|
Records |
Links |
|
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.; Bogaerts, A.; van de Sanden, M.C.M. |
|
|
Title |
Unraveling the deposition mechanism in a-C:H thin-film growth: a molecular-dynamics study for the reaction behavior of C3 and C3H radicals with a-C:H surfaces |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
99 |
Issue |
1 |
Pages |
014902,1-8 |
|
|
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 |
000234607200071 |
Publication Date |
2006-01-23 |
|
|
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 |
25 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2006 IF: 2.316 |
|
|
Call Number |
UA @ lucian @ c:irua:55831 |
Serial |
3815 |
|
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 |
Liu, Y.H.; Neyts, E.; Bogaerts, A. |
|
|
Title |
Monte Carlo method for simulations of adsorbed atom diffusion on a surface |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
15 |
Issue |
10 |
Pages |
1629-1635 |
|
|
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 |
000241224000021 |
Publication Date |
2006-03-01 |
|
|
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 |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
|
|
Call Number |
UA @ lucian @ c:irua:59633 |
Serial |
2196 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Tacq, M.; Bogaerts, A. |
|
|
Title |
Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
15 |
Issue |
10 |
Pages |
1663-1676 |
|
|
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 |
000241224000026 |
Publication Date |
2006-03-08 |
|
|
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 |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
|
|
Call Number |
UA @ lucian @ c:irua:59634 |
Serial |
2819 |
|
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 |
Gou, F.; Neyts, E.; Eckert, M.; Tinck, S.; Bogaerts, A. |
|
|
Title |
Molecular dynamics simulations of Cl+ etching on a Si(100) surface |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
107 |
Issue |
11 |
Pages |
113305,1-113305,6 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Molecular dynamics simulations using improved TersoffBrenner potential parameters were performed to investigate Cl+ etching of a {2×1} reconstructed Si(100) surface. Steady-state Si etching accompanying the Cl coverage of the surface is observed. Furthermore, a steady-state chlorinated reaction layer is formed. The thickness of this reaction layer is found to increase with increasing energy. The stoichiometry of SiClx species in the reaction layer is found to be SiCl:SiCl2:SiCl3 = 1.0:0.14:0.008 at 50 eV. These results are in excellent agreement with available experimental data. While elemental Si products are created by physical sputtering, most SiClx (0<x<4) etch products are produced by chemical-enhanced physical sputtering. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000278907100018 |
Publication Date |
2010-06-04 |
|
|
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; 2010 IF: 2.079 |
|
|
Call Number |
UA @ lucian @ c:irua:82663 |
Serial |
2175 |
|
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 |
|
|
|
|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Self-limiting oxidation in small-diameter Si nanowires |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
|
Volume |
24 |
Issue |
11 |
Pages |
2141-2147 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000305092600021 |
Publication Date |
2012-05-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
|
|
Call Number |
UA @ lucian @ c:irua:99079 |
Serial |
2976 |
|
Permanent link to this record |
|
|
|
|
Author |
Bal, K.M.; Neyts, E.C. |
|
|
Title |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
|
|
Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000362921700004 |
Publication Date |
2015-09-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
|
|
|
Notes |
K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. |
Approved |
Most recent IF: 5.245; 2015 IF: 5.498 |
|
|
Call Number |
c:irua:128183 |
Serial |
3991 |
|
Permanent link to this record |
|
|
|
|
Author |
Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. |
|
|
Title |
CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging |
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 |
11 |
Pages |
6516-6525 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000462260700024 |
Publication Date |
2019-02-21 |
|
|
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 |
4 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 4.536 |
|
|
Call Number |
UA @ admin @ c:irua:159422 |
Serial |
5281 |
|
Permanent link to this record |
|
|
|
|
Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
|
|
Title |
Free energy barriers from biased molecular dynamics simulations |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
153 |
Issue |
11 |
Pages |
114118 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000574665600004 |
Publication Date |
2020-09-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.4 |
Times cited |
|
Open Access |
|
|
|
Notes |
Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
|
Permanent link to this record |
|
|
|
|
Author |
Baguer, N.; Neyts, E.; van Gils, S.; Bogaerts, A. |
|
|
Title |
Study of atmospheric MOCVD of TiO2 thin films by means of computational fluid dynamics simulations |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
|
|
Volume |
14 |
Issue |
11/12 |
Pages |
339-346 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
This paper presents the computational study of the metal-organic (MO) CVD of titanium dioxide (TiO2) films grown using titanium tetraisopropoxide (TTIP) as a precursor and nitrogen as a carrier gas. The TiO2 films are deposited under atmospheric pressure. The effects of the precursor concentration, the substrate temperature, and the hydrolysis reaction on the deposition process are investigated. It is found that hydrolysis of the TTIP decreases the onset temperature of the gas-phase thermal decomposition, and that the deposition rate increases with the precursor concentration and with the decrease of substrate temperature. Concerning the mechanism responsible for the film growth, the model shows that at the lowest precursor concentration, the direct adsorption of the precursor is dominant, while at higher precursor concentrations, the monomer deposition becomes more important. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000262215800003 |
