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Author |
Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A. |
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Title |
Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Biochimica et biophysica acta : G : general subjects |
Abbreviated Journal |
Bba-Gen Subjects |
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Volume  |
1861 |
Issue |
1861 |
Pages |
839-847 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability.
Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane.
Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage.
General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play. |
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Wos |
000397366200012 |
Publication Date |
2017-01-27 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-4165 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.702 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flem |
Approved |
Most recent IF: 4.702 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140095 |
Serial |
4413 |
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Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
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Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
687 |
Issue |
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Pages |
188-193 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000412453700030 |
Publication Date |
2017-09-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
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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 |
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Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
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Author |
Nematollahi, P.; Esrafili, M.D.; Neyts, E.C. |
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Title |
The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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Volume |
672-673 |
Issue |
672-673 |
Pages |
39-46 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases. |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000432614700007 |
Publication Date |
2018-03-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-6028 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.062 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.062 |
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Call Number |
UA @ lucian @ c:irua:151478 |
Serial |
5044 |
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Author |
Nematollahi, P.; Neyts, E.C. |
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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 |
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Year |
2020 |
Publication |
Applied Catalysis A-General |
Abbreviated Journal |
Appl Catal A-Gen |
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Volume |
602 |
Issue |
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Pages |
117716-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices. |
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Corporate Author |
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Wos |
000554006800046 |
Publication Date |
2020-06-27 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-860x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:171219 |
Serial |
6485 |
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Author |
Shariat, M.; Shokri, B.; Neyts, E.C. |
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Title |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
590 |
Issue |
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Pages |
131-135 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000327721000024 |
Publication Date |
2013-10-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
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Call Number |
UA @ lucian @ c:irua:112775 |
Serial |
2439 |
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Author |
Samani, M.K.; Ding, X.Z.; Khosravian, N.; Amin-Ahmadi, B.; Yi, Y.; Chen, G.; Neyts, E.C.; Bogaerts, A.; Tay, B.K. |
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Title |
Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
578 |
Issue |
578 |
Pages |
133-138 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces. |
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Place of Publication |
Lausanne |
Editor |
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Wos |
000351686500019 |
Publication Date |
2015-02-21 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0040-6090; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.879 |
Times cited |
41 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.879; 2015 IF: 1.759 |
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Call Number |
c:irua:125517 |
Serial |
3626 |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
496 |
Issue |
496 |
Pages |
143618 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. |
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Place of Publication |
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Wos |
000488957400004 |
Publication Date |
2019-08-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:163695 |
Serial |
6294 |
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Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
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Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
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Corporate Author |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000275751900020 |
Publication Date |
2010-02-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
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Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
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Author |
Nematollahi, P.; Neyts, E.C. |
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Title |
A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
439 |
Issue |
439 |
Pages |
934-945 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000427457100112 |
Publication Date |
2018-01-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.387 |
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Call Number |
UA @ lucian @ c:irua:150745 |
Serial |
4960 |
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Author |
Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E. |
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Title |
Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
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Volume |
399 |
Issue |
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Pages |
012011 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000312261700011 |
Publication Date |
2012-11-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1742-6588;1742-6596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:104727 |
Serial |
2130 |
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Author |
Kovács, A.; Yusupov, M.; Cornet, I.; Billen, P.; Neyts, E.C. |
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Title |
Effect of natural deep eutectic solvents of non-eutectic compositions on enzyme stability |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Molecular Liquids |
Abbreviated Journal |
J Mol Liq |
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Volume |
366 |
Issue |
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Pages |
120180-17 |
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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) |
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Abstract |
Natural deep eutectic solvents (NADES) represent a green alternative to common organic solvents in the biochemical industry due to their benign behavior and tailorable properties, in particular as media for enzymatic reactions. However, to fully exploit their potential in enzymatic reactions, there is a need for a more fundamental understanding of how these neoteric solvents influence the course of these reac-tions. Thus, the aim of this study is to investigate the influence of NADES with various molar composi-tions on the stability and structure of enzymes, applying molecular dynamics simulations. This can help to better understand the effect of individual compounds of NADES, in addition to eutectic mixtures. More specifically, we simulate the behavior of Candida antarctica lipase B (CALB) enzyme in NADES com-posed of choline chloride with either urea, ethylene glycol or glycerol. Hereto, we monitor the NADES microstructure, the general stability of the enzyme and changes in the structure of its active sites and sur-face residues. Our simulations show that none of the studied NADES systems significantly disrupt the microstructure of the solvent or the stability of the CALB enzyme within the time scales of the simula-tions. The enzyme preserves its initial structure, size and intra-chain hydrogen bonds in all investigated compositions and, for the first time reported, also in NADES with increased hydrogen bond donating com-pound ratios. As the main novelty, our results indicate that, in addition to the composition, the molar ratio can be an additional variable to fine-tune the physicochemical properties of NADES without altering the enzyme characteristics. These findings could facilitate the development and application of task -tailored NADES media for biocatalytic processes. (c) 2022 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000865431800010 |
