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	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	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	Verlinden, G.; Janssens, G.; Gijbels, R.; van Espen, P.; Geuens, I.
	Title	Three-dimensional chemical characterization of complex silver halide microcrystals by scanning ion microprobe mass analysis			Type	A1 Journal article
	Year	1997	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	69	Issue		Pages	3773-3779
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	A1997XV71200019	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 6.32; 1997 IF: 4.743
	Call Number	UA @ lucian @ c:irua:16959			Serial	3647
Permanent link to this record



	Author	Bogaerts, A.; Wagner, E.; Smith, B.W.; Winefordner, J.D.; Pollmann, D.; Harrison, W.W.; Gijbels, R.
	Title	Three-dimensional density profiles of sputtered atoms and ions in a direct current glow discharge: experimental study and comparison with calculations			Type	A1 Journal article
	Year	1997	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	52	Issue	2	Pages	205-218
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	A1997WR97300006	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547; 0038-6987	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	46	Open Access
	Notes				Approved	Most recent IF: 3.241; 1997 IF: 2.448
	Call Number	UA @ lucian @ c:irua:19594			Serial	3648
Permanent link to this record



	Author	Bogaerts, A.; Guenard, R.D.; Smith, B.W.; Winefordner, J.D.; Harrison, W.W.; Gijbels, R.
	Title	Three-dimensional density profiles of the argon metastable atoms in a direct current glow discharge: experimental study and comparison with calculations			Type	A1 Journal article
	Year	1997	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	52	Issue	2	Pages	219-229
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	A1997WR97300007	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547; 0038-6987	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	36	Open Access
	Notes				Approved	Most recent IF: 3.241; 1997 IF: 2.448
	Call Number	UA @ lucian @ c:irua:19598			Serial	3649
Permanent link to this record



	Author	Bogaerts, A.; Gijbels, R.
	Title	Three-dimensional modeling of a direct current glow discharge in argon: is it better than one-dimensional modeling?			Type	A1 Journal article
	Year	1997	Publication	Fresenius' journal of analytical chemistry	Abbreviated Journal	Fresen J Anal Chem
	Volume	359	Issue		Pages	331-337
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	A1997YC02800005	Publication Date	2002-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0937-0633;1432-1130;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:19608			Serial	3654
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	Author	Blommaert, W.; Vandelannoote, R.; Sadurski, A.; Van 't dack, L.; Gijbels, R.
	Title	Trace-element geochemistry of thermal water percolating through a karstic environment in the region of Saint Ghislain (Belgium)			Type	A1 Journal article
	Year	1983	Publication	Journal of volcanology and geothermal research	Abbreviated Journal	J Volcanol Geoth Res
	Volume	19	Issue	3/4	Pages	331-348
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Five geothermal waters from the Mons area (southern Belgium) have been studied: one natural hot spring at Stambruges, one stagnant warm water from the inclined tunnels at Baudour, and three thermal waters from the drillholes at St. Ghislain, Ghlin and Douvrain, originating from the carbonate/anhydrite-bearing Visean strata, at depths of ca. 2600, 1550 and 1300 m, respectively. Multielement chemical analysis of the filtered water and its suspended matter > 0.4 μm) was carried out by instrumental neutron activation. Temperature in depth, calculated using the silica (chalcedony) chemical geothermometer, ranged from 75 to 88°C, in good agreement with experimentally determined values. Na/K and Na/K/Ca geothermometers yieilded erratic results, as expected from the geological environment in the aquifer. From the analytical data it can be calculated that the thermal waters of St. Ghislain, Ghlin and Douvrain are not only saturated with respect to chalcedony, but also to anhydrite, calcite, fluorite, barite, strontianite, and possibly zinc silicate, iron (III) hydroxide or siderite, albite, microcline, gibbsite and kaolinite. They are oversaturated with respect to muscovite. Data are also presented for the other thermal waters, and a cold spring water (Claire Fontaine, Stambruges). The similar trace-element composition of the thermal waters can be explained by percolation of the water in the same distant recharge zone, from where it descends, becomes heated at depth and rises along collapse breccia, and locally (Baudour, Stambruges) along fissures. The uptake of higher amounts of Ca, Mg, Sr and sulfate in St. Ghislain and Ghlin, as compared to Douvrain and Baudour is correlated with the boundary between the non-dissolved and dissolved evaporitic zones. This boundary is situated between St. Ghislain and Douvrain, and is roughly parallel with the direction of the groundwater flow (WNW).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1983RY57700008	Publication Date	2003-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0377-0273;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.543	Times cited	2	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:111444			Serial	3694
