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| 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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| 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 | |
| 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 | 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 | 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 | |
| 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 | 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 | 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 | 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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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000262245400119 | Publication Date | 2008-12-24 | |
| 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 | 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 | 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 | |
| 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 | 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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| Author | de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. | ||||
| Title | Defects in amorphous semiconductors : the case of amorphous indium gallium zinc oxide | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical review applied | Abbreviated Journal | Phys Rev Appl |
| Volume | 9 | Issue | 9 | Pages | 054039 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a-IGZO). The proposed approach consists of organizing defects into two categories: point defects, generating structural anomalies such as metal-metal or oxygen-oxygen bonds, and defects emerging from changes in the material stoichiometry, such as vacancies and interstitial atoms. Based on first-principles simulations, it is argued that the defects originating from the second group always act as perfect donors or perfect acceptors. This classification simplifies and rationalizes the nature of defects in amorphous phases. In a-IGZO, the most important point defects are metal-metal bonds (or small metal clusters) and peroxides (O-O single bonds). Electrons are captured by metal-metal bonds and released by the formation of peroxides. The presence of hydrogen can lead to two additional types of defects: metal-hydrogen defects, acting as acceptors, and oxygen-hydrogen defects, acting as donors. The impact of these defects is linked to different instabilities observed in a-IGZO. Specifically, the diffusion of hydrogen and oxygen is connected to positive-and negative-bias stresses, while negative-bias illumination stress originates from the formation of peroxides. | ||||
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| Publisher | American Physical Society | Place of Publication | College Park, Md | Editor | |
| Language | Wos | 000433070900003 | Publication Date | 2018-05-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2331-7019 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.808 | Times cited | 7 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 4.808 | |||
| Call Number | UA @ lucian @ c:irua:151497 | Serial | 5019 | ||
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| Author | Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. | ||||
| Title | Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical review applied | Abbreviated Journal | Phys Rev Appl |
| Volume | 8 | Issue | 3 | Pages | 034017 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. | ||||
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| Publisher | American Physical Society | Place of Publication | College Park, Md | Editor | |
| Language | Wos | 000411460400001 | Publication Date | 2017-09-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2331-7019 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.808 | Times cited | 6 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 4.808 | |||
| Call Number | UA @ lucian @ c:irua:146741 | Serial | 4785 | ||
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| Author | Bogaerts, A.; Gijbels, R. | ||||
| Title | Modeling of metastable argon atoms in a direct current glow discharge | Type | A1 Journal article | ||
| Year | 1995 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
| Volume | 52 | Issue | Pages | 3743-3751 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | A1995TE17300053 | Publication Date | 2002-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.808 | Times cited | 98 | Open Access | |
| Notes | Approved | MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:12263 | Serial | 2129 | ||
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| Author | Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. | ||||
| Title | Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins | Type | A1 Journal article | ||
| Year | 2019 | Publication | Nucleic acids research | Abbreviated Journal | Nucleic Acids Res |
| Volume | 47 | Issue | 13 | Pages | 7130-7142 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. | ||||
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| Language | Wos | 000490556600047 | Publication Date | 2019-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0305-1048 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.162 | Times cited | 1 | Open Access | |