Publication Date |
2022-08-25 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0167-7322 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
6 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6 |
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| |
Call Number |
UA @ admin @ c:irua:191538 |
Serial |
7265 |
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| Permanent link to this record |
| |
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| |
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Author |
Brault, P.; Neyts, E.C. |
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| |
Title |
Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
| |
Volume |
256 |
Issue |
256 |
Pages |
3-12 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000360085300002 |
Publication Date |
2015-02-28 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
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 |
18 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
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| |
Call Number |
c:irua:127408 |
Serial |
2174 |
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| Permanent link to this record |
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| |
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Author |
Neyts, E.C.; Ostrikov, K.(K.) |
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| |
Title |
Nanoscale thermodynamic aspects of plasma catalysis |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
| |
Volume |
256 |
Issue |
256 |
Pages |
23-28 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Plasma catalysis continues to gain increasing scientific interest, both in established fields like toxic waste abatement and emerging fields like greenhouse gas conversion into value-added chemicals. Attention is typically focused on the obtained conversion process selectivity, rates and energy efficiency. Much less attention is usually paid to the underlying mechanistic aspects of the processes that occur. In this contribution, we critically examine a number of fundamentally important nanoscale thermodynamic aspects of plasma catalysis, which are very relevant to these processes but so far have been overlooked or insufficiently covered in the plasma catalysis literature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000360085300004 |
Publication Date |
2015-03-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
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 |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
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| |
Call Number |
c:irua:127409 |
Serial |
2274 |
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| Permanent link to this record |
| |
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| |
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Author |
Nozaki, T.; Neyts, E.C.; Sankaran, M.; Ostrikov, K.(K.); Liu, C.-J. |
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| |
Title |
Plasmas for enhanced catalytic processes (ISPCEM 2014) |
Type |
Editorial |
| |
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
| |
Volume |
256 |
Issue |
256 |
Pages |
1-2 |
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| |
Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000360085300001 |
Publication Date |
2015-08-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.636 |
Times cited |
2 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
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| |
Call Number |
c:irua:127407 |
Serial |
2641 |
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| Permanent link to this record |
| |
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| |
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Author |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M. |
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| |
Title |
Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
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| |
Volume |
228 |
Issue |
|
Pages |
315-318 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000226669800052 |
Publication Date |
2004-12-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.109 |
Times cited |
19 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.109; 2005 IF: 1.181 |
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| |
Call Number |
UA @ lucian @ c:irua:49873 |
Serial |
2172 |
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| Permanent link to this record |
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Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C. |
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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 |
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| |
Volume |
211 |
Issue |
|
Pages |
131-136 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000320697800020 |
Publication Date |
2013-03-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.636 |
Times cited |
27 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 4.636; 2013 IF: 3.309 |
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| |
Call Number |
UA @ lucian @ c:irua:108675 |
Serial |
3500 |
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| Permanent link to this record |
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Author |
Mortet, V.; Zhang, L.; Eckert, M.; D'Haen, J.; Soltani, A.; Moreau, M.; Troadec, D.; Neyts, E.; De Jaeger, J.C.; Verbeeck, J.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.; Wagner, P. |
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Title |
Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
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| |
Volume |
209 |
Issue |
9 |
Pages |
1675-1682 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000308942100009 |
Publication Date |
2012-09-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1862-6300; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.775 |
Times cited |
31 |
Open Access |
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| |
Notes |
M.E. and E.N. acknowledge financial support from, respectively, the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT), and the Research Foundation-Flanders (FWO). J.V. gratefully acknowledges financial support from the GOA project “XANES meets ELNES” of the research fund of the University of Antwerp. Calculation support was provided by the University of Antwerp through the core facility CALCUA. G.V.T. acknowledges the ERC grant COUNTATOMS. The work was also financially supported by the joint UAUHasseltMethusalem “NANO” network, the Research Programs G.0068.07 and G.0555.10N of the Research Foundation-Flanders (FWO), the IAP-P6/42 project “Quantum Effects in Clusters and Nanowires”, and by the EU FP7 through the Integrated Infrastructure Initiative “ESMI” (No. 262348), the Marie Curie ITN “MATCON” (PITN-GA-2009-238201), and the Collaborative Project “DINAMO” (No. 245122). |
Approved |
Most recent IF: 1.775; 2012 IF: 1.469 |
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Call Number |
UA @ lucian @ c:irua:101516UA @ admin @ c:irua:101516 |
Serial |
1364 |
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| Permanent link to this record |
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Author |
Shirazi, M.; Neyts, E.C.; Bogaerts, A. |
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| |
Title |
DFT study of Ni-catalyzed plasma dry reforming of methane |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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| |
Volume |
205 |
Issue |
205 |
Pages |
605-614 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000393931000063 |
Publication Date |
2017-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.446 |
Times cited |
26 |
Open Access |
OpenAccess |
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| |
Notes |
Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish |
Approved |
Most recent IF: 9.446 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:139514 |
Serial |
4343 |
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| Permanent link to this record |
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Author |
Neyts, E.; Yan, M.; Bogaerts, A.; Gijbels, R. |
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| |
Title |
PIC-MC simulation of an RF capacitively coupled Ar/H2 discharge |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Nuclear instruments and methods in physics research: B |
Abbreviated Journal |
Nucl Instrum Meth B |
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| |
Volume |
202 |
Issue |
|
Pages |
300-304 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000182122500048 |
Publication Date |
