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| Author | Kovács, A.; Janssens, N.; Mielants, M.; Cornet, I.; Neyts, E.C.; Billen, P. | ||||
| Title | Biocatalyzed vinyl laurate transesterification in natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | Waste and biomass valorization | Abbreviated Journal | |
| Volume | Issue | Pages | 1-12 | ||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Purpose Natural deep eutectic solvents (NADES) represent a green alternative to conventional organic solvents as reaction medium, offering more benign properties. To efficiently design NADES for biocatalysis, a better understanding of their effect on these reactions is needed. We hypothesize that this effect can be described by separately considering (1) the solvent interactions with the substrates, (2) the solvent viscosities and (3) the enzyme stability in NADES. Methods We investigated the effect of substrate solvation and viscosity on the reaction rate; and the stability of the enzyme in NADES. To this end, we monitored the conversion over time of the transesterification of vinyl laurate with 1- butanol by the lipase enzyme Candida antarctica B in NADES of different compounds and molar ratios. Results The initial reaction rate is higher in most NADES ( varying between 1.14 and 15.07 mu mol min(-1) mg(-1)) than in the reference n-hexane (4.0 mu mol min(-1) mg(-1))), but no clear relationship between viscosity and initial reaction rate was found. The increased reaction rate is most likely related to the solvation of the substrate due to a change in the activation energy of the reaction or a change in the conformation of the substrate. The enzyme retained part of its activity after the first 2 h of reaction (on average 20 % of the substrate reacted in the 2-24 h period). Enzyme incubation in ethylene glycol-based NADES resulted in a reduced reaction rate ( 15.07 vs. 3.34 mu mol min(-1) mg(-1)), but this may also be due to slow dissolution of the substrate. Conclusions The effect of viscosity seems to be marginal next to the effect of solvation and possible enzyme-NADES interaction. The enzyme retains some of its activity during the 24-hour measurements, but the enzyme incubation experiments did not yield accurate, comparable values. [GRAPHICS] . | ||||
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| Language | Wos | 001117290800003 | Publication Date | 2023-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1877-2641; 1877-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.2 | Times cited | Open Access | ||
| Notes | Approved  |
Most recent IF: 3.2; 2023 IF: 1.337 | |||
| Call Number | UA @ admin @ c:irua:202709 | Serial | 9005 | ||
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| Author | Bogaerts, A.; Neyts, E.; Gijbels, R.; van der Mullen, J. | ||||
| Title | Gas discharge plasmas and their applications | Type | A1 Journal article | ||
| Year | 2002 | Publication | Spectrochimica acta: part B : atomic spectroscopy | Abbreviated Journal | Spectrochim Acta B |
| Volume | 57 | Issue | Pages | 609-658 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000175779700001 | Publication Date | 2002-10-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0584-8547; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.241 | Times cited | 462 | Open Access | |
| Notes | Approved |
Most recent IF: 3.241; 2002 IF: 2.695 | |||
| Call Number | UA @ lucian @ c:irua:40181 | Serial | 1317 | ||
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| Author | Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. | ||||
| Title | Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host | Type | A1 Journal article | ||
| Year | 2017 | Publication | RSC advances | Abbreviated Journal | Rsc Adv |
| Volume | 7 | Issue | 7 | Pages | 4453-4459 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. | ||||
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| Language | Wos | 000393751300030 | Publication Date | 2017-01-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.108 | Times cited | 9 | Open Access | OpenAccess |
| Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; | Approved |
Most recent IF: 3.108 | ||
| Call Number | UA @ lucian @ c:irua:141543 | Serial | 4528 | ||
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| Author | Ostrikov, K.; Neyts, E.C.; Meyyappan, M. | ||||
| Title | Plasma nanoscience : from nano-solids in plasmas to nano-plasmas in solids | Type | A1 Journal article | ||
| Year | 2013 | Publication | Advances in physics | Abbreviated Journal | Adv Phys |
