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Author Eckert, M.; Neyts, E.; Bogaerts, A.
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 Series Title Abbreviated Series Title
Series Volume (down) 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 Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A.
Title Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge Type A1 Journal article
Year 2015 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 35 Issue 35 Pages 217-230
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000347285800014 Publication Date 2014-09-10
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0272-4324;1572-8986; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.355 Times cited 9 Open Access
Notes Approved Most recent IF: 2.355; 2015 IF: 2.056
Call Number c:irua:118882 Serial 2108
Permanent link to this record
 
 
Author Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A.
Title Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials Type H1 Book chapter
Year 2012 Publication Abbreviated Journal
Volume Issue Pages 245-290
Keywords H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher CRC Press Place of Publication Boca Raton, Fla Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (down) 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
Permanent link to this record
 
 
Author Herrebout, D.; Bogaerts, A.; Yan, M.; Gijbels, R.; Goedheer, W.; Vanhulsel, A.
Title Modeling of a capacitively coupled radio-frequency methane plasma: comparison between a one-dimensional and a two-dimensional fluid model Type A1 Journal article
Year 2002 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 92 Issue 5 Pages 2290-2295
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000177548500011 Publication Date 2002-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume (down) 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; 2002 IF: 2.281
Call Number UA @ lucian @ c:irua:40188 Serial 2113
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 (down) 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 Ariskin, D.A.; Schweigert, I.V.; Alexandrov, A.L.; Bogaerts, A.; Peeters, F.M.
Title Modeling of chemical processes in the low pressure capacitive radio frequency discharges in a mixture of Ar/C2H2 Type A1 Journal article
Year 2009 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 105 Issue 6 Pages 063305,1-063305,9
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We study the properties of a capacitive 13.56 MHz discharge with a mixture of Ar/C<sub>2</sub>H<sub>2</sub> taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ion transports and plasmochemical processes. A significant change in plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000264774000059 Publication Date 2009-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 21 Open Access
Notes Approved Most recent IF: 2.068; 2009 IF: 2.072
Call Number UA @ lucian @ c:irua:74496 Serial 2121
Permanent link to this record
 
 
Author Bogaerts, A.; de Bleecker, K.; Kolev, I.; Madani, M.
Title Modeling of gas discharge plasmas: What can we learn from it? Type A1 Journal article
Year 2005 Publication Surface and coatings technology Abbreviated Journal Surf Coat Tech
Volume 200 Issue Pages 62-67
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 000232327800014 Publication Date 2005-03-22
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0257-8972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.589 Times cited 11 Open Access
Notes Approved Most recent IF: 2.589; 2005 IF: 1.646
Call Number UA @ lucian @ c:irua:53629 Serial 2122
Permanent link to this record
 
 
Author Bogaerts, A.; Yan, M.; Gijbels, R.; Goedheer, W.
Title Modeling of ionization of argon in an analytical capacitively coupled radio-frequency glow discharge Type A1 Journal article
Year 1999 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 86 Issue 6 Pages 2990-3001
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000082232400010 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 18 Open Access
Notes Approved Most recent IF: 2.068; 1999 IF: 2.275
Call Number UA @ lucian @ c:irua:28320 Serial 2127
Permanent link to this record
 
 
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.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000312261700011 Publication Date 2012-11-26
Series Editor Series Title Abbreviated Series Title
Series Volume (down) 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
Permanent link to this record
 
 
Author Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S.
Title Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas Type A1 Journal article
Year 2010 Publication Pure and applied chemistry Abbreviated Journal Pure Appl Chem
Volume 82 Issue 6 Pages 1283-1299
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000279063900010 Publication Date 2010-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1365-3075;0033-4545; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.626 Times cited 13 Open Access
Notes Approved Most recent IF: 2.626; 2010 IF: 2.134
Call Number UA @ lucian @ c:irua:82108 Serial 2134
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Modeling PECVD growth of nanostructured carbon materials Type A1 Journal article
Year 2009 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us
Volume 13 Issue 3/4 Pages 399-412
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000274202300012 Publication Date 2010-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume (down) 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 Martens, T.; Bogaerts, A.; Brok, W.J.M.; van der Mullen, J.J.A.M.
Title Modeling study on the influence of the pressure on a dielectric barrier discharge microplasma Type A1 Journal article
Year 2007 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 22 Issue 9 Pages 1003-1042
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000248917300013 Publication Date 2007-06-22
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0267-9477;1364-5544; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.379 Times cited 17 Open Access
Notes Approved Most recent IF: 3.379; 2007 IF: 3.269
Call Number UA @ lucian @ c:irua:64791 Serial 2140
Permanent link to this record
 
