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Author Yusupov, M.; Neyts, E.C.; Verlackt, C.C.; Khalilov, U.; van Duin, A.C.T.; Bogaerts, A. pdf  url
doi  openurl
  Title Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study Type A1 Journal article
  Year 2015 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 12 Issue 12 Pages 162-171  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000350275400005 Publication Date 2014-09-17  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 18 Open Access  
  Notes Approved Most recent IF: 2.846; 2015 IF: 2.453  
  Call Number c:irua:123540 Serial 1589  
Permanent link to this record
 

 
Author Somers, W.; Dubreuil, M.F.; Neyts, E.C.; Vangeneugden, D.; Bogaerts, A. pdf  doi
openurl 
  Title Incorporation of fluorescent dyes in atmospheric pressure plasma coatings for in-line monitoring of coating homogeneity Type A1 Journal article
  Year 2014 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 11 Issue 7 Pages 678-684  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This paper reports on the incorporation of three commercial fluorescent dyes, i.e., rhodamine 6G, fluorescein, and fluorescent brightener 184, in plasma coatings, by utilizing a dielectric barrier discharge (DBD) reactor, and the subsequent monitoring of the coatings homogeneity based on the emitted fluorescent light. The plasma coatings are qualitatively characterized with fluorescence microscopy, UVvis spectroscopy and profilometry for the determination of the coating thickness. The emitted fluorescent light of the coating correlates to the amount of dye per area, and deviations of these factors can hence be observed by monitoring the intensity of this light. This allows monitoring the homogeneity of the plasma coatings in a fast and simple way, without making major adjustments to the process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000340416300007 Publication Date 2014-05-03  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 3 Open Access  
  Notes Approved Most recent IF: 2.846; 2014 IF: 2.453  
  Call Number UA @ lucian @ c:irua:118063 Serial 1598  
Permanent link to this record
 

 
Author Neyts, E.; Bogaerts, A. doi  openurl
  Title Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study Type A1 Journal article
  Year 2006 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 8 Issue 17 Pages 2066-2071  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000236970300011 Publication Date 2006-03-20  
  Series Editor (up) 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; 2006 IF: 2.892  
  Call Number UA @ lucian @ c:irua:57353 Serial 1625  
Permanent link to this record
 

 
Author Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. pdf  doi
openurl 
  Title Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field Type A1 Journal article
  Year 2012 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 134 Issue 2 Pages 1256-1260  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000301084300086 Publication Date 2011-11-30  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited 56 Open Access  
  Notes Approved Most recent IF: 13.858; 2012 IF: 10.677  
  Call Number UA @ lucian @ c:irua:97163 Serial 1673  
Permanent link to this record
 

 
Author Eckert, M.; Neyts, E.; Bogaerts, A. doi  openurl
  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 (up) 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  
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Author Dumpala, S.; Broderick, S.R.; Khalilov, U.; Neyts, E.C.; van Duin, A.C.T.; Provine, J.; Howe, R.T.; Rajan, K. url  doi
openurl 
  Title Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation Type A1 Journal article
  Year 2015 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 106 Issue 106 Pages 011602  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000347976900008 Publication Date 2015-01-06  
  Series Editor (up) 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 3.411 Times cited 19 Open Access  
  Notes Approved Most recent IF: 3.411; 2015 IF: 3.302  
  Call Number c:irua:122300 Serial 1679  
Permanent link to this record
 

 
Author Van der Paal, J.; Aernouts, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. pdf  doi
openurl 
  Title Interaction of O and OH radicals with a simple model system for lipids in the skin barrier : a reactive molecular dynamics investigation for plasma medicine Type A1 Journal article
  Year 2013 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 46 Issue 39 Pages 395201  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma medicine has been claimed to provide a novel route to heal wounds and regenerate skin, although very little is currently known about the elementary processes taking place. We carried out a series of ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of O and OH radicals with lipids, more specifically with α-linolenic acid as a model for the free fatty acids present in the upper skin layer. Our calculations predict that the O and OH radicals most typically abstract a H atom from the fatty acids, which can lead to the formation of a conjugated double bond, but also to the incorporation of alcohol or aldehyde groups, thereby increasing the hydrophilic character of the fatty acids and changing the general lipid composition of the skin. Within the limitations of the investigated model, no formation of possibly toxic products was observed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000324810400007 Publication Date 2013-09-11  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 36 Open Access  
  Notes Approved Most recent IF: 2.588; 2013 IF: 2.521  
  Call Number UA @ lucian @ c:irua:109904 Serial 1684  
Permanent link to this record
 

