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Author |
Fuchs, J.; Aghaei, M.; Schachel, T.D.; Sperling, M.; Bogaerts, A.; Karst, U. |
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Title |
Impact of the Particle Diameter on Ion Cloud Formation from Gold Nanoparticles in ICPMS |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
90 |
Issue |
17 |
Pages |
10271-10278 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The unique capabilities of microsecond dwell time (DT) single-particle inductively coupled plasma mass spectrometry (spICPMS) were utilized to characterize the cloud of ions generated from the introduction of suspensions of gold nanoparticles (AuNPs) into the plasma. A set of narrowly distributed particles with diameters ranging from 15.4 to 100.1 nm was synthesized and characterized according to established protocols. Statistically significant numbers of the short transient spICPMS events were evaluated by using 50 μs DT for their summed intensity, maximum intensity, and duration, of which all three were found to depend on the particle diameter. The summed intensity increases from 10 to 1661 counts and the maximum intensity from 6 to 309 counts for AuNPs with diameters from 15.4 to 83.2 nm. The event duration rises from 322 to 1007 μs upon increasing AuNP diameter. These numbers represent a comprehensive set of key data points of the ion clouds generated in ICPMS from AuNPs. The extension of event duration is of high interest to appoint the maximum possible particle number concentration at which separation of consecutive events in spICPMS can still be achieved. Moreover, the combined evaluation of all above-mentioned ion cloud characteristics can explain the regularly observed prolonged single-particle events. The transport and ionization behavior of AuNPs in the ICP was also computationally modeled to gain insight into the size-dependent signal generation. The simulated data reveals that the plasma temperature, and therefore the point of ionization of the particles, is the same for all diameters. However, the maximum number density of Au+, as well as the extent of the ion cloud, depends on the particle diameter, in agreement with the experimental data, and it provides an adequate explanation for the observed ion cloud characteristics. |
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Wos |
000444060600028 |
Publication Date |
2018-09-04 |
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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 |
0003-2700 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
We thank Dr. Harald Rösner from the Institute of Materials Physics of the University of Münster for the TEM imaging. |
Approved |
Most recent IF: 6.32 |
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Call Number |
PLASMANT @ plasmant @c:irua:153651 |
Serial |
5057 |
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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 |
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Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
177 |
Issue |
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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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Wos |
000519576300001 |
Publication Date |
2020-02-08 |
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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 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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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 |
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 |
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Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
171 |
Issue |
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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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Wos |
000598371500084 |
Publication Date |
2020-09-25 |
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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 |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
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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 |
Gamez, G.; Bogaerts, A.; Andrade, F.; Hieftje, G.M. |
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Title |
Fundamental studies on a planar-cathode direct current glow discharge: part 1: characterization via laser scattering techniques |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
59 |
Issue |
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Pages |
435-447 |
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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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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000221577100008 |
Publication Date |
2004-03-13 |
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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 |
0584-8547; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.241 |
Times cited |
24 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.241; 2004 IF: 3.086 |
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Call Number |
UA @ lucian @ c:irua:44505 |
Serial |
1310 |
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Permanent link to this record |
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Author |
Gamez, G.; Bogaerts, A.; Hieftje, G.M. |
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Title |
Temporal and spatially resolved laser-scattering plasma diagnostics for the characterization of a ms-pulsed glow discharge |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
21 |
Issue |
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Pages |
350-359 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
London |
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Wos |
000235990200015 |
Publication Date |
2006-01-26 |
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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 |
0267-9477;1364-5544; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.379 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.379; 2006 IF: 3.630 |
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Call Number |
UA @ lucian @ c:irua:56539 |
Serial |
3503 |
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Permanent link to this record |
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Author |
Gao, M.; Zhang, Y.; Wang, H.; Guo, B.; Zhang, Q.; Bogaerts, A. |
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Title |
Mode Transition of Filaments in Packed-Bed Dielectric Barrier Discharges |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
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Volume |
8 |
Issue |
6 |
Pages |
