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Author | Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A. | ||||
Title | Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials | Type | H1 Book chapter | ||
Year | 2012 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 245-290 | ||
Keywords | H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | CRC Press | Place of Publication | Boca Raton, Fla | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
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Series Volume | Series Issue | Edition | |||
ISSN | ISBN | 978-1-4398-6676-4 | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:107843 | Serial | 2109 | ||
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Author | Neyts, E. | ||||
Title | Algemene chemie : van atomen tot thermodynamica | Type | MA2 Book as author | ||
Year | 2014 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 317 p. | ||
Keywords | MA2 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Acco | Place of Publication | Leuven | Editor | |
Language | Wos | Publication Date | |||
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Series Volume | Series Issue | Edition | |||
ISSN | ISBN | 978-90-334-9628-8 | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:128094 | Serial | 4514 | ||
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Author | Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. | ||||
Title | Modeling the physicochemical properties of natural deep eutectic solvents : a review | Type | A1 Journal article | ||
Year | 2020 | Publication | Chemsuschem | Abbreviated Journal | Chemsuschem |
Volume | 13 | Issue | 15 | Pages | 3789-3804 |
Keywords | A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) | ||||
Abstract | Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000541499100001 | Publication Date | 2020-05-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.4 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 8.4; 2020 IF: 7.226 | |||
Call Number | UA @ admin @ c:irua:168851 | Serial | 6770 | ||
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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 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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 | Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A. | ||||
Title | Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism | Type | A1 Journal article | ||
Year | 2022 | Publication | Acs Catalysis | Abbreviated Journal | Acs Catal |
Volume | 12 | Issue | 2 | Pages | 1326-1337 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000742735600001 | Publication Date | 2022-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2155-5435 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 12.9 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 12.9 | |||
Call Number | UA @ admin @ c:irua:186416 | Serial | 7192 | ||
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Author | Kovács, A.; Yusupov, M.; Cornet, I.; Billen, P.; Neyts, E.C. | ||||
Title | Effect of natural deep eutectic solvents of non-eutectic compositions on enzyme stability | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Molecular Liquids | Abbreviated Journal | J Mol Liq |
Volume | 366 | Issue | Pages | 120180-17 | |
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 | Natural deep eutectic solvents (NADES) represent a green alternative to common organic solvents in the biochemical industry due to their benign behavior and tailorable properties, in particular as media for enzymatic reactions. However, to fully exploit their potential in enzymatic reactions, there is a need for a more fundamental understanding of how these neoteric solvents influence the course of these reac-tions. Thus, the aim of this study is to investigate the influence of NADES with various molar composi-tions on the stability and structure of enzymes, applying molecular dynamics simulations. This can help to better understand the effect of individual compounds of NADES, in addition to eutectic mixtures. More specifically, we simulate the behavior of Candida antarctica lipase B (CALB) enzyme in NADES com-posed of choline chloride with either urea, ethylene glycol or glycerol. Hereto, we monitor the NADES microstructure, the general stability of the enzyme and changes in the structure of its active sites and sur-face residues. Our simulations show that none of the studied NADES systems significantly disrupt the microstructure of the solvent or the stability of the CALB enzyme within the time scales of the simula-tions. The enzyme preserves its initial structure, size and intra-chain hydrogen bonds in all investigated compositions and, for the first time reported, also in NADES with increased hydrogen bond donating com-pound ratios. As the main novelty, our results indicate that, in addition to the composition, the molar ratio can be an additional variable to fine-tune the physicochemical properties of NADES without altering the enzyme characteristics. These findings could facilitate the development and application of task -tailored NADES media for biocatalytic processes. (c) 2022 Elsevier B.V. All rights reserved. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000865431800010 | Publication Date | 2022-08-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0167-7322 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6 | |||
Call Number | UA @ admin @ c:irua:191538 | Serial | 7265 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 157 | Issue | 18 | Pages | 184113-10 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. | ||||
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Language | Wos | 000885260600002 | Publication Date | 2022-11-14 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.4 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.4 | |||
Call Number | UA @ admin @ c:irua:192076 | Serial | 7266 | ||
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Author | Nematollahi, P.; Neyts, E.C. | ||||
Title | Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 126 | Issue | 34 | Pages | 14460-14469 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000859545200001 | Publication Date | 2022-08-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 3.7 | |||
Call Number | UA @ admin @ c:irua:191469 | Serial | 7268 | ||