 
Author Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. pdf  doi
openurl 
  Title Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure Type A1 Journal article
  Year 2014 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ  
  Volume 154 Issue Pages 1-8  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 4001600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the CH bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000335098800001 Publication Date 2014-02-06  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0926-3373; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.446 Times cited 23 Open Access  
  Notes Approved Most recent IF: 9.446; 2014 IF: 7.435  
  Call Number UA @ lucian @ c:irua:114607 Serial 1686  
Permanent link to this record
 

 
Author Neyts, E.C.; Bogaerts, A. doi  openurl
  Title Ion irradiation for improved graphene network formation in carbon nanotube growth Type A1 Journal article
  Year 2014 Publication Carbon Abbreviated Journal Carbon  
  Volume 77 Issue Pages 790-795  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Oxford Editor  
  Language Wos 000340689400083 Publication Date 2014-06-11  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.337 Times cited 7 Open Access  
  Notes Approved Most recent IF: 6.337; 2014 IF: 6.196  
  Call Number UA @ lucian @ c:irua:118062 Serial 1745  
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Author Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T. pdf  url
doi  openurl
  Title Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 11903-11908  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000355495600072 Publication Date 2015-05-06  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 3 Open Access  
  Notes Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:125928 Serial 1760  
Permanent link to this record
 

 
Author Neyts, E.; Bogaerts, A.; de Meyer, M.; van Gils, S. doi  openurl
  Title Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films Type A1 Journal article
  Year 2007 Publication Surface and coatings technology Abbreviated Journal Surf Coat Tech  
  Volume 201 Issue 22/23 Pages 8838-8841  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000249340400008 Publication Date 2007-05-02  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0257-8972; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.589 Times cited 5 Open Access  
  Notes Approved Most recent IF: 2.589; 2007 IF: 1.678  
  Call Number UA @ lucian @ c:irua:64790 Serial 1859  
Permanent link to this record
 

 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C. doi  openurl
  Title Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors Type A1 Journal article
  Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 6 Issue 15 Pages 9206-9214  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Controlling and steering the growth of single walled carbon nanotubes is often believed to require controlling of the nucleation stage. Yet, little is known about the microscopic mechanisms governing the nucleation from hydrocarbon molecules. Specifically, we address here the dehydrogenation of hydrocarbon molecules and the formation of all-carbon graphitic islands on metallic nanoclusters from hydrocarbon molecules under conditions typical for carbon nanotube growth. Employing reactive molecular dynamics simulations, we demonstrate for the first time that the formation of a graphitic network occurs through the intermediate formation of vertically oriented, not fully dehydrogenated graphitic islands. Upon dehydrogenation of these vertical graphenes, the islands curve over the surface, thereby forming a carbon network covering the nanoparticle. The results indicate that controlling the extent of dehydrogenation offers an additional parameter to control the nucleation of carbon nanotubes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000339861500103 Publication Date 2014-05-27  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 21 Open Access  
  Notes Approved Most recent IF: 7.367; 2014 IF: 7.394  
  Call Number UA @ lucian @ c:irua:117950 Serial 2027  
Permanent link to this record
 