| Volume | 62 | Issue | 2 | Pages | 113-224 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The unique plasma-specific features and physical phenomena in the organization of nanoscale soild-state systems in a broad range of elemental composition, structure, and dimensionality are critically reviewed. These effects lead to the possibility to localize and control energy and matter at nanoscales and to produce self-organized nano-solids with highly unusual and superior properties. A unifying conceptual framework based on the control of production, transport, and self-organization of precursor species is introduced and a variety of plasma-specific non-equilibrium and kinetics-driven phenomena across the many temporal and spatial scales is explained. When the plasma is localized to micrometer and nanometer dimensions, new emergent phenomena arise. The examples range from semiconducting quantum dots and nanowires, chirality control of single-walled carbon nanotubes, ultra-fine manipulation of graphenes, nano-diamond, and organic matter to nano-plasma effects and nano-plasmas of different states of matter. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000320913600001 | Publication Date | 2013-06-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0001-8732;1460-6976; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 21.818 | Times cited | 380 | Open Access | |
| Notes | Approved |
Most recent IF: 21.818; 2013 IF: 18.062 | |||
| Call Number | UA @ lucian @ c:irua:108723 | Serial | 2639 | ||
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| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations | Type | A1 Journal article | ||
| Year | 2017 | Publication | Accounts of chemical research | Abbreviated Journal | Accounts Chem Res |
| Volume | 50 | Issue | 50 | Pages | 796-804 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nanooxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale. In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal−Grove, Cabrera−Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1−5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered by already existing models. In the case of thermal or plasma-assisted oxidation of small Si nanowires, on the other hand, the thickness of the ultrathin oxide is a function of the growth temperature and the nanowire diameter. Below Ttrans, which varies with the nanowire diameter, partially oxidized SiNW are formed, whereas complete oxidation to a SiO2 nanowire occurs only above Ttrans. In both nano-oxidation processes at lower temperature (T < Ttrans), final sandwich c-Si|SiOx|a-SiO2 structures are obtained due to a competition between overcoming the energy barrier to penetrate into Si subsurface layers and the compressive stress (∼2−3 GPa) at the Si crystal/oxide interface. The overall atomic-simulation results strongly indicate that the thickness of the intermediate SiOx (x < 2) region is very limited (∼0.5 nm) and constant irrespective of oxidation parameters. Thus, control over the ultrathin SiO2 thickness with good quality is indeed possible by accurately tuning the oxidant energy, oxidation temperature and surface curvature. In general, we discuss and put in perspective these two oxidation mechanisms for obtaining controllable ultrathin gate-oxide films, offering a new route toward the fabrication of nanodevices via selective nano-oxidation. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399859800016 | Publication Date | 2017-04-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0001-4842 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 20.268 | Times cited | 5 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, 12M1315N ; | Approved |
Most recent IF: 20.268 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:142638 | Serial | 4561 | ||
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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | On the time scale associated with Monte Carlo simulations | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 141 | Issue | 20 | Pages | 204104 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000345641400005 | Publication Date | 2014-11-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 26 | Open Access | |
| Notes | Approved |
Most recent IF: 2.965; 2014 IF: 2.952 | |||
| Call Number | UA @ lucian @ c:irua:120667 | Serial | 2459 | ||
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| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction | Type | A1 Journal article | ||
| Year | 2022 | Publication | Journal Of Physical Chemistry A | Abbreviated Journal | J Phys Chem A |
| Volume | 126 | Issue | 20 | Pages | 3080-3089 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures. | ||||
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| Language | Wos | 000804119800003 | Publication Date | 2022-05-12 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1089-5639; 1520-5215 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved |
Most recent IF: 2.9 | |||
| Call Number | UA @ admin @ c:irua:189023 | Serial | 7146 | ||
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| Author | Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P. | ||||
| Title | Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | European journal of organic chemistry | Abbreviated Journal | |
| Volume | 27 | Issue | 5 | Pages | e202300934-10 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent. | ||||
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| Language | Wos | Publication Date | 2023-12-12 | ||
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1434-193x; 1099-0690 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.8 | Times cited | Open Access | ||
| Notes | Approved |
Most recent IF: 2.8; 2023 IF: 2.834 | |||
| Call Number | UA @ admin @ c:irua:201382 | Serial | 9017 | ||