| Notes | European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. | Approved | Most recent IF: 10.162 | ||
| Call Number | PLASMANT @ plasmant @c:irua:162105 | Serial | 5359 | ||
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| Author | Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. | ||||
| Title | Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 86 | Issue | Pages | 12020-12020,15 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. 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. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate. | ||||
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| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000256282900020 | Publication Date | 2007-11-22 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 22 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:65692 | Serial | 2817 | ||
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| Author | Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E. | ||||
| Title | Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 399 | Issue | Pages | 012011 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications. | ||||
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| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000312261700011 | Publication Date | 2012-11-26 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6588;1742-6596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 7 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:104727 | Serial | 2130 | ||
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| Author | Mao, M.; Bogaerts, A. | ||||
| Title | Plasma chemistry modeling for an inductively coupled plasma used for the growth of carbon nanotubes | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 275 | Issue | 1 | Pages | 012021,1-012021,9 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A hybrid model, called the hybrid plasma equipment model (HPEM), is used to describe the plasma chemistry in an inductively coupled plasma, operating in a gas mixture of C2H2 with either H2 or NH3, as typically used for carbon nanotube (CNT) growth. Two-dimensional profiles of power density, electron temperature and density, gas temperature, and densities of some plasma species are plotted and analyzed. Besides, the fluxes of the various plasma species towards the substrate (where the CNTs can be grown), as well as the decomposition rates of the feedstock gases (C2H2, NH3 and H2), are calculated as a function of the C2H2 fraction in both gas mixtures. | ||||
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| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | Publication Date | 2011-02-09 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6596; | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:85859 | Serial | 2631 | ||
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| Author | Kolev, S.; Paunska, T.; Trenchev, G.; Bogaerts, A. | ||||
| Title | Modeling the CO2 dissociation in pulsed atmospheric-pressure discharge | Type | P1 Proceeding | ||
| Year | 2020 | Publication | Technologies | Abbreviated Journal | |
| Volume | Issue | Pages | 012007 | ||
| Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | CO2 dissociation and its subsequent conversion into added-value chemicals is a promising strategy for recycling CO2 gas into reusable products. One of the possible methods is direct plasma-induced dissociation. In this work we study the efficiency of CO2 dissociation in pulsed atmospheric-pressure gas discharge between two conducting electrodes by a 0-D numerical plasma model. The purpose of the study is to provide results on the optimal conditions of CO2 conversion with respect to the energy efficiency and dissociation by varying the maximum power density value and the pulse length. The power density is directly related to the discharge current and the reduced electric field in the discharge. We consider pulse lengths in the range from hundreds of nanosecond up to milliseconds. The results obtained show that the dissociation degree and energy efficiency are sensitive to the pulse length (duration) and the power density, so that a considerable improvement of the discharge performance can be achieved by fine-tuning these parameters. The study is intended to provide guidance in designing an experimental set-up and a power supply with the characteristics necessary to achieve optimal conversion. | ||||
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| Language | Wos | 000593712900007 | Publication Date | 2020-06-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 1492 | Series Issue | Edition | ||
| ISSN | 1742-6588; 1742-6596 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:174447 | Serial | 6769 | ||
| Permanent link to this record | |||||
| Author | Petrović, D.; Martens, T.; van Dijk, J.; Brok, W.J.M.; Bogaerts, A. | ||||