 
Author Eckert, M.; Neyts, E.; Bogaerts, A. pdf  doi
openurl 
  Title Modeling adatom surface processes during crystal growth: a new implementation of the Metropolis Monte Carlo algorithm Type A1 Journal article
  Year 2009 Publication CrystEngComm Abbreviated Journal Crystengcomm  
  Volume 11 Issue 8 Pages 1597-1608  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, a new implementation of the Metropolis Monte Carlo (MMC) algorithm is presented. When combining the MMC model with a molecular dynamics (MD) code, crystal growth by plasma-enhanced chemical vapor deposition can be simulated. As the MD part simulates impacts of growth species onto the surface on a time scale of picoseconds, the MMC algorithm simulates the slower adatom surface processes. The implementation includes a criterion for the selection of atoms that are allowed to be displaced during the simulation, and a criterion of after how many MMC cycles the simulation is stopped. We performed combined MD-MMC simulations for hydrocarbon species that are important for the growth of ultrananocrystalline diamond (UNCD) films at partially hydrogenated diamond surfaces, since this implementation is part of a study of the growth mechanisms of (ultra)nanocrystalline diamond films. Exemplary for adatom arrangements during the growth of UNCD, the adatom surface behavior of C and C2H2 at diamond (111)1 × 1, C and C4H2 at diamond (111)1 × 1 and C3 at diamond (100)2 × 1 has been investigated. For all cases, the diamond crystal structure is pursued under the influence of MMC simulation. Additional longer time-scale MD simulations put forward very similar structures, verifying the MMC algorithm. Nevertheless, the MMC simulation time is typically one order of magnitude shorter than the MD simulation time.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000268184300021 Publication Date 2009-04-07  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1466-8033; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.474 Times cited 15 Open Access  
  Notes Approved Most recent IF: 3.474; 2009 IF: 4.183  
  Call Number UA @ lucian @ c:irua:77374 Serial 2106  
Permanent link to this record
 

 
Author Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A. isbn  openurl
  Title Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials Type H1 Book chapter
  Year 2012 Publication Abbreviated Journal  
  Volume Issue Pages 245-290  
  Keywords H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher CRC Press Place of Publication Boca Raton, Fla Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN 978-1-4398-6676-4 Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:107843 Serial 2109  
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Author Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E. url  doi
openurl 
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000312261700011 Publication Date 2012-11-26  
  Series Editor (up) Series Title Abbreviated Series Title  
  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 Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S. pdf  doi
openurl 
  Title Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas Type A1 Journal article
  Year 2010 Publication Pure and applied chemistry Abbreviated Journal Pure Appl Chem  
  Volume 82 Issue 6 Pages 1283-1299  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000279063900010 Publication Date 2010-04-21  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1365-3075;0033-4545; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.626 Times cited 13 Open Access  
  Notes Approved Most recent IF: 2.626; 2010 IF: 2.134  
  Call Number UA @ lucian @ c:irua:82108 Serial 2134  
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Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. doi  openurl
  Title Modeling PECVD growth of nanostructured carbon materials Type A1 Journal article
  Year 2009 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us  
  Volume 13 Issue 3/4 Pages 399-412  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000274202300012 Publication Date 2010-02-01  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1093-3611; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:80991 Serial 2138  
Permanent link to this record
 