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| Author | Yusupov, M.; Neyts, E.C.; Verlackt, C.C.; Khalilov, U.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study | Type | A1 Journal article | ||
| Year | 2015 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 12 | Issue | 12 | Pages | 162-171 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000350275400005 | Publication Date | 2014-09-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 18 | Open Access | |
| Notes | Approved |
Most recent IF: 2.846; 2015 IF: 2.453 | |||
| Call Number | c:irua:123540 | Serial | 1589 | ||
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| Author | Somers, W.; Dubreuil, M.F.; Neyts, E.C.; Vangeneugden, D.; Bogaerts, A. | ||||
| Title | Incorporation of fluorescent dyes in atmospheric pressure plasma coatings for in-line monitoring of coating homogeneity | Type | A1 Journal article | ||
| Year | 2014 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 11 | Issue | 7 | Pages | 678-684 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This paper reports on the incorporation of three commercial fluorescent dyes, i.e., rhodamine 6G, fluorescein, and fluorescent brightener 184, in plasma coatings, by utilizing a dielectric barrier discharge (DBD) reactor, and the subsequent monitoring of the coatings homogeneity based on the emitted fluorescent light. The plasma coatings are qualitatively characterized with fluorescence microscopy, UVvis spectroscopy and profilometry for the determination of the coating thickness. The emitted fluorescent light of the coating correlates to the amount of dye per area, and deviations of these factors can hence be observed by monitoring the intensity of this light. This allows monitoring the homogeneity of the plasma coatings in a fast and simple way, without making major adjustments to the process. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000340416300007 | Publication Date | 2014-05-03 | |
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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 | 3 | Open Access | |
| Notes | Approved |
Most recent IF: 2.846; 2014 IF: 2.453 | |||
| Call Number | UA @ lucian @ c:irua:118063 | Serial | 1598 | ||
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| Author | Bogaerts, A.; Yusupov, M.; Van der Paal, J.; Verlackt, C.C.W.; Neyts, E.C. | ||||
| Title | Reactive molecular dynamics simulations for a better insight in plasma medicine | Type | A1 Journal article | ||
| Year | 2014 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 11 | Issue | 12 | Pages | 1156-1168 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this review paper, we present several examples of reactive molecular dynamics simulations, which contribute to a better understanding of the underlying mechanisms in plasma medicine on the atomic scale. This includes the interaction of important reactive oxygen plasma species with the outer cell wall of both gram-positive and gram-negative bacteria, and with lipids present in human skin. Moreover, as most biomolecules are surrounded by a liquid biofilm, the behavior of these plasma species in a liquid (water) layer is presented as well. Finally, a perspective for future atomic scale modeling studies is given, in the field of plasma medicine in general, and for cancer treatment in particular. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000346034700007 | Publication Date | 2014-09-29 | |
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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 | 22 | Open Access | |
| Notes | Approved |
Most recent IF: 2.846; 2014 IF: 2.453 | |||
| Call Number | UA @ lucian @ c:irua:121269 | Serial | 2822 | ||
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| Author | Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L. | ||||
| Title | Computer modeling of plasmas and plasma-surface interactions | Type | A1 Journal article | ||
| Year | 2009 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 6 | Issue | 5 | Pages | 295-307 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000266471800003 | Publication Date | 2009-04-20 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850;1612-8869; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 18 | Open Access | |
| Notes | Approved |
Most recent IF: 2.846; 2009 IF: 4.037 | |||
| Call Number | UA @ lucian @ c:irua:76833 | Serial | 461 | ||
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| Author | Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Kolev, I.; Madani, M.; Neyts, E. | ||||
| Title | Computer simulations for processing plasmas | Type | A1 Journal article | ||
| Year | 2006 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 3 | Issue | 2 | Pages | 110-119 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000235628300003 | Publication Date | 2006-02-02 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850;1612-8869; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 8 | Open Access | |
| Notes | Approved |
Most recent IF: 2.846; 2006 IF: 2.298 | |||
| Call Number | UA @ lucian @ c:irua:56076 | Serial | 465 | ||
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| Author | Neyts, E.C.; Brault, P. | ||||
| Title | Molecular Dynamics Simulations for Plasma-Surface Interactions: Molecular Dynamics Simulations… | Type | A1 Journal article | ||
