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| Author | Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A. | ||||
| Title | Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 4 | Pages | 2797-2808 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity. | ||||
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| Language | Wos | 000423505500066 | Publication Date | 2018-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
4.123 | Times cited | 23 | Open Access | OpenAccess |
| Notes | We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840). | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:148365 | Serial | 4808 | ||
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| Author | Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Transport and accumulation of plasma generated species in aqueous solution | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 10 | Pages | 6845-6859 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3- is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature. |
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| Language | Wos | 000429286100009 | Publication Date | 2018-02-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 35 | Open Access | OpenAccess |
| Notes | The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:149557 | Serial | 4908 | ||
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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 20 | Issue | 13 | Pages | 8456-8459 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. | ||||
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| Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 8 | Open Access | OpenAccess |
| Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. 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: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:150357 | Serial | 4916 | ||
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| Author | Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. | ||||
| Title | Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 8 | Pages | 4117-4121 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. | ||||
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| Language | Wos | 000461722500001 | Publication Date | 2019-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 4 | Open Access | Not_Open_Access: Available from 31.01.2020 |
| Notes | H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:157688 | Serial | 5167 | ||
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| Author | Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. | ||||
| Title | A systematic study of various 2D materials in the light of defect formation and oxidation | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 3 | Pages | 1089-1099 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. | ||||
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| Language | Wos | 000456147000009 | Publication Date | 2018-12-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:156715 | Serial | 5267 | ||
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| Author | de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Ionized water confined in graphene nanochannels | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 18 | Pages | 9285-9295 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. | ||||
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| Language | Wos | 000472922500028 | Publication Date | 2019-03-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 10 | Open Access | |
| Notes | ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161377 | Serial | 5419 | ||
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| Author | Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. | ||||
| Title | How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 35 | Pages | 19327-19341 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. | ||||
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| Language | Wos | 000486175400045 | Publication Date | 2019-08-21 | |
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| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:162782 | Serial | 6303 | ||
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| Author | Heirman, P.; Van Boxem, W.; Bogaerts, A. | ||||
| Title | Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 24 | Pages | 12881-12894 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature. | ||||
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| Language | Wos | 000472214000012 | Publication Date | 2019-05-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | 7 | Open Access | |
| Notes | Approved | Most recent IF: 4.123 | |||
| Call Number | UA @ admin @ c:irua:161314 | Serial | 6320 | ||
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| Author | Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. | ||||
| Title | Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 23 | Issue | 7 | Pages | 4205-4216 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. | ||||
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| Language | Wos | 000621595300016 | Publication Date | 2021-01-18 | |
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| ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.123 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @c:irua:176672 | Serial | 6742 | ||
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| Author | Almohammadi, G.; O'Modhrain, C.; Kelly, S.; Sullivan, J.A. | ||||
| Title | Ti-doped SBA-15 catalysts used in phenol oxidation reactions | Type | A1 Journal article | ||
| Year | 2020 | Publication | ACS Omega | Abbreviated Journal | |