248 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigated the mode transition from volume to surface discharge in a packed bed dielectric barrier discharge reactor by a two-dimensional particle-in-cell/Monte Carlo collision method. The calculations are performed at atmospheric pressure for various driving voltages and for gas mixtures with different N2 and O2 compositions. Our results reveal that both a change of the driving voltage and gas mixture can induce mode transition. Upon increasing voltage, a mode transition from hybrid (volume+surface) discharge to pure surface discharge occurs, because the charged species can escape much more easily to the beads and charge the bead surface due to the strong electric field at high driving voltage. This significant surface charging will further enhance the tangential component of the electric field along the dielectric bead surface, yielding surface ionization waves (SIWs). The SIWs will give rise to a high concentration of reactive species on the surface, and thus possibly enhance the surface activity of the beads, which might be of interest for plasma catalysis. Indeed, electron impact excitation and ionization mainly take place near the bead surface. In addition, the propagation speed of SIWs becomes faster with increasing N2 content in the gas mixture, and slower with increasing O2 content, due to the loss of electrons by attachment to O2
molecules. Indeed, the negative O-2 ion density produced by electron impact attachment is much higher than the electron and positive O+2 ion density. The different ionization rates between N2 and O2 gases will create different amounts of electrons and ions on the dielectric bead surface, which might also have effects in plasma catalysis. |
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Wos |
000436128600027 |
Publication Date |
2018-06-15 |
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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 |
2073-4344 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.082 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
The authors are very grateful to Wei Jiang for the useful discussions on the particle-incell/ Monte-Carlo collision model. |
Approved |
Most recent IF: 3.082 |
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Call Number |
PLASMANT @ plasmant @c:irua:152171 |
Serial |
4991 |
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Permanent link to this record |
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Author |
Georgieva, V.; Berthelot, A.; Silva, T.; Kolev, S.; Graef, W.; Britun, N.; Chen, G.; van der Mullen, J.; Godfroid, T.; Mihailova, D.; van Dijk, J.; Snyders, R.; Bogaerts, A.; Delplancke-Ogletree, M.-P. |
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Title |
Understanding Microwave Surface-Wave Sustained Plasmas at Intermediate Pressure by 2D Modeling and Experiments: Understanding Microwave Surface-Wave Sustained Plasmas … |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
14 |
Issue |
14 |
Pages |
1600185 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
An Ar plasma sustained by a surfaguide wave launcher is investigated at intermediate pressure (200–2667 Pa). Two 2D self-consistent models (quasi-neutral and plasma bulk-sheath) are developed and benchmarked. The complete set of electromagnetic and fluid equations and the boundary conditions are presented. The transformation of fluid equations from a local reference frame, that is, moving with plasma or when the gas flow is zero, to a laboratory reference frame, that is,
accounting for the gas flow, is discussed. The pressure range is extended down to 80 Pa by experimental measurements. The electron temperature decreases with pressure. The electron density depends linearly on power, and changes its behavior with pressure depending on the product of pressure and radial plasma size. |
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Wos |
000403074000012 |
Publication Date |
2016-11-17 |
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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 |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.846 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
Federaal Wetenschapsbeleid; European Marie Curie RAPID project; European Union's Seventh Framework Programme, 606889 ; |
Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @ c:irua:142807 |
Serial |
4568 |
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Permanent link to this record |
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Author |
Georgieva, V.; Bogaerts, A. |
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Title |
Negative ion behavior in single- and dual-frequency plasma etching reactors: particle-in-cell/Monte Carlo collision study |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
73 |
Issue |
3 |
Pages |
036402,1-9 |
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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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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000236467700081 |
Publication Date |
2006-06-10 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2006 IF: 2.438 |
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Call Number |
UA @ lucian @ c:irua:57764 |
Serial |
2290 |
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Permanent link to this record |
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Author |
Georgieva, V.; Bogaerts, A. |
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Title |
Numerical simulation of dual frequency etching reactors: influence of the external process parameters on the plasma characteristics |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
98 |
Issue |
2 |
Pages |
023308,1-13 |
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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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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000230931500016 |
Publication Date |
2005-07-27 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
75 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2005 IF: 2.498 |
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Call Number |
UA @ lucian @ c:irua:53575 |
Serial |
2404 |
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Permanent link to this record |
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Author |
Georgieva, V.; Bogaerts, A. |
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Title |
Plasma characteristics of an Ar/CF4/N2 discharge in an asymmetric dual frequency reactor: numerical investigation by a PIC/MC model |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
15 |
Issue |
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Pages |
368-377 |
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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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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000240655500010 |