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Author | Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. | ||||
Title | Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings | Type | A1 Journal article | ||
Year | 2020 | Publication | Surfaces and interfaces | Abbreviated Journal | |
Volume | 21 | Issue | Pages | ||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000697616300009 | Publication Date | 2020-10-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2468-0230 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.2 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 6.2; 2020 IF: NA | |||
Call Number | UA @ admin @ c:irua:181685 | Serial | 7400 | ||
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Author | Van de Sompel, P.; Khalilov, U.; Neyts, E.C. | ||||
Title | Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 125 | Issue | 14 | Pages | 7849-7855 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors. | ||||
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Language | Wos | 000641307100032 | Publication Date | 2021-04-06 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:178393 | Serial | 7729 | ||
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Author | Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. | ||||
Title | DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 125 | Issue | 34 | Pages | 18673-18683 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. | ||||
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Language | Wos | 000693413400013 | Publication Date | 2021-08-22 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.536 | |||
Call Number | UA @ admin @ c:irua:181538 | Serial | 7805 | ||
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Author | Chernozem, R., V; Romanyuk, K.N.; Grubova, I.; Chernozem, P., V.; Surmeneva, M.A.; Mukhortova, Y.R.; Wilhelm, M.; Ludwig, T.; Mathur, S.; Kholkin, A.L.; Neyts, E.; Parakhonskiy, B.; Skirtach, A.G.; Surmenev, R.A. | ||||
Title | Enhanced piezoresponse and surface electric potential of hybrid biodegradable polyhydroxybutyrate scaffolds functionalized with reduced graphene oxide for tissue engineering | Type | A1 Journal article | ||
Year | 2021 | Publication | Nano Energy | Abbreviated Journal | Nano Energy |
Volume | 89 | Issue | B | Pages | 106473 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering applications. | ||||
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Language | Wos | 000703592700002 | Publication Date | 2021-08-31 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 2211-2855 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 12.343 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 12.343 | |||
Call Number | UA @ admin @ c:irua:182579 | Serial | 7914 | ||
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Author | Nematollahi, P.; Neyts, E.C. | ||||
Title | Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption | Type | A1 Journal article | ||
Year | 2021 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
Volume | 11 | Issue | 7 | Pages | 1794 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts. | ||||
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Language | Wos | 000676140500001 | Publication Date | 2021-07-09 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.553 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 3.553 | |||
Call Number | UA @ admin @ c:irua:180372 | Serial | 8174 | ||
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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 | ||
Permanent link to this record | |||||
Author | Khalilov, U.; Uljayev, U.; Mehmonov, K.; Nematollahi, P.; Yusupov, M.; Neyts, E.C.; Neyts, E.C. | ||||
Title | Can endohedral transition metals enhance hydrogen storage in carbon nanotubes? | Type | A1 Journal article | ||
Year | 2024 | Publication | International journal of hydrogen energy | Abbreviated Journal | |
Volume | 55 | Issue | Pages | 640-610 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001142427400001 | Publication Date | 2023-11-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0360-3199 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.2 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 7.2; 2024 IF: 3.582 | |||
Call Number | UA @ admin @ c:irua:202315 | Serial | 9006 | ||
Permanent link to this record | |||||
Author | Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A. | ||||
Title | Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy | Type | A1 Journal article | ||
Year | 2023 | Publication | ACS Omega | Abbreviated Journal | |
Volume | 8 | Issue | 30 | Pages | 27519-27533 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2470-1343 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.1 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.1; 2023 IF: NA | |||
Call Number | UA @ admin @ c:irua:198313 | Serial | 9011 | ||
Permanent link to this record | |||||
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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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2023-12-12 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
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 | ||
Permanent link to this record | |||||
Author | Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K. | ||||
Title | Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition | Type | A3 Journal article | ||
Year | 2009 | Publication | Materials Research Society symposium proceedings | Abbreviated Journal | |
Volume | Issue | 1203 | Pages | ||
Keywords | A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Wuhan | Editor | ||
Language | Wos | Publication Date | 2010-03-27 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1946-4274; | ISBN | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:81646 | Serial | 327 | ||
Permanent link to this record | |||||
Author | Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. | ||||
Title | Modeling PECVD growth of nanostructured carbon materials | Type | A1 Journal article | ||
Year | 2009 | Publication | High temperature material processes | Abbreviated Journal | High Temp Mater P-Us |
Volume | 13 | Issue | 3/4 | Pages | 399-412 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000274202300012 | Publication Date | 2010-02-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1093-3611; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:80991 | Serial | 2138 | ||