Permanent link to this record



	Author	Vandelannoote, R.; Blommaert, W.; Sadurski, A.; Van 'T Dack, L.; Gijbels, R.; Van Grieken, R.; Bosch, B.; Leleu, M.; Rochon, J.; Sarcia, C.; Sureau, J.F.;
	Title	Trace-elemental anomalies in surface water near a small lead-zinc mineralization at Menez-Albot (Brittany, France)			Type	A1 Journal article
	Year	1984	Publication	Journal of geochemical exploration	Abbreviated Journal	J Geochem Explor
	Volume	20	Issue	1	Pages	33-46
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Sensitive multi-element analysis techniques were applied to water samples collected in the vicinity of a small Zn-Pb-Cu sulfide mineralization in the region of Menez-Albot (Finistère, France). The variation of the trace-element content along a local stream shows the presence of the mineralization, mainly through a simultaneous positive anomaly in solution for a group of about 10 elements (e.g. Ni, Cu, Zn, As, Sb) which are connected with this type of mineralization. The anomaly decreases steeply due to the influx of swamp water rich in Fe, Mn and organic matter. The precipitation barrier is reflected in the stream sediment composition. Contamination from fertilizers was observed in some samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	A1984SF42900004	Publication Date	2003-08-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0375-6742;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.747	Times cited	4	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:111449			Serial	3695
Permanent link to this record



	Author	Xu, Y.; Jia, D.J.; Chen, Z.Y.
	Title	Trial solution and critical frequency to the singly quantized vortex in big Bose-Einstein condensates			Type	A1 Journal article
	Year	2006	Publication	Modern physics letters B	Abbreviated Journal	Mod Phys Lett B
	Volume	20	Issue	16	Pages	995-1005
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Singapore	Editor
	Language		Wos	000239683400006	Publication Date	2006-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0217-9849;1793-6640;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	0.617	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.617; 2006 IF: 0.569
	Call Number	UA @ lucian @ c:irua:60587			Serial	3731
Permanent link to this record



	Author	Bogaerts, A.; Gijbels, R.
	Title	Two-dimensional model of a direct current glow discharge : description of the argon metastable atoms, sputtered atoms and ions			Type	A1 Journal article
	Year	1996	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	68	Issue	15	Pages	2676-2685
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-dimensional model is presented that describes the behavior of argon metastable atoms, copper atoms, and copper ions in an argon direct. current glow discharge, in the standard cell of the VG9000 glow discharge mass spectrometer for analyzing flat samples. The model is combined with a previously developed model for the electrons, argon ions, and atoms in the same cell to obtain an overall picture of the glow discharge, The results of the present model comprise the number densities of the described plasma species, the relative contributions of different production and loss processes for the argon metastable atoms, the thermalization profile of the sputtered copper atoms, the relative importance of the different ionization mechanisms for the copper atoms, the ionization degree of copper, the copper ion-to-argon ion density ratio, and the relative roles of copper ions, argon ions, and atoms in the sputtering process. All these quantities are calculated for a range of voltages and pressures, Moreover, since the sticking coefficient of copper atoms on solid surfaces is not well-known in the literature, the influence of this parameter on the results is briefly discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	A1996VA00300042	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.636	Times cited	57	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:16242			Serial	3775
Permanent link to this record



	Author	Bogaerts, A.; Gijbels, R.; Goedheer, W.J.
	Title	Two-dimensional model of a direct current glow discharge: description of the electrons, argon ions and fast argon atoms			Type	A1 Journal article
	Year	1996	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	68	Issue	14	Pages	2296-2303
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	A1996UY08700002	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.636	Times cited	70	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:16241			Serial	3776
Permanent link to this record



	Author	Zhang, Y.; Wang, H.-yu; Jiang, W.; Bogaerts, A.