Publication Date |
2006-04-28 |
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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 |
0963-0252;1361-6595; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
35 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.302; 2006 IF: 2.346 |
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Call Number |
UA @ lucian @ c:irua:57550 |
Serial |
2630 |
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Permanent link to this record |
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Author |
Georgieva, V.; Bogaerts, A.; Gijbels, R. |
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Title |
Numerical investigation of ion energy distribution functions in single and dual frequency capacitively coupled plasma reactors |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
69 |
Issue |
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Pages |
026406 |
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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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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000220255500058 |
Publication Date |
2004-02-24 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
97 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2004 IF: NA |
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Call Number |
UA @ lucian @ c:irua:44025 |
Serial |
2395 |
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Permanent link to this record |
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Author |
Georgieva, V.; Bogaerts, A.; Gijbels, R. |
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Title |
Numerical study of Ar/CF4/N2 discharges in single and dual frequency capacitively coupled plasma reactors |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
94 |
Issue |
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Pages |
3748-3756 |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000185419600009 |
Publication Date |
2003-12-03 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
90 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2003 IF: 2.171 |
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Call Number |
UA @ lucian @ c:irua:44014 |
Serial |
2408 |
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Permanent link to this record |
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Author |
Georgieva, V.; Bogaerts, A.; Gijbels, R. |
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|
Title |
Particle-in-cell/Monte Carlo simulation of a capacitively coupled radio frequency Ar/Cf4 discharge: effect of gas composition |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
93 |
Issue |
|
Pages |
2369-2379 |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000181307000007 |
Publication Date |
2003-03-06 |
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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 |
|
|
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
2.068 |
Times cited |
57 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2003 IF: 2.171 |
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Call Number |
UA @ lucian @ c:irua:44011 |
Serial |
2561 |
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Permanent link to this record |
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Author |
Georgieva, V.; Saraiva, M.; Jehanathan, N.; Lebelev, O.I.; Depla, D.; Bogaerts, A. |
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Title |
Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
42 |
Issue |
6 |
Pages |
065107,1-065107,8 |
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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 |
Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between. |
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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 |
London |
Editor |
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Language |
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Wos |
000263824200024 |
Publication Date |
2009-03-03 |
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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 |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
37 |
Open Access |
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Notes |
Iwt |
Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
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Call Number |
UA @ lucian @ c:irua:73246 |
Serial |
3110 |
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Permanent link to this record |
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Author |
Georgieva, V.; Todorov, I.T.; Bogaerts, A. |
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Title |
Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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|
Volume |
485 |
Issue |
4/6 |
Pages |
315-319 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. |
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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 |
000273782600010 |
Publication Date |
2010-01-05 |
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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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
1.815 |
Times cited |
16 |
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:80023 |
Serial |
2170 |
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Permanent link to this record |
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Author |
Georgieva, V.; Voter, A.F.; Bogaerts, A. |
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Title |
Understanding the surface diffusion processes during magnetron sputter-deposition of complex oxide Mg-Al-O thin films |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
|
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Volume |
11 |
Issue |
6 |
Pages |
2553-2558 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
It is known that film structure may change dramatically with the extent of surface diffusion during the film growth process. In the present work, surface diffusion, induced thermally or activated by energetic impacts, is investigated theoretically under conditions appropriate for magnetron sputter-deposition of MgAlO thin films with varying stoichiometry. The distribution of surface diffusion energy barriers available to the system was determined for each stoichiometry, which allowed assessing in a qualitative way how much surface diffusion will take place on the time scale available between deposition events. The activation energy barriers increase with the Al concentration in the film, and therefore, the surface diffusion rates in the time frame of typical deposition rates drop, which can explain the decrease in crystallinity in the film structure and the transition to amorphous structure. The deposition process and the immediate surface diffusion enhanced by the energetic adatoms are simulated by means of a molecular dynamics model. The longer-time thermal surface diffusion and the energy landscape are studied by the temperature accelerated dynamics method, applied in an approximate way. The surface diffusion enhanced by the energetic impacts appears to be very important for the film structure in the low-temperature deposition regime. |