 
Author O'Regan, T.P.; Hurley, P.K.; Sorée, B.; Fischetti, M.V.
Title Modeling the capacitance-voltage response of In0.53Ga0.47As metal-oxide-semiconductor structures : charge quantization and nonparabolic corrections Type A1 Journal article
Year 2010 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 96 Issue 21 Pages 213514,1-213514,3
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract The capacitance-voltage (C-V) characteristic is calculated for p-type In<sub>0.53</sub>Ga<sub>0.47</sub>As metal-oxide-semiconductor (MOS) structures based on a self-consistent PoissonSchrödinger solution. For strong inversion, charge quantization leads to occupation of the satellite valleys which appears as a sharp increase in the capacitance toward the oxide capacitance. The results indicate that the charge quantization, even in the absence of interface defects (D<sub>it</sub>), is a contributing factor to the experimental observation of an almost symmetric C-V response for In<sub>0.53</sub>Ga<sub>0.47</sub>As MOS structures. In addition, nonparabolic corrections are shown to enhance the depopulation of the Γ valley, shifting the capacitance increase to lower inversion charge densities.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000278183200090 Publication Date 2010-05-28
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 26 Open Access
Notes Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:89509 Serial 2143
Permanent link to this record
 
 
Author Madani, M.; Bogaerts, A.; Gijbels, R.; Vangeneugden, D.
Title Modelling of a dielectric barrier glow discharge at atmospheric pressure in nitrogen Type P3 Proceeding
Year 2002 Publication Abbreviated Journal
Volume Issue Pages 130-133
Keywords P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:82299 Serial 2150
Permanent link to this record
 
 
Author Napierala, C.; Lepoittevin, C.; Edely, M.; Sauques, L.; Giovanelli, F.; Laffez, P.; Van Tendeloo, G.
Title Moderate pressure synthesis of rare earth nickelate with metal-insulator transition using polymeric precursors Type A1 Journal article
Year 2010 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 183 Issue 7 Pages 1663-1669
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Rare earth nickelates exhibit a reversible metalsemiconductor phase transition that is, in the infrared range, responsible for a thermo-optical contrast. The state of the art synthesis of these compounds usually requires high oxygen pressure to stabilize Ni in the oxidation state 3+. In this work, using polymeric precursor associated with moderate pressure annealing, we show that it is possible to obtain fully oxidized rare earth nickelate with metalinsulator transition. Using thermogravimetric analysis, X-ray diffraction and transmission electronic microscopy we compare different samples synthesized at different oxygen pressures and demonstrate their structural similarity. Thermo-optical properties were measured, in the infrared range, using reflectance measurements and confirmed the metalinsulator transition at 60 °C in both samples.TEM observations lead to the conclusion that the structure commonly obtained at 175 bar is perfectly observed in the 20 bar sample without major structural defects. The two samples exhibit a thermochromic behavior and thermo-optical properties of the two samples are equivalent.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000279711200028 Publication Date 2010-05-08
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 3 Open Access
Notes Approved Most recent IF: 2.299; 2010 IF: 2.261
Call Number UA @ lucian @ c:irua:83679 Serial 2156
Permanent link to this record
 
 
Author de Keyser, A.; Bogaerts, R.; van Bockstal, L.; Herlach, F.; Karavolas, V.C.; Peeters, F.M.; van de Graaf, W.; Borghs, G.
Title Modification of the 2D electronic properties in Si-δ-doped InSb due to surface effects Type P3 Proceeding
Year 1997 Publication Abbreviated Journal
Volume Issue Pages 383-386
Keywords P3 Proceeding; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher World Scientific Place of Publication Singapore Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:19303 Serial 2158
Permanent link to this record
 
 
Author Chen, J.H.; van Dyck, D.; op de Beeck, M.; Broeckx, J.; van Landuyt, J.
Title Modification of the multislice method for calculating coherent STEM images Type A1 Journal article
Year 1995 Publication Physica status solidi: A: applied research Abbreviated Journal
Volume 150 Issue Pages 13-22
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos A1995RQ21500002 Publication Date 2007-01-12
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0031-8965;1521-396X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 5 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:13292 Serial 2159
Permanent link to this record
 