| Year | 2017 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 14 | Issue | 14 | Pages | 1600145 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-surface interactions are in general highly complex due to the interplay of many concurrent processes. Molecular dynamics simulations provide insight in some of these processes, subject to the accessible time and length scales, and the availability of suitable force fields. In this introductory tutorial-style review, we aim to describe the current capabilities and limitations of molecular dynamics simulations in this field, restricting ourselves to low-temperature nonthermal plasmas. Attention is paid to the simulation of the various fundamental processes occurring, including sputtering, etching, implantation, and deposition, as well as to what extent the basic plasma components can be accounted for, including ground state and excited species, electric fields, ions, photons, and electrons. A number of examples is provided, giving an bird’s eye overview of the current state of the field. | ||||
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| Language | Wos | 000393184600009 | Publication Date | 2016-09-07 | |
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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 | 13 | Open Access | Not_Open_Access |
| Notes | Approved |
Most recent IF: 2.846 | |||
| Call Number | PLASMANT @ plasmant @ c:irua:141758 | Serial | 4488 | ||
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| Author | Neyts, E.C.; Bal, K.M. | ||||
| Title | Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations | Type | A1 Journal article | ||
| Year | 2017 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 14 | Issue | 6 | Pages | e1600158 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000403699900013 | Publication Date | 2016-11-08 | |
| 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 | 2 | Open Access | Not_Open_Access |
| Notes | Approved |
Most recent IF: 2.846 | |||
| Call Number | UA @ lucian @ c:irua:144210 | Serial | 4647 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Tillocher, T.; Georgieva, V.; Dussart, R.; Neyts, E.; Bogaerts, A. | ||||
| Title | Concurrent effects of wafer temperature and oxygen fraction on cryogenic silicon etching with SF6/O2plasmas | Type | A1 Journal article | ||
| Year | 2017 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 14 | Issue | 9 | Pages | 1700018 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cryogenic plasma etching is a promising technique for high-control wafer development with limited plasma induced damage. Cryogenic wafer temperatures effectively reduce surface damage during etching, but the fundamental mechanism is not well understood. In this study, the influences of wafer temperature, gas mixture and substrate bias on the (cryogenic) etch rates of Si with SF6/O2 inductively coupled plasmas are experimentally and computationally investigated. The etch rates are measured in situ with double-point reflectometry and a hybrid computational Monte Carlo – fluid model is applied to calculate plasma properties. This work allows the reader to obtain a better insight in the effects of wafer temperature on the etch rate and to find operating conditions for successful anisotropic (cryo)etching. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000410773200012 | Publication Date | 2017-04-03 | |
| 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 | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, 0880.212.840 ; Hercules Foundation; Flemish Government (Department EWI); Universiteit Antwerpen; | Approved |
Most recent IF: 2.846 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145637 | Serial | 4708 | ||
| Permanent link to this record | |||||
| Author | Razzokov, J.; Yusupov, M.; Vanuytsel, S.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Phosphatidylserine flip-flop induced by oxidation of the plasma membrane: a better insight by atomic scale modeling | Type | A1 Journal article | ||
| Year | 2017 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 14 | Issue | 10 | Pages | 1700013 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We perform molecular dynamics simulations to study the flip-flop motion of phosphatidylserine (PS) across the plasma membrane upon increasing oxidation degree of the membrane. Our computational results show that an increase of the oxidation degree in the lipids leads to a decrease of the free energy barrier for translocation of PS through the membrane. In other words, oxidation of the lipids facilitates PS flip-flop motion across the membrane, because in native phospholipid bilayers this is only a “rare event” due to the high energy barriers for the translocation of PS. The present study provides an atomic-scale insight into the mechanisms of the PS flip-flop upon oxidation of lipids, as produced for example by cold atmospheric plasma, in living cells. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413045800010 | Publication Date | 2017-04-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 9 | Open Access | Not_Open_Access |
| Notes | Fonds Wetenschappelijk Onderzoek, 1200216N ; | Approved |