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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 |
000291074600068 |
Publication Date |
2011-04-11 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1528-7483;1528-7505; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.055 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.055; 2011 IF: 4.720 |
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Call Number |
UA @ lucian @ c:irua:89566 |
Serial |
3806 |
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Permanent link to this record |
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Author |
Gerrits, N. |
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Title |
Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
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Volume |
12 |
Issue |
51 |
Pages |
12157-12164 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities. |
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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 |
000734045900001 |
Publication Date |
2021-12-17 |
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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 |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.353 |
Times cited |
|
Open Access |
OpenAccess |
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|
Notes |
|
Approved |
Most recent IF: 9.353 |
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|
Call Number |
UA @ admin @ c:irua:184717 |
Serial |
7413 |
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Permanent link to this record |
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Author |
Geuens, I.; Gijbels, R.; Dekeyzer, R.; Verbeeck, A. |
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Title |
Micro and surface analysis of individual silver halide microcrystals using a scanning ion microprobe |
Type |
P1 Proceeding |
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Year |
1994 |
Publication |
Papers |
Abbreviated Journal |
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Volume |
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Issue |
|
Pages |
27-30 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; 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 |
Soc imaging science technology |
Place of Publication |
Springfield |
Editor |
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Language |
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Wos |
A1994BC23W00013 |
Publication Date |
0000-00-00 |
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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 |
0-89208-177-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
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Impact Factor |
|
Times cited |
|
Open Access |
|
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|
Notes |
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Approved |
PHYSICS, CONDENSED MATTER 16/67 Q1 # |
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Call Number |
UA @ lucian @ c:irua:95946 |
Serial |
2021 |
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Permanent link to this record |
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Author |
Geuens, I.; Gijbels, R.; Jacob, W. |
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Title |
Depth profiling of silver halide microcrystals |
Type |
P3 Proceeding |
|
Year |
1991 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
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Pages |
479-482 |
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Keywords |
P3 Proceeding; 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 |
Wiley |
Place of Publication |
Chichester |
Editor |
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Language |
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Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
8 |
Series Issue |
|
Edition |
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ISSN |
|
ISBN |
|
Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
Open Access |
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|
Notes |
|
Approved |
no |
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|
Call Number |
UA @ lucian @ c:irua:1568 |
Serial |
650 |
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Permanent link to this record |
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Author |
Geuens, I.; Gijbels, R.; Jacob, W.; Verbeeck, A.; de Keyzer, R. |
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Title |
The chemical characterization of silver halide microcrystals |
Type |
P3 Proceeding |
|
Year |
1993 |
Publication |
|
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
251-253 |
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Keywords |
P3 Proceeding; 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 |
The Society for Imaging Science and Technology |
Place of Publication |
Springfield, Va |
Editor |
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Language |
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Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
|
ISBN |
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Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:6167 |
Serial |
347 |
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Permanent link to this record |
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Author |
Geuens, I.; Gijbels, R.; Jacob, W.; Verbeeck, A.; de Keyzer, R. |
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Title |
Depth profiling of silver halide microcrystals |
Type |
P3 Proceeding |
|
Year |
1992 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
479-482 |
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Keywords |
P3 Proceeding; 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 |
Wiley |
Place of Publication |
Chichester |
Editor |
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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ISSN |
|
ISBN |
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Additional Links |
UA library record |
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|
Impact Factor |
|
Times cited |
|
Open Access |
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|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
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Call Number |
