| Records |
| Author |
Garzia Trulli, M.; Claes, N.; Pype, J.; Bals, S.; Baert, K.; Terryn, H.; Sardella, E.; Favia, P.; Vanhulsel, A. |
| Title |
Deposition of aminosilane coatings on porous Al2O3microspheres by means of dielectric barrier discharges |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
Volume  |
14 |
Issue |
14 |
Pages |
1600211 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
| Abstract |
Advances in the synthesis of porous microspheres and in their functionalization are increasing the interest in applications of alumina. This paper deals with coatings plasma deposited from 3-aminopropyltriethoxysilane by means of dielectric barrier discharges on alumina porous microspheres, shaped by a vibrational droplet coagulation technique. Aims of the work are the functionalization of the particles with active amino groups, as well as the evaluation of their surface coverage and of the penetration of the coatings into their pores. A multi-diagnostic approach was used for the chemical/morphological characterization of the particles. It was found that 5 min exposure to plasma discharges promotes the deposition of homogeneous coatings onto the microspheres and within their pores, down to 1 μm. |
| 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 |
000410773200003 |
Publication Date |
2017-01-05 |
| 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 |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.846 |
Times cited |
8 |
Open Access |
OpenAccess |
| Notes |
The technical assistance of the VITO staff (Materials Dpt.) is gratefully acknowledged, especially D. Havermans, E. Van Hoof, R. Kemps (SEM-EDX), and A. De Wilde (Hg Porosimetry). Drs. S. Mullens and G. Scheltjens are kindly acknowledged for constructive discussions. Strategic Initiative Materials in Flanders (SIM) is gratefully acknowledged for its financial support. This research was carried out in the framework of the SIM-TRAP program (Tools for rational processing of nano-particles: controlling and tailoring nanoparticle based or nanomodified particle based materials). N. Claes and S. Bals acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). (ROMEO:white; preprint:; postprint:restricted ; pdfversion:cannot); saraecas; ECAS_Sara; |
Approved |
Most recent IF: 2.846 |
| Call Number |
EMAT @ emat @ c:irua:139511UA @ admin @ c:irua:139511 |
Serial |
4342 |
| Permanent link to this record |
| |
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| |
| Author |
Verreck, D.; Verhulst, A.S.; Van de Put, M.L.; Sorée, B.; Magnus, W.; Collaert, N.; Mocuta, A.; Groeseneken, G. |
| Title |
Self-consistent 30-band simulation approach for (non-)uniformly strained confined heterostructure tunnel field-effect transistors |
Type |
P1 Proceeding |
| Year |
2017 |
Publication |
Simulation of Semiconductor Processes and, Devices (SISPAD)AND DEVICES (SISPAD 2017) |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
29-32 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
Heterostructures of III-V materials under a mechanical strain are being actively researched to enhance the performance of the tunnel field-effect transistor (TFET). In scaled III-V device structures, however, the interplay between the effects of strain and quantum confinement on the semiconductor band structure and hence the performance is highly non-trivial. We have therefore developed a computationally efficient quantum mechanical simulator Pharos, which enables self-consistent full-zone k.p-based simulations of III-V TFETs under a general non-uniform strain. We present the self-consistent procedure and demonstrate it on confined staggered bandgap GaAs0.5Sb0.5/In0.53Ga0.47As TFETs. We find a large performance degradation due to size-induced quantum confinement compared to non-confined devices. We show that some performance can be regained either by applying a uniform biaxial tensile strain or through the non-uniform strain profile at a lattice-mismatched heterostructure. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
Ieee |
Place of Publication |
New york |
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 |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
|
| ISSN |
978-4-86348-610-2 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:149949 |
Serial |
4978 |
| Permanent link to this record |
| |
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| |
| Author |
Van der Paal, J.; Fridman, G.; Bogaerts, A. |
| Title |
Ceramide cross-linking leads to pore formation: Potential mechanism behind CAP enhancement of transdermal drug delivery |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
| Volume |
16 |
Issue |
16 |
Pages |
1900122 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In recent years, cold atmospheric plasma (CAP) has been proposed as a novel method to enhance transdermal drug delivery, while avoiding tissue damage. However, the underlying mechanism for the increasing skin permeability upon CAP treatment is still undefined. We propose a mechanism in which CAP-generated reactive species induce cross-linking of skin lipids, leading to the generation of nanopores, thereby facilitating the permeation of drug molecules. Molecular dynamics simulations support this proposed mechanism. Furthermore, our results indicate that to achieve maximum enhancement of the permeability, the optimal treatment will depend on the exact lipid composition of the skin, as well as on the CAP source used. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000479747500001 |
Publication Date |
2019-07-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.846 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.846 |
| Call Number |
UA @ admin @ c:irua:161874 |
Serial |
6287 |
| Permanent link to this record |
| |
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| |
| Author |
Duan, J.; Ma, M.; Yusupov, M.; Cordeiro, R.M.; Lu, X.; Bogaerts, A. |
| Title |