| Title | Modeling of a dielectric barrier discharge used as a flowing chemical reactor | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 133 | Issue | Pages | 012023,1-012023,8 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Our aim is to develop and optimize a model for a dielectric barrier discharge used as a chemical reactor for gas treatment. In order to determine the optimum operating conditions, we have studied the influence of the gas flow rate, reactor geometry and applied voltage parameters on the discharge characteristics. For this purpose, a two-dimensional time-dependent fluid model has been applied to an atmospheric pressure DBD in helium with nitrogen impurities, in a cylindrical geometry. The numerical model is based on the continuity and flux equations for each type of particles treated, the electron energy equation and the Poisson equation. The gas flow is incorporated in the flux equations as a source term. The set of coupled partial differential equations is solved by the so-called modified strongly implicit method. The background gas flow is numerically treated separately, assuming in the model that there is no influence of the plasma on the flow. Indeed, the gas convection velocity is calculated using the commercial code Fluent and it is used as input into the 2D fluid model. The plasma characteristics have been studied in terms of gas flow rate, applied voltage amplitude and frequency, and geometrical effects. The electric currents as a function of time for a given applied potential have been obtained, as well as the number densities and fluxes of plasma species. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000265684100023 | Publication Date | 2008-11-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 6 | Open Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:71282 | Serial | 2115 | ||
| Permanent link to this record | |||||
| Author | Razzokov, J.; Naderi, S.; van der Schoot, P. | ||||
| Title | Nanoscale insight into silk-like protein self-assembly: effect of design and number of repeat units | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical biology | Abbreviated Journal | Phys. Biol. |
| Volume | 15 | Issue | 6 | Pages | 066010 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | By means of replica exchange molecular dynamics simulations we investigate how the length of a silk-like, alternating diblock oligopeptide influences its secondary and quaternary structure. We carry out simulations for two protein sizes consisting of three and five blocks, and study the stability of a single protein, a dimer, a trimer and a tetramer. Initial configurations of our simulations are β-roll and β-sheet structures. We find that for the triblock the secondary and quaternary structures upto and including the tetramer are unstable: the proteins melt into random coil structures and the aggregates disassemble either completely or partially. We attribute this to the competition between conformational entropy of the proteins and the formation of hydrogen bonds and hydrophobic interactions between proteins. This is confirmed by our simulations on the pentablock proteins, where we find that, as the number of monomers in the aggregate increases, individual monomers form more hydrogen bonds whereas their solvent accessible surface area decreases. For the pentablock β-sheet protein, the monomer and the dimer melt as well, although for the β-roll protein only the monomer melts. For both trimers and tetramers remain stable. Apparently, for these the entropy loss of forming β-rolls and β-sheets is compensated for in the free-energy gain due to the hydrogen-bonding and hydrophobic interactions. We also find that the middle monomers in the trimers and tetramers are conformationally much more stable than the ones on the top and the bottom. Interestingly, the latter are more stable on the tetramer than on the trimer, suggesting that as the number of monomers increases protein-protein interactions cooperatively stabilize the assembly. According to our simulations, the β-roll and β-sheet aggregates must be approximately equally stable. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000444467000001 | Publication Date | 2018-09-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1478-3975 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access | OpenAccess | |
| Notes | The work of J Razzokov is supported by Jepa-Limmat Foundation. We thank Sarah Harris (University of Leeds) and Alexey Lyulin (Eindhoven University of Technology), for useful discussions and advice on the simulations. Eindhoven University of Technology is thanked by J Razzokov for their hospitality. We are grateful for computer time provided by the Dutch National Computing Facilities at the LISA facility at SURFsara. The work of S Naderi forms part of the research program of the Dutch Polymer Institute (DPI, Project No. 698). This work was supported by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support (Netherlands Organization for Scientific Research, NWO). | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:153803c:irua:153596 | Serial | 5050 | ||
| Permanent link to this record | |||||
| Author | de Bleecker, K.; Bogaerts, A.; Goedheer, W. | ||||
| Title | Modelling of nanoparticle coagulation and transport dynamics in dusty silane discharges | Type | A1 Journal article | ||
