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Author Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 39 Pages 20958-20965
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000309375700040 Publication Date 2012-09-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 37 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:101522 Serial 2640
Permanent link to this record
 
 
Author Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C.
Title How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations Type A1 Journal article
Year 2015 Publication Biointerphases Abbreviated Journal Biointerphases
Volume 10 Issue 10 Pages 029501
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000357195600019 Publication Date 2014-12-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1934-8630;1559-4106; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.603 Times cited 10 Open Access
Notes Approved Most recent IF: 2.603; 2015 IF: 3.374
Call Number c:irua:121371 Serial 1492
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Author Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A.
Title Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations Type A1 Journal article
Year 2010 Publication ACS nano Abbreviated Journal Acs Nano
Volume 4 Issue 11 Pages 6665-6672
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000284438000043 Publication Date 2010-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 129 Open Access
Notes Approved Most recent IF: 13.942; 2010 IF: 9.865
Call Number UA @ lucian @ c:irua:84759 Serial 294
Permanent link to this record
 
 
Author Neyts, E.C.; Bogaerts, A.
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.
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Corporate Author Thesis
Publisher Electrochemical Society Place of Publication Pennington Editor
Language Wos 000316890000008 Publication Date 2012-04-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 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
Permanent link to this record
 
 
Author Gogoi, A.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Arresting aqueous swelling of layered graphene-oxide membranes with H3O+ and OH- ions Type A1 Journal article
Year 2022 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter
Volume 14 Issue 30 Pages 34946-34954
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000835946500001 Publication Date 2022-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.5 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 9.5
Call Number UA @ admin @ c:irua:189467 Serial 7127
Permanent link to this record
 
 
Author Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.
Title Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition Type A3 Journal article
Year 2009 Publication Materials Research Society symposium proceedings Abbreviated Journal
Volume Issue 1203 Pages
Keywords A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data.
Address
Corporate Author Thesis
Publisher Place of Publication Wuhan Editor
Language Wos Publication Date 2010-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1946-4274; ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:81646 Serial 327
Permanent link to this record
 
 
Author Bal, K.M.; Bogaerts, A.; Neyts, E.C.
Title Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume 11 Issue 2 Pages 401-406
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000508473400008 Publication Date 2020-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited Open Access
Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number PLASMANT @ plasmant @c:irua:165587 Serial 5442
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Author Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
Title Clogging and unclogging of hydrocarbon-contaminated nanochannels Type A1 Journal article
Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 13 Issue 49 Pages 11454-11463
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000893147700001 Publication Date 2022-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.7
Call Number UA @ admin @ c:irua:192815 Serial 7263
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C.
Title How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching Type A1 Journal article
Year 2017 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 9 Issue 9 Pages 1653-1661
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395422800036 Publication Date 2016-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 6 Open Access OpenAccess
Notes U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations. Approved Most recent IF: 7.367
Call Number PLASMANT @ plasmant @ c:irua:140091 Serial 4417
Permanent link to this record
 
 
Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
Title Indentation of graphene nano-bubbles Type A1 Journal article
Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 14 Issue 15 Pages 5876-5883
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000776763000001 Publication Date 2022-03-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 6.7
Call Number UA @ admin @ c:irua:187924 Serial 7171
Permanent link to this record
 
 
Author Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C.
Title Atomistic modelling of CVD synthesis of carbon nanotubes and graphene Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 15 Pages 6662-6676
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000321675600003 Publication Date 2013-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 52 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:109231 Serial 200
Permanent link to this record
 
 
Author Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
Title Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 16 Pages 7250-7255
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000322315600019 Publication Date 2013-04-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 25 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:109249 Serial 1264
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
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 Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 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 Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
Title Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires Type A1 Journal article
Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 5 Issue 2 Pages 719-725
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000313426200036 Publication Date 2012-11-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 17 Open Access
Notes Approved Most recent IF: 7.367; 2013 IF: 6.739
Call Number UA @ lucian @ c:irua:102584 Serial 2824
Permanent link to this record
 
 
Author Engelmann, Y.; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue Pages 11981-11987
Keywords A1 Journal article; PLASMANT
Abstract Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number UA @ lucian @ c:irua:119408 Serial 3636
Permanent link to this record
 
