| Records |
| Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Ab initio modeling of few-layer dilute magnetic semiconductors |
Type |
P1 Proceeding |
| Year |
2021 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX |
Abbreviated Journal |
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| Volume |
|
Issue |
|
Pages |
141-145 |
| Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos  |
000766985400034 |
Publication Date |
2021-11-08 |
| 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 |
978-1-6654-0685-7 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:187291 |
Serial |
7401 |
| Permanent link to this record |
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| Author |
Yusupov, M.; Dewaele, D.; Attri, P.; Khalilov, U.; Sobott, F.; Bogaerts, A. |
| Title |
Molecular understanding of the possible mechanisms of oligosaccharide oxidation by cold plasma |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
| Volume |
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Issue |
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Pages |
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| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Cold atmospheric plasma (CAP) is a promising technology for several medical applications, including the removal of biofilms from surfaces. However, the molecular mechanisms of CAP treatment are still poorly understood. Here we unravel the possible mechanisms of CAP‐induced oxidation of oligosaccharides, employing reactive molecular dynamics simulations based on the density functional‐tight binding potential. Specifically, we find that the interaction of oxygen atoms (used as CAP‐generated reactive species) with cellotriose (a model system for the oligosaccharides) can break structurally important glycosidic bonds, which subsequently leads to the disruption of the oligosaccharide molecule. The overall results help to shed light on our experimental evidence for cellotriose CAP. This oxidation by study provides atomic‐level insight into the onset of plasma‐induced removal of biofilms, as oligosaccharides are one of the main components of biofilm. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000865844800001 |
Publication Date |
2022-10-11 |
| 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 |
|
| ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.5 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; They also acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. This study was financially supported by the Research Foundation–Flanders (FWO) (grant number 1200219N). |
Approved |
Most recent IF: 3.5 |
| Call Number |
PLASMANT @ plasmant @c:irua:191404 |
Serial |
7113 |
| Permanent link to this record |
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| Author |
Tampieri, F.; Gorbanev, Y.; Sardella, E. |
| Title |
Plasma‐treated liquids in medicine: Let's get chemical |
Type |
A1 Journal Article |
| Year |
2023 |
Publication |
Plasma Processes and Polymers |
Abbreviated Journal |
Plasma Processes & Polymers |
| Volume |
20 |
Issue |
9 |
Pages |
e2300077 |
| Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
| Abstract |
Fundamental and applied research on plasma‐treated liquids for biomedical applications was boosted in the last few years, dictated by their advantages with respect to direct treatments. However, often, the lack of consistent analysis at a molecular level of these liquids, and of the processes used to produce them, have raised doubts of their usefulness in the clinic. The aim of this article is to critically discuss some basic aspects related to the use of plasma‐treated liquids in medicine, with a focus on their chemical composition. We analyze the main liquids used in the field, how they are affected by non‐thermal plasmas, and the possibility to replicate them without plasma treatment. |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
001005060700001 |
Publication Date |
2023-06-08 |
| 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 |
| Impact Factor |
3.5 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
We thank COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. Francesco Tampieri wishes to thank Dr. Cristina Canal for the helpful discussion during the planning stage of this paper. |
Approved |
Most recent IF: 3.5; 2023 IF: 2.846 |
| Call Number |
PLASMANT @ plasmant @c:irua:197386 |
Serial |
8814 |
| Permanent link to this record |
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| Author |
Morais, E.; Bogaerts, A. |
| Title |
Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas |
Type |
A1 Journal Article |
| Year |
2024 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Processes & Polymers |
| Volume |
21 |
Issue |
1 |
Pages |
|
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range. |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
001091258700001 |
Publication Date |
2023-10-27 |
| 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 |
| Impact Factor |
3.5 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power‐to‐Olefins” (P2O; HBC.2020.2620) and funding from the Independent Research Fund Denmark (project nr. 0217‐00231B). |
Approved |
Most recent IF: 3.5; 2024 IF: 2.846 |
| Call Number |
PLASMANT @ plasmant @c:irua:201192 |
Serial |
8983 |
| Permanent link to this record |
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| Author |
Deylgat, E.; Chen, E.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Quantum transport study of contact resistance of edge- and top-contacted two-dimensional materials |
Type |
P1 Proceeding |
| Year |
2023 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2023, Kobe, Japan |
Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
45-48 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
We calculate the contact resistance for an edge- and top-contacted 2D semiconductor. The contact region consists of a metal contacting a monolayer of MoS2 which is otherwise surrounded by SiO2. We use the quantum transmitting boundary method to compute the contact resistance as a function of the 2D semiconductor doping concentration. An effective mass Hamiltonian is used to describe the properties of the various materials. The electrostatic potentials are obtained by solving the Poisson equation numerically. We incorporate the effects of the image-force barrier lowering on the Schottky barrier and examine the impact on the contact resistance. At low doping concentrations, the contact resistance of the top contact is lower compared to edge contact, while at high doping concentrations, the edge contact exhibits lower resistance. |
| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
001117703800012 |
Publication Date |
2023-11-20 |
| 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 |
978-4-86348-803-8 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:202839 |
Serial |
9079 |
| Permanent link to this record |
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| Author |
Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T. |
| Title |
Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
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| Volume |
|
Issue |
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Pages |
1-26 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
001202061200001 |
Publication Date |
2024-04-15 |
| 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 |
| Impact Factor |
|
Times cited |
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Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:205512 |
Serial |
9181 |
| Permanent link to this record |
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| Author |
Vos, L.; Van Grieken, R. |
| Title |
Influence of ion energy-distributions and matrix effects on spark source-mass spectrometric analysis |
Type |
A1 Journal article |
| Year |
1983 |
Publication |
International journal of mass spectrometry and ion processes |
Abbreviated Journal |
|
| Volume |
51 |
Issue |
1 |
Pages |
63-76 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The energy distributions of ions produced in a spark source mass spectrometer were recorded for different trace element ions and for the total ion current. Both electrodes of pure doped graphite, and with 10% potassium salts added, were examined. The results show that the measured energy of an ion is mainly determined by the m/z ratio and that the energy of the total ion current depends on the sample composition. It was also clear that if the accelerating voltage is set to obtain maximum transmission of the total ion current, the fraction of the heavy elements that is discriminated at the β-slit depends on the matrix composition if the pass band of the instrument is narrow. These effects influence considerably the accuracy in the analysis of variable samples. |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
A1983QV48400008 |
Publication Date |
2002-07-25 |
| 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 |
0168-1176; 1873-2801 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
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Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:113624 |
Serial |
8093 |
| Permanent link to this record |
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| Author |
Vos, L.; Van Grieken, R. |
| Title |
Influence of spark generator parameters in the analysis of graphite-electrodes by spark source-mass spectrometry |
Type |
A1 Journal article |
| Year |
1984 |
Publication |
International journal of mass spectrometry and ion processes |
Abbreviated Journal |
|
| Volume |
55 |
Issue |
3 |
Pages |
233-247 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Spark source mass spectrometric analyses of doped carbon samples were performed at different pulse lengths, pulse frequencies and breakdown voltages. The pulse length and pulse frequencies had no influence on the analysis. The relation between breakdown voltage, spark gap and sample matrix was determined. With increasing breakdown voltage, the abundance of the multiply charged ions was found to decrease, whereas the abundance of the cluster ions increased. The breakdown voltage was also found to affect the absolute and relative intensities of different elements in different manners. Interpretation of these results led to some new considerations on the phenomena in a spark discharge. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
A1984SA13700002 |
Publication Date |
2002-07-25 |
| 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 |
0168-1176; 1873-2801 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
no |
| Call Number |
UA @ admin @ c:irua:113619 |
Serial |
8098 |
| Permanent link to this record |
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| Author |
Vos, L.; Van Grieken, R. |
| Title |
Influence of ion-source geometry in spark source-mass spectrometric analysis |
Type |
A1 Journal article |
| Year |
1984 |
Publication |
International journal of mass spectrometry and ion processes |
Abbreviated Journal |
|
| Volume |
59 |
Issue |
3 |
Pages |
221-229 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| 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 |
A1984TK37900001 |
Publication Date |
2002-07-25 |
| 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 |
0168-1176; 1873-2801 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
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Open Access |
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| Notes |
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Approved |
no |
| Call Number |
UA @ admin @ c:irua:113618 |
Serial |
8094 |
| Permanent link to this record |
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| Author |
Bruynseels, F.; Van Grieken, R. |
| Title |
Recombination reactions and geometry effects in laser microprobe mass analysis studied with 12C/13C bilayers |
Type |
A1 Journal article |
| Year |
1986 |
Publication |
International journal of mass spectrometry and ion processes |
Abbreviated Journal |
|
| Volume |
74 |
Issue |
2-3 |
Pages |
161-177 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Bilayers of carbon, consisting of a layer of natural carbon and a second layer highly enriched in 13C, were investigated with the LAMMA 500-® instrument. When such a bilayer is perforated by the laser beam, comparable amounts of 12C and 13C are evaporated and partly ionized so that geometry effects and recombination reactions during laser-induced ionization can straightforwardly be studied. |
| Address |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
A1986G343200003 |
Publication Date |
2002-07-25 |
| 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 |
0168-1176; 1873-2801 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
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Times cited |
|
Open Access |
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| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:113611 |
Serial |
8461 |
| Permanent link to this record |
