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Author Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E.
Title Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications Type A1 Journal article
Year 2012 Publication Journal of physics : conference series Abbreviated Journal
Volume 399 Issue (down) Pages 012011
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000312261700011 Publication Date 2012-11-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588;1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 7 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:104727 Serial 2130
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M.
Title Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC Type A1 Journal article
Year 2005 Publication Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms Abbreviated Journal Nucl Instrum Meth B
Volume 228 Issue (down) Pages 315-318
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000226669800052 Publication Date 2004-12-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0168-583X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.109 Times cited 19 Open Access
Notes Approved Most recent IF: 1.109; 2005 IF: 1.181
Call Number UA @ lucian @ c:irua:49873 Serial 2172
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Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M.
Title Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species Type A1 Journal article
Year 2004 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater
Volume 13 Issue (down) Pages 1873-1881
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000223883400021 Publication Date 2004-07-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.561 Times cited 53 Open Access
Notes Approved Most recent IF: 2.561; 2004 IF: 1.670
Call Number UA @ lucian @ c:irua:48276 Serial 2173
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Author Neyts, E.; Eckert, M.; Mao, M.; Bogaerts, A.
Title Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films Type A1 Journal article
Year 2009 Publication Plasma physics and controlled fusion Abbreviated Journal Plasma Phys Contr F
Volume 51 Issue (down) Pages 124034,1-124034,8
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This paper outlines two different numerical simulation approaches, carried out by our group, used for describing hydrocarbon plasmas in their applications for either nanoparticle formation in the plasma or the growth of nanostructured thin films, such as nanocrystalline diamond (NCD). A plasma model based on the fluid approach is utilized to study the initial mechanisms giving rise to nanoparticle formation in an acetylene plasma. The growth of NCD is investigated by molecular dynamics simulations, describing the interaction of the hydrocarbon species with a substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000271940800045 Publication Date 2009-11-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0741-3335;1361-6587; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.392 Times cited 2 Open Access
Notes Approved Most recent IF: 2.392; 2009 IF: 2.409
Call Number UA @ lucian @ c:irua:79132 Serial 2405
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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 (down) 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.
Address
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 Eckert, M.; Neyts, E.; Bogaerts, A.
Title On the reaction behaviour of hydrocarbon species at diamond (1 0 0) and (1 1 1) surfaces: a molecular dynamics investigation Type A1 Journal article
Year 2008 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 41 Issue (down) Pages 032006,1-3
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000253177800006 Publication Date 2008-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 17 Open Access
Notes Approved Most recent IF: 2.588; 2008 IF: 2.104
Call Number UA @ lucian @ c:irua:66107 Serial 2449
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Author Neyts, E.; Yan, M.; Bogaerts, A.; Gijbels, R.
Title Particle-in-cell/Monte Carlo simulations of a low-pressure capacitively coupled radio-frequency discharge: effect of adding H2 to an Ar discharge Type A1 Journal article
Year 2003 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 93 Issue (down) Pages 5025-5033
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000182296700010 Publication Date 2003-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 15 Open Access
Notes Approved Most recent IF: 2.068; 2003 IF: 2.171
Call Number UA @ lucian @ c:irua:44012 Serial 2562
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Author Neyts, E.; Yan, M.; Bogaerts, A.; Gijbels, R.
Title PIC-MC simulation of an RF capacitively coupled Ar/H2 discharge Type A1 Journal article
Year 2003 Publication Nuclear instruments and methods in physics research: B Abbreviated Journal Nucl Instrum Meth B
Volume 202 Issue (down) Pages 300-304
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000182122500048 Publication Date 2003-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0168-583X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.109 Times cited 8 Open Access
Notes Approved Most recent IF: 1.109; 2003 IF: 1.041
Call Number UA @ lucian @ c:irua:44015 Serial 2620
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Author Shariat, M.; Hosseini, S.I.; Shokri, B.; Neyts, E.C.