| Volume | 5 | Issue | 1 | Pages | 791-798 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Two Ti-SBA-15 catalysts are synthesized using techniques that should either deposit Ti atoms specifically at the SBA-15 surface or allow Ti-containing species to exist at both the surface and within the bulk of SBA-15. The materials have been characterized by Fourier transform infrared (FTIR), Raman and UV visible spectroscopies, transmission electron microscopy, scanning electron microscopy/energy-dispersive X-ray spectrometry microscopies, and N-2 physisorption experiments. They have been applied in the total oxidation of phenol under catalytic wet air oxidation (CWAO) conditions and using photo- and plasma promotion. The materials retain the structure of SBA-15 following the doping in both cases and Ti incorporation is confirmed. The nature of the incorporated Ti remains unclear-with evidence for anatase TiO2 (from Raman and UV vis analysis) and evidence for atomically dispersed Ti from FTIR. In terms of reactivity, the presence of Ti in the in situ-prepared catalyst improves reactivity in the photopromoted reaction (increasing conversion from 28 to 60%), while both Ti catalysts improve reactivity in the CWAO reaction (by 7% over the in situ catalyst and by 25% over the grafted material). The presence of Ti has no beneficial effect on conversion in the plasma-promoted reaction. Here, however, Ti does affect the nature of the oxidized intermediates formed during the total phenol oxidation. | ||||
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| Language | Wos | 000507578300086 | Publication Date | 2019-12-30 | |
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| 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 | ; The KSA Ministry of Higher Education is acknowledged for providing G.A.'s studentship, and IRC funded the plasma work under grant ref: GOIPD/2017/1000. ; | Approved | Most recent IF: 4.1; 2020 IF: NA | ||
| Call Number | UA @ admin @ c:irua:166578 | Serial | 6629 | ||
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| 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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| Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
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| 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 | ||
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| Author | Eckert, M.; Neyts, E.; Bogaerts, A. | ||||
| Title | Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges | Type | A1 Journal article | ||
| Year | 2010 | Publication | Crystal growth & design | Abbreviated Journal | Cryst Growth Des |
| Volume | 10 | Issue | 9 | Pages | 4123-4134 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth. | ||||
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| Language | Wos | 000281353900042 | Publication Date | 2010-08-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1528-7483;1528-7505; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.055 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 4.055; 2010 IF: 4.390 | |||
| Call Number | UA @ lucian @ c:irua:83696 | Serial | 694 | ||
| Permanent link to this record | |||||
| Author | Eckert, M.; Neyts, E.; Bogaerts, A. | ||||
| Title | Insights into the growth of (ultra)nanocrystalline diamond by combined molecular dynamics and Monte Carlo simulations | Type | A1 Journal article | ||
| Year | 2010 | Publication | Crystal growth & design | Abbreviated Journal | Cryst Growth Des |
| Volume | 10 | Issue | 7 | Pages | 3005-3021 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, we present the results of combined molecular dynamics−Metropolis Monte Carlo (MD-MMC) simulations of hydrocarbon species at flat diamond (100)2 × 1 and (111)1 × 1 surfaces. The investigated species are considered to be the most important growth species for (ultra)nanocrystalline diamond ((U)NCD) growth. When applying the MMC algorithm to stuck species at monoradical sites, bonding changes are only seen for CH2. The sequence of the bond breaking and formation as put forward by the MMC simulations mimics the insertion of CH2 into a surface dimer as proposed in the standard growth model of diamond. For hydrocarbon species attached to two adjacent radical (biradical) sites, the MMC simulations give rise to significant changes in the bonding structure. For UNCD, the combinations of C3 and C3H2, and C3 and C4H2 (at diamond (100)2 × 1) and C and C2H2 (at diamond (111)1 × 1) are the most successful in nucleating new crystal layers. For NCD, the following combinations pursue the diamond structure the best: C2H2 and C3H2 (at diamond (100)2 × 1) and CH2 and C2H2 (at diamond (111)1 × 1). The different behaviors of the hydrocarbon species at the two diamond surfaces are related to the different sterical hindrances at the diamond surfaces. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000279422700032 | Publication Date | 2010-05-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1528-7483;1528-7505; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.055 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 4.055; 2010 IF: 4.390 | |||
| Call Number | UA @ lucian @ c:irua:83065 | Serial | 1675 | ||
| Permanent link to this record | |||||
| Author | Georgieva, V.; Voter, A.F.; Bogaerts, A. | ||||
| Title | Understanding the surface diffusion processes during magnetron sputter-deposition of complex oxide Mg-Al-O thin films | Type | A1 Journal article | ||
| Year | 2011 | Publication | Crystal growth & design | Abbreviated Journal | Cryst Growth Des |
| Volume | 11 | Issue | 6 | Pages | 2553-2558 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | It is known that film structure may change dramatically with the extent of surface diffusion during the film growth process. In the present work, surface diffusion, induced thermally or activated by energetic impacts, is investigated theoretically under conditions appropriate for magnetron sputter-deposition of MgAlO thin films with varying stoichiometry. The distribution of surface diffusion energy barriers available to the system was determined for each stoichiometry, which allowed assessing in a qualitative way how much surface diffusion will take place on the time scale available between deposition events. The activation energy barriers increase with the Al concentration in the film, and therefore, the surface diffusion rates in the time frame of typical deposition rates drop, which can explain the decrease in crystallinity in the film structure and the transition to amorphous structure. The deposition process and the immediate surface diffusion enhanced by the energetic adatoms are simulated by means of a molecular dynamics model. The longer-time thermal surface diffusion and the energy landscape are studied by the temperature accelerated dynamics method, applied in an approximate way. The surface diffusion enhanced by the energetic impacts appears to be very important for the film structure in the low-temperature deposition regime. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000291074600068 | Publication Date | 2011-04-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1528-7483;1528-7505; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.055 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 4.055; 2011 IF: 4.720 | |||
