|
Records |
Links |
|
Author |
Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
|
Volume |
95 |
Issue |
|
Pages |
579-591 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT). |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000343781700077 |
Publication Date |
2014-09-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0927-0256; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.292 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.292; 2014 IF: 2.131 |
|
|
Call Number |
UA @ lucian @ c:irua:119409 |
Serial |
682 |
|
Permanent link to this record |
|
|
|
|
Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
|
|
Volume |
154 |
Issue |
|
Pages |
1-8 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 4001600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the CH bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000335098800001 |
Publication Date |
2014-02-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0926-3373; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.446 |
Times cited |
23 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 9.446; 2014 IF: 7.435 |
|
|
Call Number |
UA @ lucian @ c:irua:114607 |
Serial |
1686 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Ion irradiation for improved graphene network formation in carbon nanotube growth |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
77 |
Issue |
|
Pages |
790-795 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
000340689400083 |
Publication Date |
2014-06-11 |
|
|
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 |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
|
|
Call Number |
UA @ lucian @ c:irua:118062 |
Serial |
1745 |
|
Permanent link to this record |
|
|
|
|
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. |
|
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
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 |
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) |
|
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Nematollahi, P.; Neyts, E.C. |
|
|
Title |
Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Catalysis A-General |
Abbreviated Journal |
Appl Catal A-Gen |
|
|
Volume |
602 |
Issue |
|
Pages |
117716-10 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000554006800046 |
Publication Date |
2020-06-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0926-860x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.5 |
Times cited |
|
Open Access |
|
|
|
Notes |
; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ; |
Approved |
Most recent IF: 5.5; 2020 IF: 4.339 |
|
|
Call Number |
UA @ admin @ c:irua:171219 |
Serial |
6485 |
|
Permanent link to this record |
|
|
|
|
Author |
Kovács, A.; Yusupov, M.; Cornet, I.; Billen, P.; Neyts, E.C. |
|
|
Title |
Effect of natural deep eutectic solvents of non-eutectic compositions on enzyme stability |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Journal Of Molecular Liquids |
Abbreviated Journal |
J Mol Liq |
|
|
Volume |
366 |
Issue |
|
Pages |
120180-17 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
|
|
Abstract |
Natural deep eutectic solvents (NADES) represent a green alternative to common organic solvents in the biochemical industry due to their benign behavior and tailorable properties, in particular as media for enzymatic reactions. However, to fully exploit their potential in enzymatic reactions, there is a need for a more fundamental understanding of how these neoteric solvents influence the course of these reac-tions. Thus, the aim of this study is to investigate the influence of NADES with various molar composi-tions on the stability and structure of enzymes, applying molecular dynamics simulations. This can help to better understand the effect of individual compounds of NADES, in addition to eutectic mixtures. More specifically, we simulate the behavior of Candida antarctica lipase B (CALB) enzyme in NADES com-posed of choline chloride with either urea, ethylene glycol or glycerol. Hereto, we monitor the NADES microstructure, the general stability of the enzyme and changes in the structure of its active sites and sur-face residues. Our simulations show that none of the studied NADES systems significantly disrupt the microstructure of the solvent or the stability of the CALB enzyme within the time scales of the simula-tions. The enzyme preserves its initial structure, size and intra-chain hydrogen bonds in all investigated compositions and, for the first time reported, also in NADES with increased hydrogen bond donating com-pound ratios. As the main novelty, our results indicate that, in addition to the composition, the molar ratio can be an additional variable to fine-tune the physicochemical properties of NADES without altering the enzyme characteristics. These findings could facilitate the development and application of task -tailored NADES media for biocatalytic processes. (c) 2022 Elsevier B.V. All rights reserved. |
|
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
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 |
|
Permanent link to this record |
|
|
|
|
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 |
|
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 |
|
Permanent link to this record |
|
|
|
|
Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
|
|
Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
|
Volume |
6 |
Issue |
|
Pages |
11981-11987 |
|
|
Keywords |
A1 Journal article; PLASMANT |
|
|
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000343000800049 |
Publication Date |
2014-07-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
|
|
Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
|
Permanent link to this record |
|
|
|
|
Author |
Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. |
|
|
Title |
Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
137 |
Issue |
|
Pages |
527-532 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000440661700056 |
Publication Date |
2018-05-24 |
|
|
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 |
4 |
Open Access |
Not_Open_Access: Available from 25.05.2020
|
|
|
Notes |
DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:152172 |
Serial |
4993 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Vets, C.; Neyts, E.C. |
|
|
Title |
Catalyzed growth of encapsulated carbyne |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
153 |
Issue |
|
Pages |
1-5 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000485054200001 |
Publication Date |
2019-07-01 |
|
|
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 |
|
Open Access |
Not_Open_Access |
|
|
Notes |
Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:160695 |
Serial |
5187 |
|
Permanent link to this record |
|
|
|
|
Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
|
|
Title |
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
|
|
Volume |
177 |
Issue |
|
Pages |
109581 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000519576300001 |
Publication Date |
2020-02-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
|
|
Notes |
JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. |
Approved |
Most recent IF: 3.3; 2020 IF: 2.292 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Neyts, E.C. |
|
|
Title |
Mechanisms of selective nanocarbon synthesis inside carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
171 |
Issue |
|
Pages |
72-78 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000598371500009 |
Publication Date |
2020-09-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:172459 |
Serial |
6414 |
|
Permanent link to this record |
|
|
|
|
Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
|
|
Title |
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
171 |
Issue |
|
Pages |
806-813 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000598371500084 |
Publication Date |
2020-09-25 |
|
|
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 |
|
Open Access |
OpenAccess |
|
|
Notes |
Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:172452 |
Serial |
6421 |
|
Permanent link to this record |
|
|
|
|
Author |
Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C. |
|
|
Title |
Effect of chemical modification on electronic transport properties of carbyne |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Computational Electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
|
Issue |
|
Pages |
|
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000617664900001 |
Publication Date |
2021-02-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. |
Approved |
Most recent IF: 1.526 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:176169 |
Serial |
6708 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B. |
|
|
Title |
Foundations of plasma catalysis for environmental applications |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
|
Volume |
|
Issue |
|
Pages |
|
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000804396200001 |
Publication Date |
2022-03-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). |
Approved |
Most recent IF: 3.8 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:188539 |
Serial |
7070 |
|
Permanent link to this record |
|
|
|
|
Author |
Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C. |
|
|
Title |
Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
|
|
Volume |
|
Issue |
|
Pages |
7541-7549 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Although recent studies have advanced the understanding of pyrolyzed
Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and
electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000823193100001 |
Publication Date |
2022-06-10 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS full record; WoS citing articles |
|
|
Impact Factor |
12.9 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ; |
Approved |
Most recent IF: 12.9 |
|
|
Call Number |
EMAT @ emat @c:irua:189000 |
Serial |
7073 |
|
Permanent link to this record |
|
|
|
|
Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
|
|
Title |
Comment on “Misinterpretation of the Shuttleworth equation” |
Type |
A1 Journal Article |
|
Year |
2024 |
Publication |
Scripta Materialia |
Abbreviated Journal |
Scripta Materialia |
|
|
Volume |
250 |
Issue |
|
Pages |
116186 |
|
|
Keywords |
A1 Journal Article; CMT |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
2024-05-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1359-6462 |
ISBN |
|
Additional Links |
|
|
|
Impact Factor |
6 |
Times cited |
|
Open Access |
|
|
|
Notes |
Research Foundation Flanders; |
Approved |
Most recent IF: 6; 2024 IF: 3.747 |
|
|
Call Number |
UA @ lucian @ CMT |
Serial |
9116 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C. |
|
|
Title |
Atomistic simulations of plasma catalytic processes |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Frontiers of Chemical Science and Engineering |
Abbreviated Journal |
Front Chem Sci Eng |
|
|
Volume |
12 |
Issue |
1 |
Pages |
145-154 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000425156500017 |
Publication Date |
2017-09-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2095-0179 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.712 |
Times cited |
5 |
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.712 |