 
Author Engelmann; Bogaerts, A.; Neyts, E.C.
Title Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions Type A1 Journal article
Year 2014 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 6 Issue 20 Pages 11981-11987
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000343000800049 Publication Date 2014-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 20 Open Access
Notes Approved Most recent IF: 7.367; 2014 IF: 7.394
Call Number UA @ lucian @ c:irua:121106 Serial 3637
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
Title Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue 6 Pages 10306
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
Address PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000367584500001 Publication Date 2015-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 37 Open Access
Notes The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number c:irua:129975 Serial 3990
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Author Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.
Title Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress Type A1 Journal article
Year 2016 Publication Chemical science Abbreviated Journal Chem Sci
Volume 7 Issue 7 Pages 489-498
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000366826900058 Publication Date 2015-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 106 Open Access
Notes The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Approved Most recent IF: 8.668
Call Number c:irua:131058 Serial 3986
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Author Bal, K.M.; Neyts, E.C.
Title Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations Type A1 Journal article
Year 2016 Publication Chemical science Abbreviated Journal Chem Sci
Volume 7 Issue 7 Pages 5280-5286
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000380893900059 Publication Date 2016-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 22 Open Access
Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. Approved Most recent IF: 8.668
Call Number c:irua:134577 c:irua:135670 Serial 4105
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Author Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C.
Title Atomistic simulations of graphite etching at realistic time scales Type A1 Journal article
Year 2017 Publication Chemical science Abbreviated Journal Chem Sci
Volume 8 Issue 10 Pages 7160-7168
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale

limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000411730500055 Publication Date 2017-08-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 3 Open Access OpenAccess
Notes DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. Approved Most recent IF: 8.668
Call Number PLASMANT @ plasmant @c:irua:145519 Serial 4707
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Author Khosravian, N.; Kamaraj, B.; Neyts, E.C.; Bogaerts, A.
Title Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations Type A1 Journal article
Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 6 Issue 6 Pages 19466
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon impact of OH radicals, and to obtain fundamental information about the underlying reaction mechanisms. Furthermore, we apply non-reactive MD simulations to investigate the long-term effect of this mutation, with possible implications for drug binding. Our simulations indicate that the interaction of OH radicals with TM6 might lead to the breaking of C-C and C-N peptide bonds, which eventually cause fragmentation of TM6. Moreover, according to our simulations, the OH radicals can yield mutation in the aromatic ring of phenylalanine in TM6, which in turn affects its structure. As TM6 plays an important role in the binding of a range of cytotoxic drugs with P-glycoprotein, any changes in its structure are likely to affect the response of the tumor cell in chemotherapy. This is crucial for cancer therapies based on reactive oxygen species, such as plasma treatment.
Address Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000369573900001 Publication Date 2016-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 7 Open Access
Notes The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.” Approved Most recent IF: 4.259
Call Number c:irua:131610 Serial 4031
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Author Van der Paal, J.; Verheyen, C.; Neyts, E.C.; Bogaerts, A.
Title Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity Type A1 Journal article
Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 7 Issue 7 Pages 39526
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years, the ability of cold atmospheric pressure plasmas (CAPS) to selectively induce cell death in cancer cells has been widely established. This selectivity has been assigned to the reactive oxygen and nitrogen species (RONS) created in CAPs. To provide new insights in the search for an explanation

for the observed selectivity, we calculate the transfer free energy of multiple ROS across membranes containing a varying amount of cholesterol. The cholesterol fraction is investigated as a selectivity parameter because membranes of cancer cells are known to contain lower fractions of cholesterol compared to healthy cells. We find that cholesterol has a significant effect on the permeation of