| Year | 2006 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 8 | Issue | Pages | 178,1-22 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000240503300002 | Publication Date | 2006-09-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 20 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2006 IF: 3.754 | |||
| Call Number | UA @ lucian @ c:irua:60269 | Serial | 2153 | ||
| Permanent link to this record | |||||
| Author | Zhang, Y.; Wang, H.-yu; Jiang, W.; Bogaerts, A. | ||||
| Title | Two-dimensional particle-in cell/Monte Carlo simulations of a packed-bed dielectric barrier discharge in air at atmospheric pressure | Type | A1 Journal article | ||
| Year | 2015 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 17 | Issue | 17 | Pages | 083056 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The plasma behavior in a parallel-plate dielectric barrier discharge (DBD) is simulated by a two-dimensional particle-in-cell/Monte Carlo collision model, comparing for the first time an unpacked (empty) DBD with a packed bed DBD, i.e., a DBD filled with dielectric spheres in the gas gap. The calculations are performed in air, at atmospheric pressure. The discharge is powered by a pulse with a voltage amplitude of −20 kV. When comparing the packed and unpacked DBD reactors with the same dielectric barriers, it is clear that the presence of the dielectric packing leads to a transition in discharge behavior from a combination of negative streamers and unlimited surface streamers on the bottom dielectric surface to a combination of predominant positive streamers and limited surface discharges on the dielectric surfaces of the beads and plates. Furthermore, in the packed bed DBD, the electric field is locally enhanced inside the dielectric material, near the contact points between the beads and the plates, and therefore also in the plasma between the packing beads and between a bead and the dielectric wall, leading to values of $4\times {10} | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000360957800003 | Publication Date | 2015-08-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 22 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2015 IF: 3.558 | |||
| Call Number | c:irua:127650 | Serial | 3777 | ||
| Permanent link to this record | |||||
| Author | Van Gaens, W.; Iseni, S.; Schmidt-Bleker, A.; Weltmann, K.-D.; Reuter, S.; Bogaerts, A. | ||||
| Title | Numerical analysis of the effect of nitrogen and oxygen admixtures on the chemistry of an argon plasma jet operating at atmospheric pressure | Type | A1 Journal article | ||
| Year | 2015 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 17 | Issue | 17 | Pages | 033003 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper we study the cold atmospheric pressure plasma jet, called kinpen, operating in Ar with different admixture fractions up to 1% pure , and + . Moreover, the device is operating with a gas curtain of dry air. The absolute net production rates of the biologically active ozone () and nitrogen dioxide () species are measured in the far effluent by quantum cascade laser absorption spectroscopy in the mid-infrared. Additionally, a zero-dimensional semi-empirical reaction kinetics model is used to calculate the net production rates of these reactive molecules, which are compared to the experimental data. The latter model is applied throughout the entire plasma jet, starting already within the device itself. Very good qualitative and even quantitative agreement between the calculated and measured data is demonstrated. The numerical model thus yields very useful information about the chemical pathways of both the and the generation. It is shown that the production of these species can be manipulated by up to one order of magnitude by varying the amount of admixture or the admixture type, since this affects the electron kinetics significantly at these low concentration levels. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000352898500003 | Publication Date | 2015-03-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 29 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2015 IF: 3.558 | |||
| Call Number | c:irua:124228 | Serial | 2391 | ||
| Permanent link to this record | |||||
| Author | Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field | Type | A1 Journal article | ||
| Year | 2015 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 17 | Issue | 17 | Pages | 103005 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000367328100001 | Publication Date | 2015-10-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 18 | Open Access | |
| Notes | CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608). | Approved | Most recent IF: 3.786; 2015 IF: 3.558 | ||
| Call Number | c:irua:129178 | Serial | 3955 | ||
| Permanent link to this record | |||||
| Author | Van Gaens, W.; Bruggeman, P.J.; Bogaerts, A. | ||||
| Title | Numerical analysis of the NO and O generation mechanism in a needle-type plasma jet | Type | A1 Journal article | ||