| Call Number | UA @ lucian @ c:irua:89566 | Serial | 3806 | ||
| Permanent link to this record | |||||
| Author | Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J. | ||||
| Title | Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ | Type | A1 Journal article | ||
| Year | 2020 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 117 | Issue | 26 | Pages | 262903 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000608049700003 | Publication Date | 2020-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4; 2020 IF: 3.411 | |||
| Call Number | UA @ admin @ c:irua:176053 | Serial | 6766 | ||
| Permanent link to this record | |||||
| Author | Uytdenhouwen, Y.; Meynen, V.; Cool, P.; Bogaerts, A. | ||||
| Title | The Potential Use of Core-Shell Structured Spheres in a Packed-Bed DBD Plasma Reactor for CO2 Conversion | Type | A1 Journal article | ||
| Year | 2020 | Publication | Catalysts | Abbreviated Journal | Catalysts |
| Volume | 10 | Issue | 5 | Pages | 530 |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This work proposes to use core-shell structured spheres to evaluate whether it allows to individually optimize bulk and surface effects of a packing material, in order to optimize conversion and energy efficiency. Different core-shell materials have been prepared by spray coating, using dense spheres (as core) and powders (as shell) of SiO2, Al2O3, and BaTiO3. The materials are investigated for their performance in CO2 dissociation and compared against a benchmark consisting of a packed-bed reactor with the pure dense spheres, as well as an empty reactor. The results in terms of CO2 conversion and energy efficiency show various interactions between the core and shell material, depending on their combination. Al2O3 was found as the best core material under the applied conditions here, followed by BaTiO3 and SiO2, in agreement with their behaviour for the pure spheres. Applying a thin shell layer on the cores showed equal performance between the different shell materials. Increasing the layer thickness shifts this behaviour, and strong combination effects were observed depending on the specific material. Therefore, this method of core-shell spheres has the potential to allow tuning of the packing properties more closely to the application by designing an optimal combination of core and shell. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000546007000092 | Publication Date | 2020-05-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.9 | Times cited | Open Access | ||
| Notes | Interreg, Project EnOp ; Fonds Wetenschappelijk Onderzoek, G.0254.14N ; Universiteit Antwerpen, Project SynCO2Chem ; We want to thank Jasper Lefevre (VITO) for assistance in the development of the coating suspension for the core-shell spheres. | Approved | Most recent IF: 3.9; 2020 IF: 3.082 | ||
| Call Number | PLASMANT @ plasmant @c:irua:169222 | Serial | 6364 | ||
| Permanent link to this record | |||||
| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | How do nitrated lipids affect the properties of phospholipid membranes? | Type | A1 Journal article | ||
| Year | 2020 | Publication | Archives Of Biochemistry And Biophysics | Abbreviated Journal | Arch Biochem Biophys |
| Volume | 695 | Issue | Pages | 108548 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phospholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000594173400010 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.9 | Times cited | Open Access | ||
| Notes | CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. | Approved | Most recent IF: 3.9; 2020 IF: 3.165 | ||
| Call Number | PLASMANT @ plasmant @c:irua:173861 | Serial | 6440 | ||
| Permanent link to this record | |||||
| Author | Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. | ||||
| Title | Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study | Type | A1 Journal article | ||
| Year | 2022 | Publication | Archives Of Biochemistry And Biophysics | Abbreviated Journal | Arch Biochem Biophys |
| Volume | 717 | Issue | Pages | 109136 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000767632000001 | Publication Date | 2022-01-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.9 | Times cited | Open Access | OpenAccess | |
| Notes | We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 3.9 | ||
| Call Number | PLASMANT @ plasmant @c:irua:185874 | Serial | 6905 | ||
| Permanent link to this record | |||||
| Author | Lamonier, J.-F.; Bogaerts, A. | ||||
| Title | Feature Papers to Celebrate “Environmental Catalysis”—Trends & Outlook | Type | Editorial | ||
| Year | 2022 | Publication | Catalysts | Abbreviated Journal | Catalysts |
| Volume | 12 | Issue | 7 | Pages | 720 |
| Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This Special Issue collects three reviews, eight articles, and two communications related to the design of catalysts for environmental applications, such as the transformation of several pollutants into harmless or valuable products [...] | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000831734700001 | Publication Date | 2022-06-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.9 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.9 | |||
| Call Number | PLASMANT @ plasmant @c:irua:189202 | Serial | 7074 | ||
| Permanent link to this record | |||||
| Author | Oliveira, M.C.; Cordeiro, R.M.; Bogaerts, A. | ||||