	Title	Two-dimensional particle-in cell/Monte Carlo simulations of a packed-bed dielectric barrier discharge in air at atmospheric pressure			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	083056
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The plasma behavior in a parallel-plate dielectric barrier discharge (DBD) is simulated by a two-dimensional particle-in-cell/Monte Carlo collision model, comparing for the first time an unpacked (empty) DBD with a packed bed DBD, i.e., a DBD filled with dielectric spheres in the gas gap. The calculations are performed in air, at atmospheric pressure. The discharge is powered by a pulse with a voltage amplitude of −20 kV. When comparing the packed and unpacked DBD reactors with the same dielectric barriers, it is clear that the presence of the dielectric packing leads to a transition in discharge behavior from a combination of negative streamers and unlimited surface streamers on the bottom dielectric surface to a combination of predominant positive streamers and limited surface discharges on the dielectric surfaces of the beads and plates. Furthermore, in the packed bed DBD, the electric field is locally enhanced inside the dielectric material, near the contact points between the beads and the plates, and therefore also in the plasma between the packing beads and between a bead and the dielectric wall, leading to values of $4\times {10}
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000360957800003	Publication Date	2015-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:127650			Serial	3777
Permanent link to this record



	Author	Neyts, E.C.; Bogaerts, A.
	Title	Understanding plasma catalysis through modelling and simulation : a review			Type	A1 Journal article
	Year	2014	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	47	Issue	22	Pages	224010
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis holds great promise for environmental applications, provided that the process viability can be maximized in terms of energy efficiency and product selectivity. This requires a fundamental understanding of the various processes taking place and especially the mutual interactions between plasma and catalyst. In this review, we therefore first examine the various effects of the plasma on the catalyst and of the catalyst on the plasma that have been described in the literature. Most of these studies are purely experimental. The urgently needed fundamental understanding of the mechanisms underpinning plasma catalysis, however, may also be obtained through modelling and simulation. Therefore, we also provide here an overview of the modelling efforts that have been developed already, on both the atomistic and the macroscale, and we identify the data that can be obtained with these models to illustrate how modelling and simulation may contribute to this field. Last but not least, we also identify future modelling opportunities to obtain a more complete understanding of the various underlying plasma catalytic effects, which is needed to provide a comprehensive picture of plasma catalysis.
	Address
	Corporate Author				Thesis
	Publisher	Iop publishing ltd	Place of Publication	Bristol	Editor
	Language		Wos	000336207900011	Publication Date	2014-05-14
	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	130	Open Access
	Notes				Approved	Most recent IF: 2.588; 2014 IF: 2.721
	Call Number	UA @ lucian @ c:irua:116920			Serial	3803
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	Author	Dufour, T.; Minnebo, J.; Abou Rich, S.; Neyts, E.C.; Bogaerts, A.; Reniers, F.
	Title	Understanding polyethylene surface functionalization by an atmospheric He/O₂ plasma through combined experiments and simulations			Type	A1 Journal article
	Year	2014	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	47	Issue	22	Pages	224007
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface hydrophilicity and angle resolved x-ray photoelectron spectroscopy was carried out to identify the functional groups responsible for wettability changes and to study their subsurface depth profiles, up to 9 nm in depth. The reactions leading to the formation of CO, C = O and OC = O groups were simulated by molecular dynamics. These simulations demonstrate that impinging oxygen atoms do not react immediately upon impact but rather remain at or close to the surface before eventually reacting. The simulations also explain the release of gaseous species in the ambient environment as well as the ejection of low molecular weight oxidized materials from the surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000336207900008	Publication Date	2014-05-14
	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	13	Open Access
	Notes				Approved	Most recent IF: 2.588; 2014 IF: 2.721
	Call Number	UA @ lucian @ c:irua:116919			Serial	3804
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	Author	Georgieva, V.; Voter, A.F.; Bogaerts, A.