| Year | 2014 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 16 | Issue | Pages | 063054 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper we study two cold atmospheric pressure plasma jets, operating in Ar + 2% air, with a different electrode geometry but with the same power dissipated in the plasma. The density profiles of the biomedically active NO and O species throughout the plasma jet, previously obtained by laser diagnostics, are calculated by means of a zero-dimensional semi-empirical reaction kinetics model. A good agreement between the calculated and measured data is demonstrated. Furthermore, the most probable spatial power distribution in an RF driven plasma jet is obtained for the first time by comparing measured and calculated species density profiles. This was possible due to the strong effect of the power distribution on the NO and O density profiles. In addition the dominant reaction pathways for both the NO and the O species are identified. The model allows us to obtain key information on the reactive species production inside the jet, which is difficult to access by laser diagnostics in a coaxial geometry. Finally, we demonstrate that water impurities in the order of 100 ppm in the gas feed can have a significant effect on the spatial distribution of the NO and O density. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000339081400006 | Publication Date | 2014-06-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 34 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2014 IF: 3.558 | |||
| Call Number | UA @ lucian @ c:irua:117946 | Serial | 2392 | ||
| Permanent link to this record | |||||
| Author | Jiang, W.; Zhang, Y.; Bogaerts, A. | ||||
| Title | Numerical characterization of local electrical breakdown in sub-micrometer metallized film capacitors | Type | A1 Journal article | ||
| Year | 2014 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 16 | Issue | Pages | 113036 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In metallized film capacitors, there exists an air gap of about 0.2 μm between the films, with a pressure ranging generally from 130 atm. Because of the created potential difference between the two films, a microdischarge is formed in this gap. In this paper, we use an implicit particle-in-cell Monte Carlo collision simulation method to study the discharge properties in this direct-current microdischarge with 0.2 μm gap in a range of different voltages and pressures. The discharge process is significantly different from a conventional high pressure discharge. Indeed, the high electric field due to the small gap sustains the discharge by field emission. At low applied voltage (~15 V), only the electrons are generated by field emission, while both electrons and ions are generated as a stable glow discharge at medium applied voltage (~50 V). At still higher applied voltage (~100 V), the number of electrons and ions rapidly multiplies, the electric field reverses, and the discharge changes from a glow to an arc regime. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000346763400006 | Publication Date | 2014-11-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.786; 2014 IF: 3.558 | |||
| Call Number | UA @ lucian @ c:irua:120455 | Serial | 2393 | ||
| Permanent link to this record | |||||
| Author | Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls | Type | A1 Journal article | ||
| Year | 2012 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 14 | Issue | 9 | Pages | 093043 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000309393400001 | Publication Date | 2012-09-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 47 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2012 IF: 4.063 | |||
| Call Number | UA @ lucian @ c:irua:101014 | Serial | 189 | ||
| Permanent link to this record | |||||
| Author | Yusupov, M.; Saraiva, M.; Depla, D.; Bogaerts, A. | ||||
| Title | Sputter deposition of MgxAlyOz thin films in a dual-magnetron device : a multi-species Monte Carlo model | Type | A1 Journal article | ||
| Year | 2012 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 14 | Issue | 7 | Pages | 073043 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A multi-species Monte Carlo (MC) model, combined with an analytical surface model, has been developed in order to investigate the general plasma processes occurring during the sputter deposition of complex oxide films in a dual-magnetron sputter deposition system. The important plasma species, such as electrons, Ar+ ions, fast Ar atoms and sputtered metal atoms (i.e. Mg and Al atoms) are described with the so-called multi-species MC model, whereas the deposition of MgxAlyOz films is treated by an analytical surface model. Targetsubstrate distances for both magnetrons in the dual-magnetron setup are varied for the purpose of growing stoichiometric complex oxide thin films. The metal atoms are sputtered from pure metallic targets, whereas the oxygen flux is only directed toward the substrate and is high enough to obtain fully oxidized thin films but low enough to avoid target poisoning. The calculations correspond to typical experimental conditions applied to grow these complex oxide films. In this paper, some calculation results are shown, such as the densities of various plasma species, their fluxes toward the targets and substrate, the deposition rates, as well as the film stoichiometry. Moreover, some results of the combined model are compared with experimental observations. Note that this is the first complete model, which can be applied for large and complicated magnetron reactor geometries, such as dual-magnetron configurations. With this model, we are able to describe all important plasma species as well as the deposition process. It can also be used to predict film stoichiometries of complex oxide films on the substrate. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000307072500003 | Publication Date | 2012-07-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2012 IF: 4.063 | |||