| Title | Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study | Type | A1 Journal article | ||
| Year | 2023 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | |
| Volume | 746 | Issue | Pages | 109741-12 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001079100300001 | Publication Date | 2023-09-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861; 1096-0384 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.165 | |||
| Call Number | UA @ admin @ c:irua:200282 | Serial | 9028 | ||
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| Author | Rezaei, M.; Ghasemitarei, M.; Razzokov, J.; Yusupov, M.; Ghorbanalilu, M.; Ejtehadi, M.R. | ||||
| Title | In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel | Type | A1 Journal article | ||
| Year | 2024 | Publication | Archives of biochemistry and biophysics | Abbreviated Journal | |
| Volume | 751 | Issue | Pages | 109835-109837 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The overexpression of voltage dependent anion channels (VDACs), particularly VDAC1, in cancer cells compared to normal cells, plays a crucial role in cancer cell metabolism, apoptosis regulation, and energy homeostasis. In this study, we used molecular dynamics (MD) simulations to investigate the effect of a low level of VDAC1 oxidation (induced e.g., by cold atmospheric plasma (CAP)) on the pyruvate (Pyr) uptake by VDAC1. Inhibiting Pyr uptake through VDAC1 can suppress cancer cell proliferation. Our primary target was to study the translocation of Pyr across the native and oxidized forms of hVDAC1, the human VDAC1. Specifically, we employed MD simulations to analyze the hVDAC1 structure by modifying certain cysteine residues to cysteic acids and methionine residues to methionine sulfoxides, which allowed us to investigate the effect of oxidation. Our results showed that the free energy barrier for Pyr translocation through the native and oxidized channel was approximately 4.3 +/- 0.7 kJ mol-1 and 10.8 +/- 1.8 kJ mol-1, respectively. An increase in barrier results in a decrease in rate of Pyr permeation through the oxidized channel. Thus, our results indicate that low levels of CAP oxidation reduce Pyr translocation, resulting in decreased cancer cell proliferation. Therefore, low levels of oxidation are likely sufficient to treat cancer cells given the inhibition of Pyr uptake. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001127850500001 | Publication Date | 2023-11-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-9861; 1096-0384 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.9 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.9; 2024 IF: 3.165 | |||
| Call Number | UA @ admin @ c:irua:202185 | Serial | 9046 | ||
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| Author | Bathula, G.; Rana, S.; Bandalla, S.; Dosarapu, V.; Mavurapu, S.; Rajeevan, V.V.A.; Sharma, B.; Jonnalagadda, S.B.; Baithy, M.; Vasam, C.S. | ||||
| Title | The role of WOx and dopants (ZrO₂ and SiO₂) on CeO₂-based nanostructure catalysts in the selective oxidation of benzyl alcohol to benzaldehyde under ambient conditions | Type | A1 Journal article | ||
| Year | 2023 | Publication | RSC advances | Abbreviated Journal | |
| Volume | 13 | Issue | 51 | Pages | 36242-36253 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Herein, the efficacy of WOx-promoted CeO2-SiO2 and CeO2-ZrO2 mixed oxide catalysts in the solvent-free selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as an oxidant is reported. We evaluated the effects of the oxidant and catalyst concentration, reaction duration, and temperature on the reaction with an aim to optimize the reaction conditions. The as-prepared CeO2, CeO2-ZrO2, CeO2-SiO2, WOx/CeO2, WOx/CeO2-ZrO2, and WOx/CeO2-SiO2 catalysts were characterized by X-ray diffraction (XRD), N-2 adsorption-desorption, Raman spectroscopy, temperature-programmed desorption of ammonia (TPD-NH3), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). These characterisation results indicated that the WOx/CeO2-SiO2 catalyst possessed improved physicochemical (i.e., structural, textural, and acidic) properties owing to the strong interactivity between WOx and CeO2-SiO2. A higher number of Ce3+ ions (I-u '''/I-Total) were created with the WOx/CeO2-SiO2 catalyst than those with the other catalysts in this work, indicating the generation of a high number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst exhibited a high conversion of benzyl alcohol (>99%) and a high selectivity (100%) toward benzaldehyde compared to the other promoted catalysts (i.e., WOx/CeO2 and WOx/CeO2-ZrO2), which is attributed to the smaller particle size of the WOx and CeO2 and their high specific surface area, more significant number of acidic sites, and superior number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst could be quickly recovered and utilized at least five times without suffering any appreciable activity loss. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001123102800001 | Publication Date | 2023-12-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.9 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.9; 2023 IF: 3.108 | |||
| Call Number | UA @ admin @ c:irua:202115 | Serial | 9107 | ||
| Permanent link to this record | |||||
| Author | Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M. | ||||
| Title | Carbon clusters: from ring structures to nanographene | Type | A1 Journal article | ||
| Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 81 | Issue | 19 | Pages | 195414,1-195414,12 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges. | ||||
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| Language | Wos | 000278142000103 | Publication Date | 2010-05-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 55 | Open Access | |
| Notes | ; This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-V1). ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
| Call Number | UA @ lucian @ c:irua:83385 | Serial | 278 | ||
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| Author | Compemolle, S.; Pourtois, G.; Sorée, B.; Magnus, W.; Chibotaru, L.F.; Ceulemans, A. | ||||