UA @ lucian @ c:irua:4202 |
Serial |
649 |
|
Permanent link to this record |
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Author |
Geuens, I.; Gijbels, R.; Jacob, W.A.; Verbeeck, A.; de Keyzer, R. |
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Title |
Analysis of silver halide microcrystals using different modes of a scanning transmission electron microscope and digital image processing |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
The journal of imaging science and technology |
Abbreviated Journal |
J Imaging Sci Techn |
|
|
Volume |
36 |
Issue |
6 |
Pages |
534-539 |
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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 |
|
Place of Publication |
Springfield, Va |
Editor |
|
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Language |
|
Wos |
A1992KE66100006 |
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1062-3701 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
0.349 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:3732 |
Serial |
104 |
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Permanent link to this record |
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Author |
Geuens, I.; Nys, B.; Gijbels, R.; Jacob, W. |
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Title |
Application of neural networks in image analysis: the classification of geometrical shapes |
Type |
A3 Journal article |
|
Year |
1993 |
Publication |
CC-AI: the journal for the integrated study of artificial intelligence, cognitive science and applied epistemology |
Abbreviated Journal |
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Volume |
10 |
Issue |
|
Pages |
61-68 |
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Keywords |
A3 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 |
|
Editor |
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
|
ISBN |
|
Additional Links |
UA library record |
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|
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
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|
Call Number |
UA @ lucian @ c:irua:6164 |
Serial |
141 |
|
Permanent link to this record |
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|
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Author |
Geuens, I.; Nys, B.; Naudts, J.; Gijbels, R.; Jacob, W.; van Espen, P. |
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Title |
The primary energy dependence of backscattered electron images up to 100 keV |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
Scanning microscopy |
Abbreviated Journal |
|
|
|
Volume |
5 |
Issue |
2 |
Pages |
339-344 |
|
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
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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 |
Chicago, Ill. |
Editor |
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Language |
|
Wos |
A1991GC67000005 |
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0891-7035 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:709 |
Serial |
2713 |
|
Permanent link to this record |
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|
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Author |
Ghasemitarei, M. |
|
|
Title |
Study of the interaction of plasma radicals with malignant tumor cells by means of Molecular Dynamics simulation |
Type |
Doctoral thesis |
|
Year |
2019 |
Publication |
|
Abbreviated Journal |
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|
Volume |
|
Issue |
|
Pages |
117 p. |
|
|
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
abstract not available |
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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 |
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Publication Date |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
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|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ admin @ c:irua:164763 |
Serial |
8606 |
|
Permanent link to this record |
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Author |
Ghasemitarei, M.; Ghorbi, T.; Yusupov, M.; Zhang, Y.; Zhao, T.; Shali, P.; Bogaerts, A. |
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|
Title |
Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations |
Type |
A1 Journal Article |
|
Year |
2023 |
Publication |
Biomolecules |
Abbreviated Journal |
Biomolecules |
|
|
Volume |
13 |
Issue |
9 |
Pages |
1371 |
|
|
Keywords |
A1 Journal Article; plasma medicine; reactive oxygen and; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
|
Abstract |
Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), is an expanding field within plasma research. CAP has demonstrated remarkable versatility in diverse biological applications, including cancer treatment, wound healing, microorganism inactivation, and skin disease therapy. However, the precise mechanisms underlying the effects of CAP remain incompletely understood. The therapeutic effects of CAP are largely attributed to the generation of reactive oxygen and nitrogen species (RONS), which play a crucial role in the biological responses induced by CAP. Specifically, RONS produced during CAP treatment have the ability to chemically modify cell membranes and membrane proteins, causing nitro-oxidative stress, thereby leading to changes in membrane permeability and disruption of cellular processes. To gain atomic-level insights into these interactions, non-reactive molecular dynamics (MD) simulations have emerged as a valuable tool. These simulations facilitate the examination of larger-scale system dynamics, including protein-protein and protein-membrane interactions. In this comprehensive review, we focus on the applications of non-reactive MD simulations in studying the effects of CAP on cellular components and interactions at the atomic level, providing a detailed overview of the potential of CAP in medicine. We also review the results of other MD studies that are not related to plasma medicine but explore the effects of nitro-oxidative stress on cellular components and are therefore important for a broader understanding of the underlying processes. |
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Address |
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Place of Publication |
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Wos |
001071356400001 |
Publication Date |
2023-09-11 |
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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 |
2218-273X |
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 |
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Open Access |
Not_Open_Access |
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Notes |
This research received no external funding. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:200380 |