2003-03-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.109 |
Times cited |
8 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.109; 2003 IF: 1.041 |
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Call Number |
UA @ lucian @ c:irua:44015 |
Serial |
2620 |
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| Permanent link to this record |
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Author |
Neyts, E.; Bogaerts, A.; de Meyer, M.; van Gils, S. |
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Title |
Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Surface and coatings technology |
Abbreviated Journal |
Surf Coat Tech |
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| |
Volume |
201 |
Issue |
22/23 |
Pages |
8838-8841 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000249340400008 |
Publication Date |
2007-05-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0257-8972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.589 |
Times cited |
5 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.589; 2007 IF: 1.678 |
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Call Number |
UA @ lucian @ c:irua:64790 |
Serial |
1859 |
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| Permanent link to this record |
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Author |
Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A. |
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Title |
Can plasma be formed in catalyst pores? A modeling investigation |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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| |
Volume |
185 |
Issue |
185 |
Pages |
56-67 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000369452000006 |
Publication Date |
2015-12-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.446 |
Times cited |
75 |
Open Access |
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Notes |
This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.446 |
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| |
Call Number |
c:irua:129808 |
Serial |
3984 |
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| Permanent link to this record |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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| |
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 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000519576300001 |
Publication Date |
2020-02-08 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
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| |
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 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
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| Permanent link to this record |
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Author |
Khalilov, U.; Neyts, E.C. |
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| |
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 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000598371500009 |
Publication Date |
2020-09-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
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| |
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 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:172459 |
Serial |
6414 |
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| Permanent link to this record |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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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 |
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| |
Volume |
171 |
Issue |
|
Pages |
806-813 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000598371500084 |
Publication Date |
2020-09-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
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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 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:172452 |
Serial |
6421 |
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| Permanent link to this record |
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Author |
Xie, L.; Brault, P.; Coutanceau, C.; Bauchire, J.-M.; Caillard, A.; Baranton, S.; Berndt, J.; Neyts, E.C. |
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Title |
Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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| |
Volume |
162 |
Issue |
162 |
Pages |
21-26 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Amorphous platinum clusters supported on porous carbon have been envisaged for high-performance fuel cell electrodes. For this application, it is crucial to control the morphology of the Pt layer and the Ptsubstrate interaction to maximize activity and stability. We thus investigate the morphology evolution during Pt cluster growth on a porous carbon substrate employing atomic scale molecular dynamics simulations. The simulations are based on the Pt-C interaction potential using parameters derived from density functional theory and are found to yield a Pt cluster morphology similar to that observed in low loaded fuel cell electrodes prepared by plasma sputtering. Moreover, the simulations show amorphous Pt cluster growth in agreement with X-ray diffraction and transmission electron microscopy experiments on high performance low Pt content (10 μgPt cm−2) loaded fuel cell electrodes and provide a fundamental insight in the cluster growth mechanism. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000343686900003 |
Publication Date |
2014-06-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0926-3373; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
20 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 9.446; 2015 IF: 7.435 |
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| |
Call Number |
c:irua:117949 |
Serial |
874 |
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| Permanent link to this record |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
159 |
Issue |
159 |
Pages |
228-234 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000457856900023 |
Publication Date |
2018-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:157480 |
Serial |
5272 |
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| Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
157 |
Issue |
18 |
Pages |
184113-10 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000885260600002 |
Publication Date |
2022-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.4 |
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Call Number |
UA @ admin @ c:irua:192076 |
Serial |
7266 |
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| Permanent link to this record |
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Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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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 |
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Volume |
154 |
Issue |
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Pages |
1-8 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000335098800001 |
Publication Date |
2014-02-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0926-3373; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.446 |
Times cited |
23 |
Open Access |
|
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Notes |
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Approved |
Most recent IF: 9.446; 2014 IF: 7.435 |
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Call Number |
UA @ lucian @ c:irua:114607 |
Serial |
1686 |
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| Permanent link to this record |
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Author |
Khalilov, U.; Vets, C.; Neyts, E.C. |
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Title |
Catalyzed growth of encapsulated carbyne |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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| |
Volume |
153 |
Issue |
|
Pages |
1-5 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000485054200001 |
Publication Date |
2019-07-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.337 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
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 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:160695 |
Serial |
5187 |
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| Permanent link to this record |
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Author |
Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. |
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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 |
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| |
Volume |
153 |
Issue |
11 |
Pages |
114118 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000574665600004 |
Publication Date |
2020-09-21 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
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 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:172456 |
Serial |
6420 |
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| Permanent link to this record |
