bondC structures for nitrogen reduction reaction (NRR) with a focus on unraveling the corresponding mechanisms concerning different Mo site positions and C topologies. Our results indicate that the position of the active site centers has a great effect on its electrocatalytic behavior. The gas phase N2 efficiently reduces to ammonia on MoN4C8 via the distal mechanism with an onset potential of −0.51 V. We confirm that the proposed pyridinic structure, MoN4C8, can catalyze NRR effectively with a low overpotential of 0.35 V. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000901469900003 | Publication Date | 2022-11-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 6.7; 2023 IF: 3.387 | |||
Call Number | UA @ admin @ c:irua:192430 | Serial | 7275 | ||
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Author | Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. | ||||
Title | Transport of cystine across xC-antiporter | Type | A1 Journal article | ||
Year | 2019 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | Arch Biochem Biophys |
Volume | 664 | Issue | Pages | 117-126 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000461411200014 | Publication Date | 2019-02-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.165 | Times cited | 3 | Open Access | OpenAccess |
Notes | Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational work was 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) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. | Approved | Most recent IF: 3.165 | ||
Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158571 | Serial | 5183 | ||
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Author | Nematollahi, P.; Esrafili, M.D.; Neyts, E.C. | ||||
Title | The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules | Type | A1 Journal article | ||
Year | 2018 | Publication | Surface science : a journal devoted to the physics and chemistry of interfaces | Abbreviated Journal | Surf Sci |
Volume | 672-673 | Issue | 672-673 | Pages | 39-46 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000432614700007 | Publication Date | 2018-03-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0039-6028 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.062 | Times cited | 1 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 2.062 | |||
Call Number | UA @ lucian @ c:irua:151478 | Serial | 5044 | ||
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Author | Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. | ||||
Title | Effect of oxidative stress on cystine transportation by xC‾ antiporter | Type | A1 Journal article | ||
Year | 2019 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | Arch Biochem Biophys |
Volume | 674 | Issue | Pages | 108114 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We performed computer simulations to investigate the effect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Specifically, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) configuration of xCT, and to study the effect of oxidation, we modified the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more effective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000525439700011 | Publication Date | 2019-09-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.165 | Times cited | Open Access | ||
Notes | Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. | Approved | Most recent IF: 3.165 | ||
Call Number | PLASMANT @ plasmant @c:irua:163474 | Serial | 5372 | ||
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Author | Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. | ||||
Title | The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes | Type | A1 Journal article | ||
Year | 2017 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 687 | Issue | Pages | 188-193 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000412453700030 | Publication Date | 2017-09-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.815 | Times cited | 2 | Open Access | Not_Open_Access: Available from 01.11.2019 |
Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved | Most recent IF: 1.815 | ||
Call Number | UA @ lucian @ c:irua:146646 | Serial | 4795 | ||
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Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
Title | How do nitrated lipids affect the properties of phospholipid membranes? | Type | A1 Journal article | ||
Year | 2020 | Publication | Archives Of Biochemistry And Biophysics | Abbreviated Journal | Arch Biochem Biophys |
Volume | 695 | Issue | Pages | 108548 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phospholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000594173400010 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.9 | Times cited | Open Access | ||
Notes | CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. | Approved | Most recent IF: 3.9; 2020 IF: 3.165 | ||
Call Number | PLASMANT @ plasmant @c:irua:173861 | Serial | 6440 | ||
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Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
Title | Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study | Type | A1 Journal article | ||
Year | 2022 | Publication | Archives Of Biochemistry And Biophysics | Abbreviated Journal | Arch Biochem Biophys |
Volume | 717 | Issue | Pages | 109136 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000767632000001 | Publication Date | 2022-01-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
Notes | We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 3.9 | ||
Call Number | PLASMANT @ plasmant @c:irua:185874 | Serial | 6905 | ||
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Author | Oliveira, M.C.; Cordeiro, R.M.; Bogaerts, A. | ||||
Title | Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study | Type | A1 Journal article | ||
Year | 2023 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | |
Volume | 746 | Issue | Pages | 109741-12 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001079100300001 | Publication Date | 2023-09-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-9861; 1096-0384 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.9 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.165 | |||
Call Number | UA @ admin @ c:irua:200282 | Serial | 9028 | ||
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