| Title | Conductance of a copper-nanotube bundle interface: impact of interface geometry and wave-function interference | Type | A1 Journal article | ||
| Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 77 | Issue | 19 | Pages | 193406,1-4 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000256971600032 | Publication Date | 2008-05-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:70215 | Serial | 479 | ||
| Permanent link to this record | |||||
| Author | Nishio, K.; Lu, A.K.A.; Pourtois, G. | ||||
| Title | Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations | Type | A1 Journal article | ||
| Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 91 | Issue | 91 | Pages | 165303 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000352986700002 | Publication Date | 2015-04-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 6 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | |||
| Call Number | c:irua:125998 | Serial | 1852 | ||
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| Author | Scarrozza, M.; Pourtois, G.; Houssa, M.; Heyns, M.; Stesmans, A. | ||||
| Title | Oxidation of the GaAs(001) surface : insights from first-principles calculations | Type | A1 Journal article | ||
| Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 85 | Issue | 19 | Pages | 195307-195307,8 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We performed a detailed investigation of the oxidation of the technologically relevant GaAs(001)-beta 2(2x4) surface via density functional calculations. The purpose is to gain insights on the atomistic mechanisms and local bondings that underlie the degradation of the surface properties once exposed to oxygen. The study comprises the adsorption of single O atoms, through the sampling of several adsorption sites, and the subsequent formation of the O adsorbate at increasing coverage by taking into account multiple-atom adsorption. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results here reported delineate a consistent picture of the initial stage of the surface oxidation: (i) at low coverage, in the limit of single O insertions, oxygen is incorporated on the surface forming a twofold-bridging Ga-O-As bond; (ii) at increasing coverage, as multiple O atoms are involved, this is accompanied by the formation of a threefold-coordinated bond (with two Ga and one As atoms); (iii) the latter has important implications regarding the electronic properties of the adsorbate since this O bonding may result in the formation of As dangling bonds. Moreover, a clear trend of increased energy gain for the incorporation of neighboring O atoms compared to single O insertions indicates that the formation of oxide clusters is favored over a regime of uniform oxidation. Our findings provide a detailed description of the O bonding and stress the importance of modeling the adsorption of multiple O atoms for an accurate description of the surface oxidation. | ||||
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| Language | Wos | 000303755700006 | Publication Date | 2012-05-08 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 15 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | |||
| Call Number | UA @ lucian @ c:irua:99122 | Serial | 2538 | ||
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| Author | Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M. | ||||
| Title | Theoretical study of the stable states of small carbon clusters Cn (n=210) | Type | A1 Journal article | ||
| Year | 2008 | Publication | Physical review : B : solid state | Abbreviated Journal | Phys Rev B |
| Volume | 78 | Issue | 23 | Pages | 235433,1-235433,8 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25. | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000262245400119 | Publication Date | 2008-12-24 | |
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| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 35 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:76006 | Serial | 3613 | ||
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| Author | Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. | ||||
| Title | Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion | Type | A1 Journal article | ||
| Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 85 | Issue | 13 | Pages | 134301-134301,9 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems. | ||||
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| Language | Wos | 000302290500001 | Publication Date | 2012-04-03 | |
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| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 31 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | |||
| Call Number | UA @ lucian @ c:irua:97160 | Serial | 3809 | ||
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| Author | Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. | ||||
| Title | Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 94 | Issue | 94 | Pages | 094424 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. | ||||
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| Language | Wos | 000383860700004 | Publication Date | 2016-09-20 | |
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| ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 4 | Open Access | |
| Notes | Approved | Most recent IF: 3.836 | |||
| Call Number | UA @ lucian @ c:irua:137122 | Serial | 4468 | ||
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| Author | Dzhurakhalov, A.A.; Atanasov, I.; Hou, M. | ||||
| Title | Calculation of binary and ternary metallic immiscible clusters with icosahedral structures | Type | A1 Journal article | ||
| Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | Issue | Pages | 115415 | ||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K. | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000254542800167 | Publication Date | 2008-03-11 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.836 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:104033 | Serial | 4517 | ||
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