| Call Number | UA @ lucian @ c:irua:100100 | Serial | 3111 | ||
| Permanent link to this record | |||||
| Author | Yusupov, M.; Bultinck, E.; Depla, D.; Bogaerts, A. | ||||
| Title | Behavior of electrons in a dual-magnetron sputter deposition system : a Monte Carlo model | Type | A1 Journal article | ||
| Year | 2011 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 13 | Issue | Pages | 033018-033018,17 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A Monte Carlo model has been developed for investigating the electron behavior in a dual-magnetron sputter deposition system. To describe the three-dimensional (3D) geometry, different reference frames, i.e. a local and a global coordinate system, were used. In this study, the influence of both closed and mirror magnetic field configurations on the plasma properties is investigated. In the case of a closed magnetic field configuration, the calculated electron trajectories show that if an electron is emitted in (or near) the center of the cathode, where the influence of the magnetic field is low, it is able to travel from one magnetron to the other. On the other hand, when an electron is created at the race track area, it is more or less trapped in the strong magnetic field and cannot easily escape to the second magnetron region. In the case of a mirror magnetic field configuration, irrespective of where the electron is emitted from the cathode, it cannot travel from one magnetron to the other because the magnetic field lines guide the electron to the substrate. Moreover, the electron density and electron impact ionization rate have been calculated and studied in detail for both configurations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000289064600001 | Publication Date | 2011-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 12 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2011 IF: 4.177 | |||
| Call Number | UA @ lucian @ c:irua:87544 | Serial | 224 | ||
| Permanent link to this record | |||||
| Author | Bultinck, E.; Mahieu, S.; Depla, D.; Bogaerts, A. | ||||
| Title | Reactive sputter deposition of TiNx films, simulated with a particle-in-cell/Monte Carlo collisions model | Type | A1 Journal article | ||
| Year | 2009 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 11 | Issue | Pages | 023039,1-023039,24 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The physical processes in an Ar/N2 magnetron discharge used for the reactive sputter deposition of TiNx thin films were simulated with a 2d3v particle-in-cell/Monte Carlo collisions (PIC/MCC) model. Cathode currents and voltages were calculated self-consistently and compared with experiments. Also, ion fractions were calculated and validated with mass spectrometric measurements. With this PIC/MCC model, the influence of N2/Ar gas ratio on the particle densities and fluxes was investigated, taking into account the effect of the poisoned state of the target. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000263744100001 | Publication Date | 2009-02-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 23 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2009 IF: 3.312 | |||
| Call Number | UA @ lucian @ c:irua:73150 | Serial | 2825 | ||
| Permanent link to this record | |||||
| Author | Bultinck, E.; Bogaerts, A. | ||||
| Title | Particle-in-cell/Monte Carlo collisions treatment of an Ar/O2 magnetron discharge used for the reactive sputter deposition of TiOx films | Type | A1 Journal article | ||
| Year | 2009 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
| Volume | 11 | Issue | Pages | 103010-103010,24 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The physical processes in an Ar/O2 magnetron discharge used for the reactive sputter deposition of TiOx thin films were simulated with a 2d3v particle-in-cell/Monte Carlo collisions (PIC/MCC) model. The plasma species taken into account are electrons, Ar+ ions, fast Arf atoms, metastable Arm* atoms, Ti+ ions, Ti atoms, O+ ions, O2+ ions, O− ions and O atoms. This model accounts for plasmatarget interactions, such as secondary electron emission and target sputtering, and the effects of target poisoning. Furthermore, the deposition process is described by an analytical surface model. The influence of the O2/Ar gas ratio on the plasma potential and on the species densities and fluxes is investigated. Among others, it is shown that a higher O2 pressure causes the region of positive plasma potential and the O− density to be more spread, and the latter to decrease. On the other hand, the deposition rates of Ti and O are not much affected by the O2/Ar proportion. Indeed, the predicted stoichiometry of the deposited TiOx film approaches x=2 for nearly all the investigated O2/Ar proportions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000270820900001 | Publication Date | 2009-10-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.786 | Times cited | 24 | Open Access | |
