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| Author | Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. | ||||
Title  |
Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 29 | Pages | 15687-15695 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000406726200022 | Publication Date | 2017-06-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ lucian @ c:irua:145195 | Serial | 4715 | ||
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| Author | Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. | ||||
| Title |
Densification of thin a-C: H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study | Type | A1 Journal article | ||
| Year | 2006 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 39 | Issue | 9 | Pages | 1948-1953 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000238233900035 | Publication Date | 2006-04-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2006 IF: 2.077 | |||
| Call Number | UA @ lucian @ c:irua:57254 | Serial | 634 | ||
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| Author | Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title |
Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
| Volume | 110 | Issue | 6 | Pages | 065501-65505 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism. | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000314687300022 | Publication Date | 2013-02-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 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 | 50 | Open Access | |
| Notes | Approved | Most recent IF: 8.462; 2013 IF: 7.728 | |||
| Call Number | UA @ lucian @ c:irua:105306 | Serial | 616 | ||
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| Author | Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P. | ||||
| Title |
Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | European journal of organic chemistry | Abbreviated Journal | |
| Volume | 27 | Issue | 5 | Pages | e202300934-10 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-12-12 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1434-193x; 1099-0690 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.8 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.8; 2023 IF: 2.834 | |||
| Call Number | UA @ admin @ c:irua:201382 | Serial | 9017 | ||
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| Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title |
CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 11 | Pages | 6516-6525 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. | ||||
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| Language | Wos | 000462260700024 | Publication Date | 2019-02-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 4 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:159422 | Serial | 5281 | ||
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| Author | Van de Sompel, P.; Khalilov, U.; Neyts, E.C. | ||||
| Title |
Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 14 | Pages | 7849-7855 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000641307100032 | Publication Date | 2021-04-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:178393 | Serial | 7729 | ||
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| Author | Tinck, S.; Tillocher, T.; Georgieva, V.; Dussart, R.; Neyts, E.; Bogaerts, A. | ||||
| Title |
Concurrent effects of wafer temperature and oxygen fraction on cryogenic silicon etching with SF6/O2plasmas | Type | A1 Journal article | ||
| Year | 2017 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 14 | Issue | 9 | Pages | 1700018 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cryogenic plasma etching is a promising technique for high-control wafer development with limited plasma induced damage. Cryogenic wafer temperatures effectively reduce surface damage during etching, but the fundamental mechanism is not well understood. In this study, the influences of wafer temperature, gas mixture and substrate bias on the (cryogenic) etch rates of Si with SF6/O2 inductively coupled plasmas are experimentally and computationally investigated. The etch rates are measured in situ with double-point reflectometry and a hybrid computational Monte Carlo – fluid model is applied to calculate plasma properties. This work allows the reader to obtain a better insight in the effects of wafer temperature on the etch rate and to find operating conditions for successful anisotropic (cryo)etching. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000410773200012 | Publication Date | 2017-04-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, 0880.212.840 ; Hercules Foundation; Flemish Government (Department EWI); Universiteit Antwerpen; | Approved | Most recent IF: 2.846 | ||
| Call Number | PLASMANT @ plasmant @c:irua:145637 | Serial | 4708 | ||
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| Author | Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A. | ||||
| Title |
Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 47 | Issue | 29 | Pages | 293001 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000338860300001 | Publication Date | 2014-06-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 28 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:117853 | Serial | 472 | ||
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| Author | Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Kolev, I.; Madani, M.; Neyts, E. | ||||
| Title |
Computer simulations for processing plasmas | Type | A1 Journal article | ||