	Title	Understanding the surface diffusion processes during magnetron sputter-deposition of complex oxide Mg-Al-O thin films			Type	A1 Journal article
	Year	2011	Publication	Crystal growth & design	Abbreviated Journal	Cryst Growth Des
	Volume	11	Issue	6	Pages	2553-2558
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	It is known that film structure may change dramatically with the extent of surface diffusion during the film growth process. In the present work, surface diffusion, induced thermally or activated by energetic impacts, is investigated theoretically under conditions appropriate for magnetron sputter-deposition of MgAlO thin films with varying stoichiometry. The distribution of surface diffusion energy barriers available to the system was determined for each stoichiometry, which allowed assessing in a qualitative way how much surface diffusion will take place on the time scale available between deposition events. The activation energy barriers increase with the Al concentration in the film, and therefore, the surface diffusion rates in the time frame of typical deposition rates drop, which can explain the decrease in crystallinity in the film structure and the transition to amorphous structure. The deposition process and the immediate surface diffusion enhanced by the energetic adatoms are simulated by means of a molecular dynamics model. The longer-time thermal surface diffusion and the energy landscape are studied by the temperature accelerated dynamics method, applied in an approximate way. The surface diffusion enhanced by the energetic impacts appears to be very important for the film structure in the low-temperature deposition regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000291074600068	Publication Date	2011-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1528-7483;1528-7505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.055	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 4.055; 2011 IF: 4.720
	Call Number	UA @ lucian @ c:irua:89566			Serial	3806
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	Author	Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A.
	Title	Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	13	Pages	134301-134301,9
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000302290500001	Publication Date	2012-04-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97160			Serial	3809
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	Author	Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
	Title	Unraveling the deposition mechanism in a-C:H thin-film growth: a molecular-dynamics study for the reaction behavior of C₃ and C₃H radicals with a-C:H surfaces			Type	A1 Journal article
	Year	2006	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	99	Issue	1	Pages	014902,1-8
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000234607200071	Publication Date	2006-01-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 2.068; 2006 IF: 2.316
	Call Number	UA @ lucian @ c:irua:55831			Serial	3815
Permanent link to this record



	Author	Buekenhoudt, A.; Bisignano, F.; De Luca, G.; Vandezande, P.; Wouters, M.; Verhulst, K.
	Title	Unravelling the solvent flux behaviour of ceramic nanofiltration and ultrafiltration membranes			Type	A1 Journal article
	Year	2013	Publication	Journal of membrane science	Abbreviated Journal	J Membrane Sci
	Volume	439	Issue		Pages	36-47
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	In order to increase the understanding of the underlying processes in organic solvent nanofiltration (OSN), a study has been undertaken aimed at clarifying the solvent flux behaviour of ceramic nanofiltration and ultrafiltration membranes. Ceramic membranes were chosen for their non-swelling character. Pure water and a variation of 11 different organic solvents were measured on a series of different ceramic membranes with pore-size diameters ranging from 0.9 nm up to 100 nm. To avoid any historical effects, each flux measurement was carried out on a new membrane. The flux results were analysed in a phenomenological way, and a common very simple linear relationship was observed between the product of flux and viscosity of the solvent, and the total Hansen solubility parameter of the solvent. The linear relationship was found for all membranes, independent of the membrane pore size and the membrane material. The slope of the linear relationship was found to depend exponentially on the pore-size diameter and on the polarity of the membrane surface. This result emphasizes the importance of viscosity in the solvent transport, but also of the polarity difference between membrane surface and solvent. The very simple flux model deduced, allows a straightforward prediction of the flux of any solvent or solvent mixture, once the water flux of the membrane is known. At the high pore-size end, the phenomenological model naturally transforms into the viscous-flow or pore-flow behaviour as required. A tentative physical explanation of the model takes into account the presence and extension of a water layer adsorbed to the total pore surface of these membranes. This work also shows that the water flux of a hydrophilic membrane gives a good indication of its molecular weight cut-off (MWCO), and therefore of its separation performance in water. (C)0 2013 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000319501200005	Publication Date	2013-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0376-7388;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.035	Times cited	55	Open Access
	Notes				Approved	Most recent IF: 6.035; 2013 IF: 4.908
	Call Number	UA @ lucian @ c:irua:109568			Serial	3816
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	Author	Charlier, E.; van Doorselaer, M.; Gijbels, R.; de Keyzer, R.; Geuens, I.