 
Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
Title Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga1-xInxAs/GaAs quantum wells Type A1 Journal article
Year 2009 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 105 Issue 8 Pages 084310,1-084310,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000268064700149 Publication Date 2009-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record
Impact Factor 2.068 Times cited Open Access
Notes Fwo G.0425.05; Esteem 026019 Approved Most recent IF: 2.068; 2009 IF: 2.072
Call Number UA @ lucian @ c:irua:78282 Serial 2160
Permanent link to this record
 
 
Author Filippousi, M.; Siafaka, P.I.; Amanatiadou, E.P.; Nanaki, S.G.; Nerantzaki, M.; Bikiaris, D.N.; Vizirianakis, I.S.; Van Tendeloo, G.
Title Modified chitosan coated mesoporous strontium hydroxyapatite nanorods as drug carriers Type A1 Journal article
Year 2015 Publication Journal of materials chemistry B : materials for biology and medicine Abbreviated Journal J Mater Chem B
Volume 3 Issue 3 Pages 5991-6000
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Mesoporous strontium hydroxyapatite (SrHAp) nanorods (NRs) have been successfully synthesized using a simple and efficient chemical route, i.e. the hydrothermal method. Structural and morphological characterization of the as-synthesized SrHAp NRs have been performed by transmission electron microscopy (TEM) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). TEM and HAADF-STEM measurements of the NRs reveal the coexistence of longer and shorter particles with the length ranging from 50 nm to 400 nm and a diameter of about 20-40 nm. Electron tomography measurements of the NRs allow us to better visualize the mesopores and their facets. Two model drugs, hydrophobic risperidone and hydrophilic pramipexole, were loaded into the SrHAp NRs. These nanorods were coated using a modified chitosan (CS) with poly(2-hydroxyethyl methacrylate) (PHEMA), in order to encapsulate the drug-loaded SrHAp nanoparticles and reduce the cytotoxicity of the loaded materials. The drug release from neat and encapsulated SrHAp NRs mainly depends on the drug hydrophilicity. Importantly, although neat SrHAp nanorods exhibit some cytotoxicity against Caco-2 cells, the Cs-g-PHEMA-SrHAp drug-loaded nanorods show an acceptable cytocompatibility.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000358065100009 Publication Date 2015-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 2050-750X;2050-7518; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.543 Times cited 24 Open Access
Notes Approved Most recent IF: 4.543; 2015 IF: 4.726
Call Number c:irua:127131 Serial 2161
Permanent link to this record
 