| Year | 2006 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 3 | Issue | 2 | Pages | 110-119 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000235628300003 | Publication Date | 2006-02-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850;1612-8869; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 2.846; 2006 IF: 2.298 | |||
| Call Number | UA @ lucian @ c:irua:56076 | Serial | 465 | ||
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| Author | Bogaerts, A.; Eckert, M.; Mao, M.; Neyts, E. | ||||
| Title |
Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 44 | Issue | 17 | Pages | 174030-174030,16 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000289512700030 | Publication Date | 2011-04-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 25 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2011 IF: 2.544 | |||
| Call Number | UA @ lucian @ c:irua:88364 | Serial | 463 | ||
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| Author | Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L. | ||||
| Title |
Computer modeling of plasmas and plasma-surface interactions | Type | A1 Journal article | ||
| Year | 2009 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 6 | Issue | 5 | Pages | 295-307 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000266471800003 | Publication Date | 2009-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850;1612-8869; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | 18 | Open Access | |
| Notes | Approved | Most recent IF: 2.846; 2009 IF: 4.037 | |||
| Call Number | UA @ lucian @ c:irua:76833 | Serial | 461 | ||
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| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title |
Comment on “Misinterpretation of the Shuttleworth equation” | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Scripta Materialia | Abbreviated Journal | Scripta Materialia |
| Volume | 250 | Issue | Pages | 116186 | |
| Keywords | A1 Journal Article; CMT | ||||
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| Language | Wos | Publication Date | 2024-05-24 | ||
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-6462 | ISBN | Additional Links | ||
| Impact Factor | 6 | Times cited | Open Access | ||
| Notes | Research Foundation Flanders; | Approved | Most recent IF: 6; 2024 IF: 3.747 | ||
| Call Number | UA @ lucian @ CMT | Serial | 9116 | ||
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| Author | Neyts, E.C.; Bogaerts, A. | ||||
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Combining molecular dynamics with Monte Carlo simulations : implementations and applications | Type | A1 Journal article | ||
| Year | 2013 | Publication | Theoretical chemistry accounts : theory, computation, and modeling | Abbreviated Journal | Theor Chem Acc |
| Volume | 132 | Issue | 2 | Pages | 1320-12 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. | ||||
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| Language | Wos | 000318294700010 | Publication Date | 2012-12-19 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1432-881X;1432-2234; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.89 | Times cited | 27 | Open Access | |
| Notes | Approved | Most recent IF: 1.89; 2013 IF: 2.143 | |||
| Call Number | UA @ lucian @ c:irua:104725 | Serial | 404 | ||
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| Author | Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A. | ||||
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Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Omega | Abbreviated Journal | |
| Volume | 8 | Issue | 30 | Pages | 27519-27533 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties. | ||||
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| Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2470-1343 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.1; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198313 | Serial | 9011 | ||
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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. | ||||
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| Language | Wos | 000893147700001 | Publication Date | 2022-12-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 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 | ||
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| 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. | ||||
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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. | ||||
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| 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 | 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 | Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title |
Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of the American Chemical Society | Abbreviated Journal | J Am Chem Soc |
| Volume | 133 | Issue | 43 | Pages | 17225-17231 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000297380900026 | Publication Date | 2011-10-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0002-7863;1520-5126; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.858 | Times cited | 116 | Open Access | |
| Notes | Approved | Most recent IF: 13.858; 2011 IF: 9.907 | |||
| Call Number | UA @ lucian @ c:irua:92043 | Serial | 309 | ||
| Permanent link to this record | |||||
| Author | Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. | ||||
| Title |
Cation-controlled permeation of charged polymers through nanocapillaries | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review E | Abbreviated Journal | Phys Rev E |