Serial |
8958 |
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Permanent link to this record |
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Author |
Ghasemitarei, M.; Privat-Maldonado, A.; Yusupov, M.; Rahnama, S.; Bogaerts, A.; Ejtehadi, M.R. |
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Title |
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Journal Of Chemical Information And Modeling |
Abbreviated Journal |
J Chem Inf Model |
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Volume |
62 |
Issue |
1 |
Pages |
129-141 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. |
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Place of Publication |
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Wos |
000740019000001 |
Publication Date |
2022-01-10 |
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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 |
1549-9596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells. |
Approved |
Most recent IF: 5.6 |
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Call Number |
PLASMANT @ plasmant @c:irua:185485 |
Serial |
7050 |
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Permanent link to this record |
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Author |
Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. |
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Title |
Transport of cystine across xC-antiporter |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Archives of biochemistry and biophysics |
Abbreviated Journal |
Arch Biochem Biophys |
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Volume |
664 |
Issue |
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Pages |
117-126 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000461411200014 |
Publication Date |
2019-02-07 |
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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 |
0003-9861 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.165 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. |
Approved |
Most recent IF: 3.165 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:158571 |
Serial |
5183 |
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Permanent link to this record |
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Author |
Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A. |
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Title |
Effect of oxidative stress on cystine transportation by xC‾ antiporter |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Archives of biochemistry and biophysics |
Abbreviated Journal |
Arch Biochem Biophys |
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Volume |
674 |
Issue |
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Pages |
108114 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We performed computer simulations to investigate the effect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Specifically, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) configuration of xCT, and to study the effect of oxidation, we modified the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more effective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000525439700011 |
Publication Date |
2019-09-23 |
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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 |
0003-9861 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.165 |
Times cited |
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Open Access |
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Notes |
Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. |
Approved |
Most recent IF: 3.165 |
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Call Number |
PLASMANT @ plasmant @c:irua:163474 |
Serial |
5372 |
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Permanent link to this record |
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Author |
Ghimire, B.; Szili, E.J.; Lamichhane, P.; Short, R.D.; Lim, J.S.; Attri, P.; Masur, K.; Weltmann, K.-D.; Hong, S.-H.; Choi, E.H. |
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Title |
The role of UV photolysis and molecular transport in the generation of reactive species in a tissue model with a cold atmospheric pressure plasma jet |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
114 |
Issue |
9 |
Pages |
093701 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Cold atmospheric pressure plasma jets (plasma) operated in ambient air provide a rich source of reactive oxygen and nitrogen species (RONS), which are known to influence biological processes important in disease. In the plasma treatment of diseased tissue such as subcutaneous cancer tumors, plasma RONS need to first traverse an interface between the plasma-skin surface and second be transported to millimeter depths in order to reach deep-seated diseased cells. However, the mechanisms in the plasma generation of RONS within soft tissues are not understood. In this study, we track the plasma jet delivery of RONS into a tissue model target and we delineate two processes: through target delivery of RONS generated (primarily) in the plasma jet and in situ RONS generation by UV photolysis within the target. We demonstrate that UV photolysis promotes the rapid generation of RONS in the tissue model target’s surface after which the RONS are transported to millimeter depths via a slower molecular process. Our results imply that the flux of UV photons from plasma jets is important for delivering RONS through seemingly impenetrable barriers such as skin. The findings have implications not only in treatments of living tissues but also in the functionalization of soft hydrated biomaterials such as hydrogels and extracellular matrix derived tissue scaffolds. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000460820600048 |
Publication Date |
2019-03-04 |
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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 |
0003-6951 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
12 |
Open Access |
Not_Open_Access |
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Notes |
National Research Foundation of Korea, NRF-2016K1A4A3914113 ; Australian Research Council, DP16010498 ; This work was supported by the National Research Foundation of Korea (NRF) Grant No. NRF-2016K1A4A3914113 and in part by Kwangwoon University 2018, Korea. E.J.S., S.-H.H., and R.D.S. wish to thank the Australian Research Council for partially supporting this research through Discovery Project No. DP16010498 and UniSA through the Vice Chancellor Development Fund. |
Approved |
Most recent IF: 3.411 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:158111 |
Serial |
5159 |
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Permanent link to this record |