The penetration of reactive oxygen and nitrogen species across the stratum corneum |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Plasma Processes And Polymers |
Abbreviated Journal |
Plasma Process Polym |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The penetration of reactive oxygen and nitrogen species (RONS) across the stratum corneum (SC) is a necessary and crucial process in many skin‐related plasma medical applications. To gain more insights into this penetration behavior, we combined experimental measurements of the permeability of dry and moist SC layers with computer simulations of model lipid membranes. We measured the permeation of relatively stable molecules, which are typically generated by plasma, namely H2O2, NO3−, and NO2−. Furthermore, we calculated the permeation free energy profiles of the major plasma‐generated RONS and their derivatives (i.e., H2O2, OH, HO2, O2, O3, NO, NO2, N2O4, HNO2, HNO3, NO2−, and NO3−) across native and oxidized SC lipid bilayers, to understand the mechanisms of RONS permeation across the SC. Our results indicate that hydrophobic RONS (i.e., NO, NO2, O2, O3, and N2O4) can translocate more easily across the SC lipid bilayer than hydrophilic RONS (i.e., H2O2, OH, HO2, HNO2, and HNO3) and ions (i.e., NO2− and NO3−) that experience much higher permeation barriers. The permeability of RONS through the SC skin lipids is enhanced when the skin is moist and the lipids are oxidized. These findings may help to understand the underlying mechanisms of plasma interaction with a biomaterial and to optimize the environmental parameters in practice in plasma medical applications. |
| 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 |
000536892900001 |
Publication Date |
2020-06-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.5 |
Times cited |
|
Open Access |
|
| Notes |
National Natural Science Foundation of China, 51625701 51977096 ; Fonds Wetenschappelijk Onderzoek, 1200219N ; China Scholarship Council, 201806160128 ; M. Y. acknowledges the Research Foundation Flanders (FWO) for financial support (Grant No. 1200219N). This study was partially supported by the National Natural Science Foundation of China (Grant No: 51625701 and 51977096) and the China Scholarship Council (Grant No: 201806160128). All computational work was performed using 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. |
Approved |
Most recent IF: 3.5; 2020 IF: 2.846 |
| Call Number |
PLASMANT @ plasmant @c:irua:169709 |
Serial |
6372 |
| 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 |
|
Issue |
|
Pages |
|
| 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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| 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 |
000865844800001 |
Publication Date |
2022-10-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
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 |
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 |
|
| 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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| 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 |
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 |
|
Series Issue |
|
Edition |
|
| ISSN |
978-1-6654-0685-7 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:187291 |
Serial |
7401 |
| Permanent link to this record |
| |
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| |
| Author |
Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Ab-initio study of magnetically intercalated Tungsten diselenide |
Type |
P1 Proceeding |
| Year |
2020 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
97-100 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition. |
| 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 |
000636981000025 |
Publication Date |
2020-11-02 |
| 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 |
978-4-86348-763-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:178345 |
Serial |
7402 |
| Permanent link to this record |
| |
|
| |
| Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Carrier transport in a two-dimensional topological insulator nanoribbon in the presence of vacancy defects |
Type |
P1 Proceeding |
| Year |
2018 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 24-26, 2018, Austin, TX |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
92-96 |
| Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We model transport through two-dimensional topological insulator (TI) nanoribbons. To model the quantum transport, we employ the non-equilibrium Green's function approach. With the presented approach, we study the effect of lattice imperfections on the carrier transport. We observe that the topologically protected edge states of TIs are robust against a high percentage (2%) of vacancy defects. We also investigate tunneling of the edge states in two decoupled TI nanoribbons. |
| 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 |
000516619300024 |
Publication Date |
2018-12-08 |
| 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 |
|
| ISSN |
978-1-5386-6790-3; 1946-1577; 978-1-5386-6791-0 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:181281 |
Serial |
7579 |
| 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 |
|
| Volume |
|
Issue |
|
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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| Publisher |
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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 |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
978-4-86348-803-8 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
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 |
|
| Volume |
|
Issue |
|
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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| 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 |
001202061200001 |
Publication Date |
2024-04-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:205512 |
Serial |
9181 |
| Permanent link to this record |