 
Author Neyts, E.C.; Bogaerts, A. doi  openurl
  Title Modeling the growth of SWNTs and graphene on the atomic scale Type A1 Journal article
  Year 2012 Publication ECS transactions Abbreviated Journal  
  Volume 45 Issue 4 Pages 73-78  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The possibility of application of nanomaterials is determined by our ability to control the properties of the materials, which are ultimately determined by their structure and hence their growth processes. We employ hybrid molecular dynamics / Monte Carlo (MD/MC) simulations to explore the growth of SWNTs and graphene on nickel as a catalyst, with the specific goal of unraveling the growth mechanisms. While the general observations are in agreement with the literature, we find a number of interesting phenomena to be operative which are crucial for the growth, and which are not accessible by MD simulations alone due to the associated time scale. Specifically, we observe metal mediated healing and restructuring processes to take place, reorganizing the carbon network during the initial nucleation step. In the case of carbon nanotube growth, this leads to the growth of tubes with a determinable chirality. In the case of graphene formation, we find that graphene is only formed at temperatures above 700 K. These results are of importance for understanding the growth mechanisms of these carbon nanomaterials on the fundamental level.  
  Address  
  Corporate Author Thesis  
  Publisher Electrochemical Society Place of Publication Pennington Editor  
  Language Wos 000316890000008 Publication Date 2012-04-27  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1938-6737;1938-5862; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 2 Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:108535 Serial 2144  
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Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M. doi  openurl
  Title Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC Type A1 Journal article
  Year 2005 Publication Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms Abbreviated Journal Nucl Instrum Meth B  
  Volume 228 Issue Pages 315-318  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000226669800052 Publication Date 2004-12-06  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0168-583X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.109 Times cited 19 Open Access  
  Notes Approved Most recent IF: 1.109; 2005 IF: 1.181  
  Call Number UA @ lucian @ c:irua:49873 Serial 2172  
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Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M. doi  openurl
  Title Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species Type A1 Journal article
  Year 2004 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater  
  Volume 13 Issue Pages 1873-1881  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000223883400021 Publication Date 2004-07-30  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.561 Times cited 53 Open Access  
  Notes Approved Most recent IF: 2.561; 2004 IF: 1.670  
  Call Number UA @ lucian @ c:irua:48276 Serial 2173  
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Author Brault, P.; Neyts, E.C. pdf  url
doi  openurl
  Title Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering Type A1 Journal article
  Year 2015 Publication Catalysis today Abbreviated Journal Catal Today  
  Volume 256 Issue 256 Pages 3-12  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000360085300002 Publication Date 2015-02-28  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.636 Times cited 18 Open Access  
  Notes Approved Most recent IF: 4.636; 2015 IF: 3.893  
  Call Number c:irua:127408 Serial 2174  
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Author Gou, F.; Neyts, E.; Eckert, M.; Tinck, S.; Bogaerts, A. doi  openurl
  Title Molecular dynamics simulations of Cl+ etching on a Si(100) surface Type A1 Journal article
  Year 2010 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 107 Issue 11 Pages 113305,1-113305,6  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics simulations using improved TersoffBrenner potential parameters were performed to investigate Cl+ etching of a {2×1} reconstructed Si(100) surface. Steady-state Si etching accompanying the Cl coverage of the surface is observed. Furthermore, a steady-state chlorinated reaction layer is formed. The thickness of this reaction layer is found to increase with increasing energy. The stoichiometry of SiClx species in the reaction layer is found to be SiCl:SiCl2:SiCl3 = 1.0:0.14:0.008 at 50 eV. These results are in excellent agreement with available experimental data. While elemental Si products are created by physical sputtering, most SiClx (0<x<4) etch products are produced by chemical-enhanced physical sputtering.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000278907100018 Publication Date 2010-06-04  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 15 Open Access  
  Notes Approved Most recent IF: 2.068; 2010 IF: 2.079  
  Call Number UA @ lucian @ c:irua:82663 Serial 2175  
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Author Neyts, E.; Eckert, M.; Bogaerts, A. doi  openurl
  Title Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar+ ion kinetic energy Type A1 Journal article
  Year 2007 Publication Chemical vapor deposition Abbreviated Journal Chem Vapor Depos  
  Volume 13 Issue 6/7 Pages 312-318  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000248381800007 Publication Date 2007-07-10  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.333 Times cited 14 Open Access  
  Notes Approved Most recent IF: 1.333; 2007 IF: 1.936  
  Call Number UA @ lucian @ c:irua:64532 Serial 2176  
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Author Eckert, M.; Neyts, E.; Bogaerts, A. doi  openurl
  Title Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films Type A1 Journal article
  Year 2008 Publication Chemical vapor deposition Abbreviated Journal Chem Vapor Depos  
  Volume 14 Issue 7/8 Pages 213-223  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000259302700008 Publication Date 2008-08-18  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.333 Times cited 25 Open Access  
  Notes Approved Most recent IF: 1.333; 2008 IF: 1.483  
  Call Number UA @ lucian @ c:irua:70001 Serial 2177  
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Author Liu, Y.H.; Neyts, E.; Bogaerts, A. doi  openurl
  Title Monte Carlo method for simulations of adsorbed atom diffusion on a surface Type A1 Journal article
  Year 2006 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater  
  Volume 15 Issue 10 Pages 1629-1635  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000241224000021 Publication Date 2006-03-01  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.561 Times cited 5 Open Access  
  Notes Approved Most recent IF: 2.561; 2006 IF: 1.935  
  Call Number UA @ lucian @ c:irua:59633 Serial 2196  
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Author Neyts, E.C.; Ostrikov, K.(K.) pdf  url
doi  openurl
  Title Nanoscale thermodynamic aspects of plasma catalysis Type A1 Journal article
  Year 2015 Publication Catalysis today Abbreviated Journal Catal Today  
  Volume 256 Issue 256 Pages 23-28  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis continues to gain increasing scientific interest, both in established fields like toxic waste abatement and emerging fields like greenhouse gas conversion into value-added chemicals. Attention is typically focused on the obtained conversion process selectivity, rates and energy efficiency. Much less attention is usually paid to the underlying mechanistic aspects of the processes that occur. In this contribution, we critically examine a number of fundamentally important nanoscale thermodynamic aspects of plasma catalysis, which are very relevant to these processes but so far have been overlooked or insufficiently covered in the plasma catalysis literature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000360085300004 Publication Date 2015-03-25  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0920-5861; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.636 Times cited 14 Open Access  
  Notes Approved Most recent IF: 4.636; 2015 IF: 3.893  
  Call Number c:irua:127409 Serial 2274  
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Author Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. pdf  doi
openurl 
  Title New mechanism for oxidation of native silicon oxide Type A1 Journal article
  Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 117 Issue 19 Pages 9819-9825  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000319649100032 Publication Date 2013-04-23  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 24 Open Access  
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835  
  Call Number UA @ lucian @ c:irua:107989 Serial 2321  
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Author Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Herrebout, D.; Kolev, I.; Madani, M.; Neyts, E. doi  openurl
  Title Numerical modeling for a better understanding of gas discharge plasmas Type A1 Journal article
  Year 2005 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us  
  Volume 9 Issue 3 Pages 321-344  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000231634100001 Publication Date 2005-10-07  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1093-3611; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 1 Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:55832 Serial 2398  
Permanent link to this record
 