|
|
Call Number |
UA @ lucian @ c:irua:149233 |
Serial |
4927 |
|
Permanent link to this record |
|
|
|
|
Author |
Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. |
|
|
Title |
Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
npj 2D Mater Appl |
|
|
Volume |
5 |
Issue |
1 |
Pages |
17 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000613258900001 |
Publication Date |
2021-01-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2397-7132 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. |
Approved |
Most recent IF: NA |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:175871 |
Serial |
6671 |
|
Permanent link to this record |
|
|
|
|
Author |
Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C. |
|
|
Title |
How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Biointerphases |
Abbreviated Journal |
Biointerphases |
|
|
Volume |
10 |
Issue |
10 |
Pages |
029501 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000357195600019 |
Publication Date |
2014-12-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1934-8630;1559-4106; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.603 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.603; 2015 IF: 3.374 |
|
|
Call Number |
c:irua:121371 |
Serial |
1492 |
|
Permanent link to this record |
|
|
|
|
Author |
Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. |
|
|
Title |
Atomistic simulations of graphite etching at realistic time scales |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
|
|
Volume |
8 |
Issue |
10 |
Pages |
7160-7168 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale
limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000411730500055 |
Publication Date |
2017-08-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.668 |
Times cited |
3 |
Open Access |
OpenAccess |
|
|
Notes |
DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. |
Approved |
Most recent IF: 8.668 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:145519 |
Serial |
4707 |
|
Permanent link to this record |
|
|
|
|
Author |
Razzokov, J.; Yusupov, M.; Vanuytsel, S.; Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Phosphatidylserine flip-flop induced by oxidation of the plasma membrane: a better insight by atomic scale modeling |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
14 |
Issue |
10 |
Pages |
1700013 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We perform molecular dynamics simulations to study the flip-flop motion of phosphatidylserine (PS) across the plasma membrane upon increasing oxidation degree of the membrane. Our computational results show that an increase of the oxidation degree in the lipids leads to a decrease of the free energy barrier for translocation of PS through the membrane. In other words, oxidation of the lipids facilitates PS flip-flop motion across the membrane, because in native phospholipid bilayers this is only a “rare event” due to the high energy barriers for the translocation of PS. The present study provides an atomic-scale insight into the mechanisms of the PS flip-flop upon oxidation of lipids, as produced for example by cold atmospheric plasma, in living cells. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000413045800010 |
Publication Date |
2017-04-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
9 |
Open Access |
Not_Open_Access |
|
|
Notes |
Fonds Wetenschappelijk Onderzoek, 1200216N ; |
Approved |
Most recent IF: 2.846 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:149567 |
Serial |
4910 |
|
Permanent link to this record |
|
|
|
|
Author |
Bal, K.M.; Neyts, E.C. |
|
|
Title |
Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
123 |
Issue |
10 |
Pages |
6141-6147 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000461537400035 |
Publication Date |
2019-03-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access: Available from 21.02.2020
|
|
|
Notes |
Fonds Wetenschappelijk Onderzoek, 11V8915N ; |
Approved |
Most recent IF: 4.536 |
|
|
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:158117 |
Serial |
5160 |
|
Permanent link to this record |
|
|
|
|
Author |
Dumpala, S.; Broderick, S.R.; Khalilov, U.; Neyts, E.C.; van Duin, A.C.T.; Provine, J.; Howe, R.T.; Rajan, K. |
|
|
Title |
Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
106 |
Issue |
106 |
Pages |
011602 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000347976900008 |
Publication Date |
2015-01-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
19 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2015 IF: 3.302 |
|
|
Call Number |
c:irua:122300 |
Serial |
1679 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A. |
|
|
Title |
Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
|
|
Volume |
4 |
Issue |
11 |
Pages |
6665-6672 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000284438000043 |
Publication Date |
2010-10-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1936-0851;1936-086X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.942 |
Times cited |
129 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 13.942; 2010 IF: 9.865 |
|
|
Call Number |
UA @ lucian @ c:irua:84759 |
Serial |
294 |
|
Permanent link to this record |
|
|
|
|
Author |
Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
117 |
Issue |
11 |
Pages |
5993-5998 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000316773000056 |
Publication Date |
2013-02-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
59 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
|
Call Number |
UA @ lucian @ c:irua:107154 |
Serial |
2636 |
|
Permanent link to this record |