Title Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation Type A1 Journal article
Year 2013 Publication Carbon Abbreviated Journal Carbon
Volume 65 Issue (down) Pages 269-276
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Low-temperature growth of carbon nanotubes (CNTs) has been claimed to provide a route towards chiral-selective growth, enabling a host of applications. In this contribution, we employ reactive molecular dynamics simulations to demonstrate how plasma-based deposition allows such low-temperature growth. We first show how ion bombardment during the growth affects the carbon dissolution and precipitation process. We then continue to demonstrate how a narrow ion energy window allows CNT growth at 500 K. Finally, we also show how CNTs in contrast cannot be grown in thermal CVD at this low temperature, but only at high temperature, in agreement with experimental data. (C) 2013 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000326773200031 Publication Date 2013-08-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 21 Open Access
Notes Approved Most recent IF: 6.337; 2013 IF: 6.160
Call Number UA @ lucian @ c:irua:112697 Serial 2635
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals Type A1 Journal article
Year 2007 Publication Journal of physics : conference series Abbreviated Journal
Volume 86 Issue (down) Pages 12020-12020,15
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000256282900020 Publication Date 2007-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 22 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:65692 Serial 2817
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Author Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C.
Title Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study Type A1 Journal article
Year 2013 Publication Catalysis today Abbreviated Journal Catal Today
Volume 211 Issue (down) Pages 131-136
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000320697800020 Publication Date 2013-03-25
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 4.636 Times cited 27 Open Access
Notes Approved Most recent IF: 4.636; 2013 IF: 3.309
Call Number UA @ lucian @ c:irua:108675 Serial 3500
Permanent link to this record
 
 
Author Neyts, E.
Title Algemene chemie : van atomen tot thermodynamica Type MA2 Book as author
Year 2014 Publication Abbreviated Journal
Volume Issue (down) Pages 317 p.
Keywords MA2 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Acco Place of Publication Leuven Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-90-334-9628-8 Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:128094 Serial 4514
Permanent link to this record
 
 
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 (down) Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
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 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 (down) 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 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 (down) 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.
Address
Corporate Author Thesis
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 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 (down) 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.
Address
Corporate Author Thesis
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 Kovács, A.; Janssens, N.; Mielants, M.; Cornet, I.; Neyts, E.C.; Billen, P.
Title Biocatalyzed vinyl laurate transesterification in natural deep eutectic solvents Type A1 Journal article
Year 2023 Publication Waste and biomass valorization Abbreviated Journal
Volume Issue (down) Pages 1-12
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 Purpose Natural deep eutectic solvents (NADES) represent a green alternative to conventional organic solvents as reaction medium, offering more benign properties. To efficiently design NADES for biocatalysis, a better understanding of their effect on these reactions is needed. We hypothesize that this effect can be described by separately considering (1) the solvent interactions with the substrates, (2) the solvent viscosities and (3) the enzyme stability in NADES. Methods We investigated the effect of substrate solvation and viscosity on the reaction rate; and the stability of the enzyme in NADES. To this end, we monitored the conversion over time of the transesterification of vinyl laurate with 1- butanol by the lipase enzyme Candida antarctica B in NADES of different compounds and molar ratios. Results The initial reaction rate is higher in most NADES ( varying between 1.14 and 15.07 mu mol min(-1) mg(-1)) than in the reference n-hexane (4.0 mu mol min(-1) mg(-1))), but no clear relationship between viscosity and initial reaction rate was found. The increased reaction rate is most likely related to the solvation of the substrate due to a change in the activation energy of the reaction or a change in the conformation of the substrate. The enzyme retained part of its activity after the first 2 h of reaction (on average 20 % of the substrate reacted in the 2-24 h period). Enzyme incubation in ethylene glycol-based NADES resulted in a reduced reaction rate ( 15.07 vs. 3.34 mu mol min(-1) mg(-1)), but this may also be due to slow dissolution of the substrate. Conclusions The effect of viscosity seems to be marginal next to the effect of solvation and possible enzyme-NADES interaction. The enzyme retains some of its activity during the 24-hour measurements, but the enzyme incubation experiments did not yield accurate, comparable values. [GRAPHICS] .
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001117290800003 Publication Date 2023-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1877-2641; 1877-265x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.2 Times cited Open Access
Notes Approved Most recent IF: 3.2; 2023 IF: 1.337
Call Number UA @ admin @ c:irua:202709 Serial 9005
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Author Khalilov, U.; Uljayev, U.; Mehmonov, K.; Nematollahi, P.; Yusupov, M.; Neyts, E.C.; Neyts, E.C.
Title Can endohedral transition metals enhance hydrogen storage in carbon nanotubes? Type A1 Journal article
Year 2024 Publication International journal of hydrogen energy Abbreviated Journal
Volume 55 Issue (down) Pages 640-610
Keywords A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001142427400001 Publication Date 2023-11-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0360-3199 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.2 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 7.2; 2024 IF: 3.582
Call Number UA @ admin @ c:irua:202315 Serial 9006
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