	Title	Unveiling the composition of sulphur sensitization specks by their interactions with TAI			Type	A1 Journal article
	Year	2000	Publication	Journal Of Imaging Science And Technology	Abbreviated Journal	J Imaging Sci Techn
	Volume	44	Issue	3	Pages	235-241
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-step process for the formation of sensitivity centers different from earlier described two-step processes was found for sulfur sensitized emulsions. After deposition of sulfur in the first step, it was found that the second step does not consist of rearrangement of sulfur over the surface, but of the supply of silver interstitial ions towards the deposited sulfur clusters. The two processes could be separated by adsorbing and desorbing TAI (4-hydroxy-1, 3,3a, 7-tetraazaindene) at/from the silver halide surface. When 1.5 mmol TAI/mol Ag is added before the sulfur reaction, the silver interstitials are immobilized but sulfur still can be deposited at the same level. By lowering the pH to 2.50 after this sulfur reaction, TAI is desorbed from the surface and the released interstitials then cause a restoration of the properties of a sulfur system without TAI. These effects could be demonstrated via diffuse reflectance spectroscopy (DRS), sensitometry and dielectric loss measurements. We could also confirm the isolation of silver sulfide clusters by TAI from other chemicals in the solution, by adsorption of TAI on the clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Springfield, Va	Editor
	Language		Wos	000087651100010	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1062-3701	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.348	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 0.348; 2000 IF: NA
	Call Number	UA @ lucian @ c:irua:34075			Serial	3820
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	Author	Simon, P.; Bogaerts, A.
	Title	Vibrational level population of nitrogen impurities in low-pressure argon glow discharges			Type	A1 Journal article
	Year	2011	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	26	Issue	4	Pages	804-810
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The vibrational level populations of the electronic ground state of the nitrogen molecule have been calculated for typical glow discharge conditions in argonnitrogen mixtures with nitrogen concentrations between 0.1 and 1%. Stationary solutions of the master equations of the vibrational levels have been obtained using numerical methods. The main mechanisms responsible for the population and depopulation of the vibrational levels, and for the overall shape of the vibrational distribution function are pointed out. It has been found that vibrationvibration collisions play only a minor role and therefore the population of the vibrational levels is basically determined by the electron temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000288703300012	Publication Date	2010-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477;1364-5544;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 3.379; 2011 IF: 3.220
	Call Number	UA @ lucian @ c:irua:87530			Serial	3842
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	Author	Scalise, E.; Cinquanta, E.; Houssa, M.; van den Broek, B.; Chiappe, D.; Grazianetti, C.; Pourtois, G.; Ealet, B.; Molle, A.; Fanciulli, M.; Afanas’ev, V.V.; Stesmans, A.;
	Title	Vibrational properties of epitaxial silicene layers on (111) Ag			Type	A1 Journal article
	Year	2014	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	291	Issue		Pages	113-117
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000329327700025	Publication Date	2013-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	36	Open Access
	Notes				Approved	Most recent IF: 3.387; 2014 IF: 2.711
	Call Number	UA @ lucian @ c:irua:113767			Serial	3843
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	Author	Scalise, E.; Houssa, M.; Pourtois, G.; van den Broek, B.; Afanas'ev, V.; Stesmans, A.
	Title	Vibrational properties of silicene and germanene			Type	A1 Journal article
	Year	2013	Publication	Nano Research	Abbreviated Journal	Nano Res
	Volume	6	Issue	1	Pages	19-28
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The structural and vibrational properties of two-dimensional hexagonal silicon (silicene) and germanium (germanene) are investigated by means of first-principles calculations. It is predict that the silicene (germanene) structure with a small buckling of 0.44 (0.7 ) and bond lengths of 2.28 (2.44 ) is energetically the most favorable, and it does not exhibit imaginary phonon mode. The calculated non-resonance Raman spectra of silicene is characterized by a main peak at about 575 cm(-1), namely the G-like peak. For germanene, the highest peak is at about 290 cm(-1). Extensive calculations on armchair silicene nanoribbons and armchair germanene nanoribbons are also performed, with and without hydrogenation of the edges. The studies reveal other Raman peaks mainly distributed at lower frequencies than the G-like peak which could be attributed to the defects at the edges of the ribbons, thus not present in the Raman spectra of non-defective silicene and germanene. Particularly the Raman peak corresponding to the D mode is found to be located at around 515 cm(-1) for silicene and 270 cm(-1) for germanene. The calculated G-like and the D peaks are likely the fingerprints of the Raman spectra of the low-buckled structures of silicene and germanene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000313658800003	Publication Date	2012-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1998-0124;1998-0000;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.354	Times cited	105	Open Access
	Notes				Approved	Most recent IF: 7.354; 2013 IF: 6.963
	Call Number	UA @ lucian @ c:irua:110106			Serial	3846
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	Author	Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
	Title	Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme			Type	A1 Journal article
	Year	2013	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	14	Issue	13	Pages	2939-2946
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000324316000014	Publication Date	2013-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.075; 2013 IF: 3.360
	Call Number	UA @ lucian @ c:irua:112278			Serial	3923
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	Author	Conard, T.; de Witte, H.; Loo, R.; Verheyen, P.; Vandervorst, W.; Caymax, M.; Gijbels, R.