reactive species across a membrane. Indeed, depending on the specific reactive species, an increasing cholesterol fraction can lead to (i) an increase of the transfer free energy barrier height and width, (ii) the formation of a local free energy minimum in the center of the membrane and (iii) the creation of extra free energy barriers due to the bulky sterol rings. In the context of plasma oncology, these observations suggest that the increased ingress of RONS in cancer cells can be explained by the decreased cholesterol fraction of their cell membrane.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000391306900001 Publication Date 2017-01-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 27 Open Access OpenAccess
Notes The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number 11U5416N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Approved Most recent IF: 4.259
Call Number PLASMANT @ plasmant @ c:irua:139512 Serial 4340
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Author Yusupov, M.; Wende, K.; Kupsch, S.; Neyts, E.C.; Reuter, S.; Bogaerts, A.
Title Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments Type A1 Journal article
Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 7 Issue 7 Pages 5761
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000405746500072 Publication Date 2017-07-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 27 Open Access OpenAccess
Notes M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216 N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. S.R. and S.K. acknowledge funding by the BMBF (FKZ: 03Z2DN12). S.R. acknowledges funding by the Ministry of Education, Science and Culture of the State of Mecklenburg-Vorpommern (AU 15001). The authors thank M. Hammer for the support and discussion in the biophysical studies and J. Van der Paal for the interesting discussions. Approved Most recent IF: 4.259
Call Number PLASMANT @ plasmant @ c:irua:144627 Serial 4630
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Author Hoon Park, J.; Kumar, N.; Hoon Park, D.; Yusupov, M.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.; Ho Kang, M.; Sup Uhm, H.; Ha Choi, E.; Attri, P.;
Title A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma Type A1 Journal article
Year 2015 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 5 Issue 5 Pages 13849
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Bacteria can be inactivated through various physical and chemical means, and these have always been the focus of extensive research. To further improve the methodology for these ends, two types of plasma systems were investigated: nano-second pulsed plasma (NPP) as liquid discharge plasma and an Argon gas-feeding dielectric barrier discharge (Ar-DBD) as a form of surface plasma. To understand the sterilizing action of these two different plasma sources, we performed experiments with Staphylococcus aureus (S. aureus) bacteria (wild type) and multidrug resistant bacteria (Penicillum-resistant, Methicillin-resistant and Gentamicin-resistant). We observed that both plasma sources can inactivate both the wild type and multidrug-resistant bacteria to a good extent. Moreover, we observed a change in the surface morphology, gene expression and β-lactamase activity. Furthermore, we used X-ray photoelectron spectroscopy to investigate the variation in functional groups (C-H/C-C, C-OH and C=O) of the peptidoglycan (PG) resulting from exposure to plasma species. To obtain atomic scale insight in the plasma-cell interactions and support our experimental observations, we have performed molecular dynamics simulations to study the effects of plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, on the dissociation/formation of above mentioned functional groups in PG.
Address
Corporate Author Thesis
Publisher Nature Publishing Group Place of Publication London Editor
Language Wos 000360909000001 Publication Date 2015-09-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2045-2322; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 32 Open Access
Notes Approved Most recent IF: 4.259; 2015 IF: 5.578
Call Number c:irua:127410 Serial 419
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Author Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
Title Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host Type A1 Journal article
Year 2017 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 7 Issue 7 Pages 4453-4459
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393751300030 Publication Date 2017-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 9 Open Access OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 3.108
Call Number UA @ lucian @ c:irua:141543 Serial 4528
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Author Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S.
Title The conversion mechanism of amorphous silicon to stoichiometric WS2 Type A1 Journal article
Year 2018 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 6 Issue 15 Pages 4122-4130
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000430538000036 Publication Date 2018-03-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2050-7526 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited 4 Open Access OpenAccess
Notes This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). Approved Most recent IF: 5.256
Call Number PLASMANT @ plasmant @c:irua:150968 Serial 4921
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Author Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
Title Multilayer MoS2 growth by metal and metal oxide sulfurization Type A1 Journal article
Year 2016 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 4 Issue 4 Pages 1295-1304
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000370723300020 Publication Date 2016-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited Open Access
Notes Approved Most recent IF: 5.256
Call Number UA @ lucian @ c:irua:132327 Serial 4211
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Author Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S.
Title A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion Type A1 Journal article
Year 2019 Publication 2D materials Abbreviated Journal 2D Mater
Volume 6 Issue 3 Pages 035030
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468335500004 Publication Date 2019-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 6.937
Call Number UA @ admin @ c:irua:160229 Serial 5266
Permanent link to this record
 
 
Author Khalilov, U.; Vets, C.; Neyts, E.C.
Title Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs Type A1 Journal article
Year 2019 Publication Nanoscale Horizons Abbreviated Journal Nanoscale Horiz.
Volume 4 Issue 3 Pages 674-682
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471816500011 Publication Date 2019-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2055-6756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access Not_Open_Access: Available from 03.01.2020
Notes Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159658 Serial 5169
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Author Nematollahi, P.; Neyts, E.C.
Title Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption Type A1 Journal article
Year 2021 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 11 Issue 7 Pages 1794
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000676140500001 Publication Date 2021-07-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (up) 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.553 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.553
Call Number UA @ admin @ c:irua:180372 Serial 8174
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