Publication Date |
2008-12-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.333 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.333; 2008 IF: 1.483 |
|
|
Call Number |
UA @ lucian @ c:irua:71905 |
Serial |
3325 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. |
|
|
Title |
Plasma Catalysis: Synergistic Effects at the Nanoscale |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Chemical reviews |
Abbreviated Journal |
Chem Rev |
|
|
Volume |
115 |
Issue |
115 |
Pages |
13408-13446 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. |
|
|
Address |
Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium |
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
English |
Wos |
000367563000006 |
Publication Date |
2015-11-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2665 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
47.928 |
Times cited |
204 |
Open Access |
|
|
|
Notes |
ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. |
Approved |
Most recent IF: 47.928; 2015 IF: 46.568 |
|
|
Call Number |
c:irua:130001 |
Serial |
3993 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
|
|
Title |
Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
118 |
Issue |
118 |
Pages |
452-457 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000401120800053 |
Publication Date |
2017-03-26 |
|
|
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 |
2 |
Open Access |
OpenAccess |
|
|
Notes |
U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). 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 Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
PLASMANT @ plasmant @ c:irua:141915 |
Serial |
4531 |
|
Permanent link to this record |
|
|
|
|
Author |
Huygh, S.; Neyts, E.C. |
|
|
Title |
Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
119 |
Issue |
119 |
Pages |
4908-4921 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000350840700052 |
Publication Date |
2015-02-18 |
|
|
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 |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
|
|
Call Number |
c:irua:124909 |
Serial |
63 |
|
Permanent link to this record |
|
|
|
|
Author |
Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T. |
|
|
Title |
Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
119 |
Issue |
119 |
Pages |
11903-11908 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000355495600072 |
Publication Date |
2015-05-06 |
|
|
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 |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
|
|
Call Number |
c:irua:125928 |
Serial |
1760 |
|
Permanent link to this record |
|
|
|
|
Author |
Yusupov, M.; Neyts, E.C.; Verlackt, C.C.; Khalilov, U.; van Duin, A.C.T.; Bogaerts, A. |
|
|
Title |
Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
12 |
Issue |
12 |
Pages |
162-171 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000350275400005 |
Publication Date |
2014-09-17 |
|
|
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 |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2015 IF: 2.453 |
|
|
Call Number |
c:irua:123540 |
Serial |
1589 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Yusupov, M.; Van der Paal, J.; Verlackt, C.C.W.; Neyts, E.C. |
|
|
Title |
Reactive molecular dynamics simulations for a better insight in plasma medicine |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
11 |
Issue |
12 |
Pages |
1156-1168 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this review paper, we present several examples of reactive molecular dynamics simulations, which contribute to a better understanding of the underlying mechanisms in plasma medicine on the atomic scale. This includes the interaction of important reactive oxygen plasma species with the outer cell wall of both gram-positive and gram-negative bacteria, and with lipids present in human skin. Moreover, as most biomolecules are surrounded by a liquid biofilm, the behavior of these plasma species in a liquid (water) layer is presented as well. Finally, a perspective for future atomic scale modeling studies is given, in the field of plasma medicine in general, and for cancer treatment in particular. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000346034700007 |
Publication Date |
2014-09-29 |
|
|
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 |
22 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2014 IF: 2.453 |
|
|
Call Number |
UA @ lucian @ c:irua:121269 |
Serial |
2822 |
|
Permanent link to this record |
|
|
|
|
Author |
Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. |
|
|
Title |
Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
124 |
Issue |
12 |
Pages |
6747-6755 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000526396900030 |
Publication Date |
2020-03-26 |
|
|
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 |
3.7 |
Times cited |
|
Open Access |
|
|
|
Notes |
Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:168606 |
Serial |
6361 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C. |
|
|
Title |
Selective Plasma Oxidation of Ultrasmall Si Nanowires |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
120 |
Issue |
120 |
Pages |
472-477 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000368562200057 |
Publication Date |
2015-12-21 |
|
|
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 |
3 |
Open Access |
|
|
|
Notes |
U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 4.536 |
|
|
Call Number |
c:irua:130677 |
Serial |
4002 |
|
Permanent link to this record |