| Volume | 107 | Issue | 3 | Pages | 034501-34510 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000955986000006 | Publication Date | 2023-03-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2470-0053 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.4 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 2.4; 2023 IF: 2.366 | |||
| Call Number | UA @ admin @ c:irua:196089 | Serial | 7586 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Vets, C.; Neyts, E.C. | ||||
| Title |
Catalyzed growth of encapsulated carbyne | Type | A1 Journal article | ||
| Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 153 | Issue | Pages | 1-5 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. 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 University of Antwerp. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:160695 | Serial | 5187 | ||
| Permanent link to this record | |||||
| 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 | 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 | Wang, Z.; Zhang, Y.; Neyts, E.C.; Cao, X.; Zhang, X.; Jang, B.W.-L.; Liu, C.-jun | ||||
| Title |
Catalyst preparation with plasmas : how does it work? | Type | A1 Journal article | ||
| Year | 2018 | Publication | ACS catalysis | Abbreviated Journal | Acs Catal |
| Volume | 8 | Issue | 3 | Pages | 2093-2110 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Catalyst preparation with plasmas is increasingly attracting interest. A plasma is a partially ionized gas, consisting of electrons, ions, molecules, radicals, photons, and excited species, which are all active species for catalyst preparation and treatment. Under the influence of plasma, nucleation and crystal growth in catalyst preparation can be very different from those in the conventional thermal approach. Some thermodynamically unfavorable reactions can easily take place with plasmas. Compounds such as sulfides, nitrides, and phosphides that are produced under harsh conditions can be synthesized by plasma under mild conditions. Plasmas can produce catalysts with smaller particle sizes and controllable structure. Plasma is also a facile tool for reduction, oxidation, doping, etching, coating, alloy formation, surface treatment, and surface cleaning in a simple and direct way. A rapid and convenient plasma template removal has thus been established for zeolite synthesis. It can operate at room temperature and allows the catalyst preparation on temperature-sensitive supporting materials. Plasma is typically effective for the production of various catalysts on metallic substrates. In addition, plasma-prepared transition-metal catalysts show enhanced low-temperature activity with improved stability. This provides a useful model catalyst for further improvement of industrial catalysts. In this review, we aim to summarize the recent advances in catalyst preparation with plasmas. The present understanding of plasma-based catalyst preparation is discussed. The challenges and future development are addressed. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Amer chemical soc | Place of Publication | Washington | Editor | |
| Language | Wos | 000426804100055 | Publication Date | 2018-01-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2155-5435 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.614 | Times cited | 81 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 10.614 | |||
| Call Number | UA @ lucian @ c:irua:150880 | Serial | 4963 | ||
| Permanent link to this record | |||||
| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title |
Capillary Condensation of Water in Graphene Nanocapillaries | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Nano Letters | Abbreviated Journal | Nano Lett. |
| Volume | 24 | Issue | 18 | Pages | 5625-5630 |
| Keywords | A1 Journal Article; CMT | ||||
| Abstract | Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure. To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-08 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | ||
| Impact Factor | 10.8 | Times cited | Open Access | ||
| Notes | This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | ||
| Call Number | UA @ lucian @ | Serial | 9123 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. | ||||
| Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? | Type | A1 Journal article | ||
| Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 115 | Issue | 50 | Pages | 24839-24848 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000297947700050 | Publication Date | 2011-11-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 36 | Open Access | |
| Notes | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | |||
| Call Number | UA @ lucian @ c:irua:94303 | Serial | 273 | ||
| Permanent link to this record | |||||
| Author | Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A. | ||||
| Title |
Can plasma be formed in catalyst pores? A modeling investigation | Type | A1 Journal article | ||
| Year | 2016 | Publication | Applied catalysis : B : environmental | Abbreviated Journal | Appl Catal B-Environ |
| Volume | 185 | Issue | 185 | Pages | 56-67 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000369452000006 | Publication Date | 2015-12-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0926-3373 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.446 | Times cited | 75 | Open Access | |
| Notes | This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. | Approved | Most recent IF: 9.446 | ||
| Call Number | c:irua:129808 | Serial | 3984 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Uljayev, U.; Mehmonov, K.; Nematollahi, P.; Yusupov, M.; Neyts, E.C.; Neyts, E.C. | ||||