| Notes | Approved | Most recent IF: 3.786; 2009 IF: 3.312 | |||
| Call Number | UA @ lucian @ c:irua:78326 | Serial | 2559 | ||
| Permanent link to this record | |||||
| Author | Albrechts, M.; Tsonev, I.; Bogaerts, A. | ||||
| Title | Investigation of O atom kinetics in O2plasma and its afterglow | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Plasma Sources Science and Technology | Abbreviated Journal | Plasma Sources Sci. Technol. |
| Volume | 33 | Issue | 4 | Pages | 045017 |
| Keywords | A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001209453500001 | Publication Date | 2024-04-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.8 | Times cited | Open Access | ||
| Notes | This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). | Approved | Most recent IF: 3.8; 2024 IF: 3.302 | ||
| Call Number | PLASMANT @ plasmant @c:irua:205920 | Serial | 9125 | ||
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| Author | Heirman, P.; Verloy, R.; Baroen, J.; Privat-Maldonado, A.; Smits, E.; Bogaerts, A. | ||||
| Title | Liquid treatment with a plasma jet surrounded by a gas shield: effect of the treated substrate and gas shield geometry on the plasma effluent conditions | Type | A1 Journal article | ||
| Year | 2024 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J. Phys. D: Appl. Phys. |
| Volume | 57 | Issue | 11 | Pages | 115204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) | ||||
| Abstract | The treatment of a well plate by an atmospheric pressure plasma jet is common for<italic>in vitro</italic>plasma medicine research. Here, reactive species are largely produced through the mixing of the jet effluent with the surrounding atmosphere. This mixing can be influenced not only by the ambient conditions, but also by the geometry of the treated well. To limit this influence and control the atmosphere, a shielding gas is sometimes applied. However, the interplay between the gas shield and the well geometry has not been investigated. In this work, we developed a 2D-axisymmetric computational fluid dynamics model of the kINPen plasma jet, to study the mixing of the jet effluent with the surrounding atmosphere, with and without gas shield. Our computational and experimental results show that the choice of well type can have a significant influence on the effluent conditions, as well as on the effectiveness of the gas shield. Furthermore, the geometry of the shielding gas device can substantially influence the mixing as well. Our results provide a deeper understanding of how the choice of setup geometry can influence the plasma treatment, even when all other operating parameters are unchanged. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001127372200001 | Publication Date | 2024-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fund for Scientific Research Flanders, 1100421N ; | Approved | Most recent IF: 3.4; 2024 IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201999 | Serial | 8977 | ||
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| Author | Smith, G.J.; Diomede, P.; Gibson, A.R.; Doyle, S.J.; Guerra, V.; Kushner, M.J.; Gans, T.; Dedrick, J.P. | ||||
| Title | Low-pressure inductively coupled plasmas in hydrogen : impact of gas heating on the spatial distribution of atomic hydrogen and vibrationally excited states | Type | A1 Journal article | ||
| Year | 2024 | Publication | Plasma sources science and technology | Abbreviated Journal | |
| Volume | 33 | Issue | 2 | Pages | 025002-25020 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Non-equilibrium inductively coupled plasmas (ICPs) operating in hydrogen are of significant interest for applications including large-area materials processing. Increasing control of spatial gas heating, which drives the formation of neutral species density gradients and the rate of gas-temperature-dependent reactions, is critical. In this study, we use 2D fluid-kinetic simulations with the Hybrid Plasma Equipment Model to investigate the spatially resolved production of atomic hydrogen in a low-pressure planar ICP operating in pure hydrogen (10-20 Pa or 0.075-0.15 Torr, 300 W). The reaction set incorporates self-consistent calculation of the spatially resolved gas temperature and 14 vibrationally excited states. We find that the formation of neutral-gas density gradients, which result from spatially non-uniform electrical power deposition at constant pressure, can drive significant variations in the vibrational distribution function and density of atomic hydrogen when gas heating is spatially resolved. This highlights the significance of spatial gas heating on the production of reactive species in relatively high-power-density plasma processing sources. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001154851700001 | Publication Date | 2024-01-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.8 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.8; 2024 IF: 3.302 | |||
| Call Number | UA @ admin @ c:irua:203866 | Serial | 9054 | ||
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