Most recent IF: 2.846 | ||
| Call Number | PLASMANT @ plasmant @c:irua:149567 | Serial | 4910 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. | ||||
| Title | The effect of hydrogen on the electronic and bonding properties of amorphous carbon | Type | A1 Journal article | ||
| Year | 2006 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 18 | Issue | 48 | Pages | 10803-10815 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000242650600008 | Publication Date | 2006-11-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 13 | Open Access | |
| Notes | Approved |
Most recent IF: 2.649; 2006 IF: 2.038 | |||
| Call Number | UA @ lucian @ c:irua:60468 | Serial | 816 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S. | ||||
| Title | Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas | Type | A1 Journal article | ||
| Year | 2010 | Publication | Pure and applied chemistry | Abbreviated Journal | Pure Appl Chem |
| Volume | 82 | Issue | 6 | Pages | 1283-1299 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000279063900010 | Publication Date | 2010-04-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1365-3075;0033-4545; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.626 | Times cited | 13 | Open Access | |
| Notes | Approved |
Most recent IF: 2.626; 2010 IF: 2.134 | |||
| Call Number | UA @ lucian @ c:irua:82108 | Serial | 2134 | ||
| Permanent link to this record | |||||
| Author | Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C. | ||||
| Title | How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations | Type | A1 Journal article | ||
| Year | 2015 | Publication | Biointerphases | Abbreviated Journal | Biointerphases |
| Volume | 10 | Issue | 10 | Pages | 029501 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000357195600019 | Publication Date | 2014-12-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1934-8630;1559-4106; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.603 | Times cited | 10 | Open Access | |
| Notes | Approved |
Most recent IF: 2.603; 2015 IF: 3.374 | |||
| Call Number | c:irua:121371 | Serial | 1492 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.; Bogaerts, A.; de Meyer, M.; van Gils, S. | ||||
| Title | Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films | Type | A1 Journal article | ||
| Year | 2007 | Publication | Surface and coatings technology | Abbreviated Journal | Surf Coat Tech |
| Volume | 201 | Issue | 22/23 | Pages | 8838-8841 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lausanne | Editor | ||
| Language | Wos | 000249340400008 | Publication Date | 2007-05-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0257-8972; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.589 | Times cited | 5 | Open Access | |
| Notes | Approved |
Most recent IF: 2.589; 2007 IF: 1.678 | |||
| Call Number | UA @ lucian @ c:irua:64790 | Serial | 1859 | ||
| Permanent link to this record | |||||
| Author | Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 48 | Issue | 48 | Pages | 155202 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000351856600007 | Publication Date | 2015-03-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 20 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:124230 | Serial | 3242 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A. | ||||
| Title | Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue | 29 | Pages | 293001 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000338860300001 | Publication Date | 2014-06-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 28 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:117853 | Serial | 472 | ||
| Permanent link to this record | |||||
| Author | Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue | 2 | Pages | 025205-25209 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000329108000013 | Publication Date | 2013-12-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 51 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:112286 | Serial | 2823 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Neyts, E.C.; Rousseau, A. | ||||
| Title | Special issue on fundamentals of plasmasurface interactions | Type | Editorial | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue | 22 | Pages | 220301 |
| Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Iop publishing ltd | Place of Publication | Bristol | Editor | |
| Language | Wos | 000336207900001 | Publication Date | 2014-05-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 2 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:116917 | Serial | 3068 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Bogaerts, A. | ||||