Permanent link to this record | |||||
Author | Neyts, E.C.; Bogaerts, A. | ||||
Title | Numerical study of the size-dependent melting mechanisms of nickel nanoclusters | Type | A1 Journal article | ||
Year | 2009 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 113 | Issue | 7 | Pages | 2771-2776 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 4.536; 2009 IF: 4.224 | |||
Call Number | UA @ lucian @ c:irua:76495 | Serial | 2410 | ||
Permanent link to this record | |||||
Author | Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; | ||||
Title | Multilayer MoS2 growth by metal and metal oxide sulfurization | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
Volume | 4 | Issue | 4 | Pages | 1295-1304 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000370723300020 | Publication Date | 2016-01-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.256 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.256 | |||
Call Number | UA @ lucian @ c:irua:132327 | Serial | 4211 | ||
Permanent link to this record | |||||
Author | Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes | Type | A1 Journal article | ||
Year | 2017 | Publication | Biochimica et biophysica acta : G : general subjects | Abbreviated Journal | Bba-Gen Subjects |
Volume | 1861 | Issue | 1861 | Pages | 839-847 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability. Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane. Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage. General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000397366200012 | Publication Date | 2017-01-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0304-4165 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.702 | Times cited | Open Access | OpenAccess | |
Notes | This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flem | Approved | Most recent IF: 4.702 | ||
Call Number | PLASMANT @ plasmant @ c:irua:140095 | Serial | 4413 | ||
Permanent link to this record | |||||
Author | Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. | ||||
Title | Multi-level molecular modelling for plasma medicine | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
Volume | 49 | Issue | 5 | Pages | 054002-54019 |
Keywords | A1 Journal article; Plasma, laser ablation and surface modeling – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3727 | ISBN | Additional Links | UA library record | |
Impact Factor | 2.588 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.588 | |||
Call Number | UA @ lucian @ c:irua:129798 | Serial | 4467 | ||
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. | ||||
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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 | Khalilov, U.; Vets, C.; Neyts, E.C. | ||||
Title | Catalyzed growth of encapsulated carbyne | Type | A1 Journal article | ||
Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 153 | Issue | Pages | 1-5 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | Open Access | Not_Open_Access | |
Notes | Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @c:irua:160695 | Serial | 5187 | ||
Permanent link to this record | |||||
Author | Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S. | ||||
Title | A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion | Type | A1 Journal article | ||
Year | 2019 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
Volume | 6 | Issue | 3 | Pages | 035030 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000468335500004 | Publication Date | 2019-04-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.937 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.937 | |||
Call Number | UA @ admin @ c:irua:160229 | Serial | 5266 | ||
Permanent link to this record | |||||
Author | Neyts, E.C. | ||||
Title | Special Issue on future directions in plasma nanoscience | Type | Editorial | ||
Year | 2019 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
Volume | 13 | Issue | 2 | Pages | 199-200 |
Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000468848400001 | Publication Date | 2019-05-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.712 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 1.712 | |||
Call Number | UA @ admin @ c:irua:160277 | Serial | 5280 | ||
Permanent link to this record | |||||
Author | Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
Volume | 11 | Issue | 2 | Pages | 401-406 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000508473400008 | Publication Date | 2020-01-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.7 | Times cited | Open Access | ||
Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
Call Number | PLASMANT @ plasmant @c:irua:165587 | Serial | 5442 | ||
Permanent link to this record | |||||
Author | Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. | ||||
Title | Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics | Type | A1 Journal article | ||
Year | 2020 | Publication | Computational Materials Science | Abbreviated Journal | Comp Mater Sci |
Volume | 177 | Issue | Pages | 109581 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. | ||||
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Language | Wos | 000519576300001 | Publication Date | 2020-02-08 | |
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ISSN | 0927-0256 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.3 | Times cited | Open Access | ||
Notes | JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. | Approved | Most recent IF: 3.3; 2020 IF: 2.292 | ||
Call Number | PLASMANT @ plasmant @c:irua:166773 | Serial | 6333 | ||
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Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 124 | Issue | 12 | Pages | 6747-6755 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes. | ||||
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Language | Wos | 000526396900030 | Publication Date | 2020-03-26 | |
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ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | Open Access | ||
Notes | Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @c:irua:168606 | Serial | 6361 | ||
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