 
Author Chen, Z.; Yu, M.Y.; Luo, H.
Title Molecular dynamics simulation of dust clusters in plasmas Type A1 Journal article
Year 2005 Publication Physica scripta Abbreviated Journal Phys Scripta
Volume 71 Issue 6 Pages 638-643
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Finite and infinite three-dimensional dust systems and their configurational and transport properties are investigated by Molecular Dynamics simulation. The model dust-dust interaction potential includes an attraction part. Spherical dust clusters or balls are found and their structural and transport properties studied. Qualitatively, the cluster structure agrees well with recent experimental results.
Address
Corporate Author Thesis
Publisher Place of Publication Stockholm Editor
Language Wos 000230087300010 Publication Date 2006-01-14
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0031-8949;1402-4896; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.28 Times cited 13 Open Access
Notes Approved Most recent IF: 1.28; 2005 IF: 1.240
Call Number UA @ lucian @ c:irua:95096 Serial 2169
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M.
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 Series Title Abbreviated Series Title
Series Volume (down) 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
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M.
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 Series Title Abbreviated Series Title
Series Volume (down) 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 Gou, F.; Neyts, E.; Eckert, M.; Tinck, S.; Bogaerts, A.
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 Series Title Abbreviated Series Title
Series Volume (down) 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.
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 Series Title Abbreviated Series Title
Series Volume (down) 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.
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 Series Title Abbreviated Series Title
Series Volume (down) 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 Verheyen, E.; Jo, C.; Kurttepeli, M.; Vanbutsele, G.; Gobechiya, E.; Korányi, T.I.; Bals, S.; Van Tendeloo, G.; Ryoo, R.; Kirschhock, C.E.A.; Martens, J.A.;
Title Molecular shape-selectivity of MFI zeolite nanosheets in n-decane isomerization and hydrocracking Type A1 Journal article
Year 2013 Publication Journal of catalysis Abbreviated Journal J Catal
Volume 300 Issue Pages 70-80
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract MFI zeolite nanosheets with thickness of 2 and 8 nm were synthesized, transformed into bifunctional catalysts by loading with platinum and tested in n-decane isomerization and hydrocracking. Detailed analysis of skeletal isomers and hydrocracked products revealed that the MFI nanosheets display transition-state shape-selectivity similar to bulk MFI zeolite crystals. The suppressed formation of bulky skeletal isomers and C5 cracking products are observed both in the nanosheets and the bulk crystals grown in three dimensions. This is typical for restricted transition-state shape-selectivity, characteristic for the MFI type pores. It is a first clear example of transition-state shape-selectivity inside a zeolitic nanosheet. Owing to the short diffusion path across the sheets, expression of diffusion-based discrimination of reaction products in the MFI nanosheets was limited. The 2-methylnonane formation among monobranched C10 isomers and 2,7-dimethyloctane among dibranched C10 isomers, which in MFI zeolite are favored by product diffusion, was much less favored on the nanosheets compared to the reference bulk ZSM-5 material.
Address
Corporate Author Thesis
Publisher Place of Publication San Diego, Calif. Editor
Language Wos 000317558000009 Publication Date 2013-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0021-9517; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.844 Times cited 121 Open Access
Notes Methusalem; IAP; Countatoms Approved Most recent IF: 6.844; 2013 IF: 6.073
Call Number UA @ lucian @ c:irua:106186 Serial 2181
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Author de Clippel, F.; Harkiolakis, A.; Ke, X.; Vosch, T.; Van Tendeloo, G.; Baron, G.V.; Jacobs, P.A.; Denayer, J.F.M.; Sels, B.F.
Title Molecular sieve properties of mesoporous silica with intraporous nanocarbon Type A1 Journal article
Year 2010 Publication Chemical communications Abbreviated Journal Chem Commun
Volume 46 Issue 6 Pages 928-930
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Biporous carbonsilica materials (CSM) with molecular sieve properties and high sorption capacity were developed by synthesizing nano-sized carbon crystallites in the mesopores of Al-MCM-41.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000274070800024 Publication Date 2009-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1359-7345;1364-548X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.319 Times cited 21 Open Access
Notes Fwo; Iap Approved Most recent IF: 6.319; 2010 IF: 5.787
Call Number UA @ lucian @ c:irua:80994 Serial 2182
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Author Munarin, F.F.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
Title Molecular states of two vertically coupled systems of classical charged particles confined by a Coulomb potential Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 76 Issue Pages 035336,1-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000248500800111 Publication Date 2007-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume (down) 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 3 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:69657 Serial 2184
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Author Partoens, B.; Peeters, F.M.
Title Molecule-type phases and Hund's rule in vertically coupled quantum dots Type A1 Journal article
Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 84 Issue Pages 4433-4436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000086941600045 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 99 Open Access
Notes Approved Most recent IF: 8.462; 2000 IF: 6.462
Call Number UA @ lucian @ c:irua:28519 Serial 2188
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Author Goris, B.; Polavarapu, L.; Bals, S.; Van Tendeloo, G.; Liz-Marzán, L.M.
Title Monitoring galvanic replacement through three-dimensional morphological and chemical mapping Type A1 Journal article
Year 2014 Publication Nano letters Abbreviated Journal Nano Lett
Volume 14 Issue 6 Pages 3220-3226
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Galvanic replacement reactions on metal nanoparticles are often used for the preparation of hollow nanostructures with tunable porosity and chemical composition, leading to tailored optical and catalytic properties. However, the precise interplay between the three-dimensional (3D) morphology and chemical composition of nanostructures during galvanic replacement is not always well understood as the 3D chemical imaging of nanoscale materials is still challenging. It is especially far from straightforward to obtain detailed information from the inside of hollow nanostructures using electron microscopy techniques such as SEM or TEM. We demonstrate here that a combination of state-of-the-art EDX mapping with electron tomography results in the unambiguous determination of both morphology transformation and elemental composition of nanostructures in 3D, during galvanic replacement of Ag nanocubes. This work provides direct and unambiguous experimental evidence toward understanding the galvanic replacement reaction. In addition, the powerful approach presented here can be applied to a wide range of nanoscale transformation processes, which will undoubtedly guide the development of novel nanostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Washington Editor
Language Wos 000337337100038 Publication Date 2014-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume (down) Series Issue Edition
ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 120 Open Access OpenAccess
Notes 267867 Plasmaquo; 246791 Countatoms; 335078 Colouratom; 262348 Esmi; Fwo; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 12.712; 2014 IF: 13.592
Call Number UA @ lucian @ c:irua:116954 Serial 2189
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