| Title | Understanding plasma catalysis through modelling and simulation : a review | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue | 22 | Pages | 224010 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis holds great promise for environmental applications, provided that the process viability can be maximized in terms of energy efficiency and product selectivity. This requires a fundamental understanding of the various processes taking place and especially the mutual interactions between plasma and catalyst. In this review, we therefore first examine the various effects of the plasma on the catalyst and of the catalyst on the plasma that have been described in the literature. Most of these studies are purely experimental. The urgently needed fundamental understanding of the mechanisms underpinning plasma catalysis, however, may also be obtained through modelling and simulation. Therefore, we also provide here an overview of the modelling efforts that have been developed already, on both the atomistic and the macroscale, and we identify the data that can be obtained with these models to illustrate how modelling and simulation may contribute to this field. Last but not least, we also identify future modelling opportunities to obtain a more complete understanding of the various underlying plasma catalytic effects, which is needed to provide a comprehensive picture of plasma catalysis. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Iop publishing ltd | Place of Publication | Bristol | Editor | |
| Language | Wos | 000336207900011 | Publication Date | 2014-05-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 130 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:116920 | Serial | 3803 | ||
| Permanent link to this record | |||||
| Author | Dufour, T.; Minnebo, J.; Abou Rich, S.; Neyts, E.C.; Bogaerts, A.; Reniers, F. | ||||
| Title | Understanding polyethylene surface functionalization by an atmospheric He/O2 plasma through combined experiments and simulations | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue | 22 | Pages | 224007 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface hydrophilicity and angle resolved x-ray photoelectron spectroscopy was carried out to identify the functional groups responsible for wettability changes and to study their subsurface depth profiles, up to 9 nm in depth. The reactions leading to the formation of CO, C = O and OC = O groups were simulated by molecular dynamics. These simulations demonstrate that impinging oxygen atoms do not react immediately upon impact but rather remain at or close to the surface before eventually reacting. The simulations also explain the release of gaseous species in the ambient environment as well as the ejection of low molecular weight oxidized materials from the surface. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000336207900008 | Publication Date | 2014-05-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 13 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:116919 | Serial | 3804 | ||
| Permanent link to this record | |||||
| Author | Van der Paal, J.; Aernouts, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Interaction of O and OH radicals with a simple model system for lipids in the skin barrier : a reactive molecular dynamics investigation for plasma medicine | Type | A1 Journal article | ||
| Year | 2013 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 46 | Issue | 39 | Pages | 395201 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma medicine has been claimed to provide a novel route to heal wounds and regenerate skin, although very little is currently known about the elementary processes taking place. We carried out a series of ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of O and OH radicals with lipids, more specifically with α-linolenic acid as a model for the free fatty acids present in the upper skin layer. Our calculations predict that the O and OH radicals most typically abstract a H atom from the fatty acids, which can lead to the formation of a conjugated double bond, but also to the incorporation of alcohol or aldehyde groups, thereby increasing the hydrophilic character of the fatty acids and changing the general lipid composition of the skin. Within the limitations of the investigated model, no formation of possibly toxic products was observed. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000324810400007 | Publication Date | 2013-09-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 36 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2013 IF: 2.521 | |||
| Call Number | UA @ lucian @ c:irua:109904 | Serial | 1684 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Eckert, M.; Mao, M.; Neyts, E. | ||||
| Title | Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 44 | Issue | 17 | Pages | 174030-174030,16 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000289512700030 | Publication Date | 2011-04-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 25 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2011 IF: 2.544 | |||
| Call Number | UA @ lucian @ c:irua:88364 | Serial | 463 | ||
| Permanent link to this record | |||||
| Author | Eckert, M.; Neyts, E.; Bogaerts, A. | ||||
| Title | On the reaction behaviour of hydrocarbon species at diamond (1 0 0) and (1 1 1) surfaces: a molecular dynamics investigation | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 41 | Issue | Pages | 032006,1-3 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000253177800006 | Publication Date | 2008-01-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 17 | Open Access | |
| Notes | Approved |
Most recent IF: 2.588; 2008 IF: 2.104 | |||
| Call Number | UA @ lucian @ c:irua:66107 | Serial | 2449 | ||
| Permanent link to this record | |||||