 
Author Neyts, E.; Eckert, M.; Mao, M.; Bogaerts, A. doi  openurl
  Title Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films Type A1 Journal article
  Year 2009 Publication Plasma physics and controlled fusion Abbreviated Journal Plasma Phys Contr F  
  Volume 51 Issue Pages 124034,1-124034,8  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This paper outlines two different numerical simulation approaches, carried out by our group, used for describing hydrocarbon plasmas in their applications for either nanoparticle formation in the plasma or the growth of nanostructured thin films, such as nanocrystalline diamond (NCD). A plasma model based on the fluid approach is utilized to study the initial mechanisms giving rise to nanoparticle formation in an acetylene plasma. The growth of NCD is investigated by molecular dynamics simulations, describing the interaction of the hydrocarbon species with a substrate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Oxford Editor  
  Language Wos 000271940800045 Publication Date 2009-11-12  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0741-3335;1361-6587; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.392 Times cited 2 Open Access  
  Notes Approved Most recent IF: 2.392; 2009 IF: 2.409  
  Call Number UA @ lucian @ c:irua:79132 Serial 2405  
Permanent link to this record
 

 
Author Neyts, E.C.; Bogaerts, A. openurl 
  Title Numerical study of the size-dependent melting mechanisms of nickel nanoclusters Type A1 Journal article
  Year 2009 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 113 Issue 7 Pages 2771-2776  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor (up) Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access  
  Notes Approved Most recent IF: 4.536; 2009 IF: 4.224  
  Call Number UA @ lucian @ c:irua:76495 Serial 2410  
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