	Title	XPS and TOFSIMS studies of shallow Si/Si_1-xGe_x/Si layers			Type	A1 Journal article
	Year	1999	Publication	Thin solid films : an international journal on the science and technology of thin and thick films	Abbreviated Journal	Thin Solid Films
	Volume	343/344	Issue		Pages	583-586
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam : Elsevier	Editor
	Language		Wos	000081103100149	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0040-6090;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.879	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.879; 1999 IF: 1.101
	Call Number	UA @ lucian @ c:irua:24934			Serial	3926
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	Author	Van Laer, K.; Bogaerts, A.
	Title	Fluid modelling of a packed bed dielectric barrier discharge plasma reactor			Type	A1 Journal article
	Year	2016	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	25	Issue	25	Pages	015002
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A packed bed dielectric barrier discharge plasma reactor is computationally studied with a fluid model. Two different complementary axisymmetric 2D geometries are used to mimic the intrinsic 3D problem. It is found that a packing enhances the electric field strength and electron temperature at the contact points of the dielectric material due to polarization of the beads by the applied potential. As a result, these contact points prove to be of direct importance to initiate the plasma. At low applied potential, the discharge stays at the contact points, and shows the properties of a Townsend discharge. When a high enough potential is applied, the plasma will be able to travel through the gaps in between the beads from wall to wall, forming a kind of glow discharge. Therefore, the inclusion of a so-called ‘channel of voids’ is indispensable in any type of packed bed modelling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370974800009	Publication Date	2015-12-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	50	Open Access
	Notes	The authors gratefully thank St Kolev for the many interesting discussions and the useful advise in setting up the models. This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K Van Laer is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support.			Approved	Most recent IF: 3.302
	Call Number	c:irua:129802			Serial	3982
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	Author	Bogaerts, A.; Kozak, T.; van Laer, K.; Snoeckx, R.
	Title	Plasma-based conversion of CO2: current status and future challenges			Type	A1 Journal article
	Year	2015	Publication	Faraday discussions	Abbreviated Journal	Faraday Discuss
	Volume	183	Issue	183	Pages	217-232
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper discusses our recent results on plasma-based CO2 conversion, obtained by a combination of experiments and modeling, for a dielectric barrier discharge (DBD), a microwave plasma and a packed bed DBD reactor. The results illustrate that plasma technology is quite promising for CO2 conversion, but more research is needed to better understand the underlying mechanisms and to further improve the capabilities.
	Address	Research Group PLASMANT, University of Antwerp, Department of Chemistry, Universiteitsplein 1, Antwerp, Belgium. annemie.bogaerts@uantwerpen.be
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000365914900013	Publication Date	2015-06-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6640	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.588	Times cited	89	Open Access
	Notes	We thank R. Aerts and W. van Gaens for setting up the experimental systems and for the interesting results obtained during their PhD study in our group. We also acknowledge nancial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Fund for Scientic Research Flanders (FWO) and the EU-FP7-ITN network “RAPID”.			Approved	Most recent IF: 3.588; 2015 IF: 4.606
	Call Number	c:irua:130318			Serial	3983
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	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.
	Address
	Corporate Author				Thesis
	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
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	Author	Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C.
	Title	Multi-level molecular modelling for plasma medicine			Type	A1 Journal article
	Year	2016	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	49	Issue	49	Pages	054002
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000368944100003	Publication Date	2015-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	11	Open Access
	Notes	This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out 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: 2.588
	Call Number	c:irua:131571			Serial	3985
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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	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	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	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	Bal, K.M.; Neyts, E.C.
	Title	Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds			Type	A1 Journal article
	Year	2015	Publication	Journal of chemical theory and computation	Abbreviated Journal	J Chem Theory Comput
	Volume	11	Issue	11	Pages	4545-4554
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362921700004	Publication Date	2015-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited	41	Open Access
	Notes	K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. 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.			Approved	Most recent IF: 5.245; 2015 IF: 5.498
	Call Number	c:irua:128183			Serial	3991
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