| Title |
Can endohedral transition metals enhance hydrogen storage in carbon nanotubes? | Type | A1 Journal article | ||
| Year | 2024 | Publication | International journal of hydrogen energy | Abbreviated Journal | |
| Volume | 55 | Issue | Pages | 640-610 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001142427400001 | Publication Date | 2023-11-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0360-3199 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.2 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 7.2; 2024 IF: 3.582 | |||
| Call Number | UA @ admin @ c:irua:202315 | Serial | 9006 | ||
| Permanent link to this record | |||||
| Author | Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C. | ||||
| Title |
Breakdown of universal scaling for nanometer-sized bubbles in graphene | Type | A1 Journal article | ||
| Year | 2021 | Publication | Nano Letters | Abbreviated Journal | Nano Lett |
| Volume | 21 | Issue | 19 | Pages | 8103-8110 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000709549100026 | Publication Date | 2021-09-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.712 | Times cited | 24 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 12.712 | |||
| Call Number | UA @ admin @ c:irua:184137 | Serial | 6857 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.; Shibuta, Y.; Bogaerts, A. | ||||
| Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters | Type | A1 Journal article | ||
| Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 488 | Issue | 4/6 | Pages | 202-205 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000275751900020 | Publication Date | 2010-02-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 20 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
| Call Number | UA @ lucian @ c:irua:80998 | Serial | 248 | ||
| Permanent link to this record | |||||
| Author | Kovács, A.; Janssens, N.; Mielants, M.; Cornet, I.; Neyts, E.C.; Billen, P. | ||||
| Title |
Biocatalyzed vinyl laurate transesterification in natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | Waste and biomass valorization | Abbreviated Journal | |
| Volume | Issue | Pages | 1-12 | ||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Purpose Natural deep eutectic solvents (NADES) represent a green alternative to conventional organic solvents as reaction medium, offering more benign properties. To efficiently design NADES for biocatalysis, a better understanding of their effect on these reactions is needed. We hypothesize that this effect can be described by separately considering (1) the solvent interactions with the substrates, (2) the solvent viscosities and (3) the enzyme stability in NADES. Methods We investigated the effect of substrate solvation and viscosity on the reaction rate; and the stability of the enzyme in NADES. To this end, we monitored the conversion over time of the transesterification of vinyl laurate with 1- butanol by the lipase enzyme Candida antarctica B in NADES of different compounds and molar ratios. Results The initial reaction rate is higher in most NADES ( varying between 1.14 and 15.07 mu mol min(-1) mg(-1)) than in the reference n-hexane (4.0 mu mol min(-1) mg(-1))), but no clear relationship between viscosity and initial reaction rate was found. The increased reaction rate is most likely related to the solvation of the substrate due to a change in the activation energy of the reaction or a change in the conformation of the substrate. The enzyme retained part of its activity after the first 2 h of reaction (on average 20 % of the substrate reacted in the 2-24 h period). Enzyme incubation in ethylene glycol-based NADES resulted in a reduced reaction rate ( 15.07 vs. 3.34 mu mol min(-1) mg(-1)), but this may also be due to slow dissolution of the substrate. Conclusions The effect of viscosity seems to be marginal next to the effect of solvation and possible enzyme-NADES interaction. The enzyme retains some of its activity during the 24-hour measurements, but the enzyme incubation experiments did not yield accurate, comparable values. [GRAPHICS] . | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001117290800003 | Publication Date | 2023-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1877-2641; 1877-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.2 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.2; 2023 IF: 1.337 | |||
| Call Number | UA @ admin @ c:irua:202709 | Serial | 9005 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C. | ||||
| Title |
Atomistic simulations of plasma catalytic processes | Type | A1 Journal article | ||
| Year | 2018 | Publication | Frontiers of Chemical Science and Engineering | Abbreviated Journal | Front Chem Sci Eng |
| Volume | 12 | Issue | 1 | Pages | 145-154 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000425156500017 | Publication Date | 2017-09-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2095-0179 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.712 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 1.712 | |||
| Call Number | UA @ lucian @ c:irua:149233 | Serial | 4927 | ||
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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. |
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| 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 | 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 Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic 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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