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	Author	Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T.
	Title	Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning			Type	A1 Journal article
	Year	2024	Publication	Plasma processes and polymers	Abbreviated Journal
	Volume		Issue		Pages	1-26
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001202061200001	Publication Date	2024-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:205512			Serial	9181
Permanent link to this record



	Author	O'Modhrain, C.; Trenchev, G.; Gorbanev, Y.; Bogaerts, A.
	Title	Upscaling plasma-based CO₂ conversion : case study of a multi-reactor gliding arc plasmatron			Type	A1 Journal article
	Year	2024	Publication	ACS Engineering Au	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atmospheric pressure plasmas have shifted in recent years from being a burgeoning research field in the academic setting to an actively investigated technology in the chemical, oil, and environmental industries. This is largely driven by the climate change mitigation efforts, as well as the evident pathways of value creation by converting greenhouse gases (such as CO2) into useful chemical feedstock. Currently, most high technology readiness level (TRL) plasma-based technologies are based on volumetric and power-based scaling of thermal plasma systems, which results in large capital investment and regular maintenance costs. This work investigates bringing a quasi-thermal (so-called “warm”) plasma setup, namely, a gliding arc plasmatron, from a lab-scale to a pilot-scale capacity with an increase in throughput capacity by a factor of 10. The method of scaling is the parallelization of plasmatron reactors within a single housing, with the aim of maintaining a warm plasma regime while simultaneously improving build cost and efficiency (compared to separate reactors operating in parallel). Special attention is also given to the safety and control features implemented in the setup, a key component required for integration into industrial systems. The performance of the multi-reactor gliding arc plasmatron (MRGAP) reactor is investigated, focusing on the influence of flow rate and the number of active reactors. The location of active reactors was deemed to have a negligible effect on the monitored metrics of conversion, energy efficiency, and energy cost. The optimum operating conditions were found to be with the most active reactors (five) at the highest investigated flow rate (80 L/min). Analysis of results suggests that an optimum conversion (9%) and plug power-based energy efficiency (19%) can be maintained at a specific energy input (SEI) around 5.3 kJ/L (or 1 eV/molecule). The concept of parallelization of plasmatron reactors within a singular housing was demonstrated to be a viable method for scaling up from a lab-scale to a prototype-scale device, with performance analysis suggesting that increasing the power (through adding more reactor channels) and total flow rate, while maintaining an SEI around 5.3 or 4.2 kJ/L, i.e., 1.3 or 1 eV/molecule (based on plug power and plasma-deposited power, respectively), can result in increased conversion rate without sacrificing absolute conversion or energy efficiency.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001166625200001	Publication Date	2024-02-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:204749			Serial	9182
Permanent link to this record



	Author	Goux, L.; Fantini, A.; Govoreanu, B.; Kar, G.; Clima, S.; Chen, Y.-Y.; Degraeve, R.; Wouters, D.J.; Pourtois, G.; Jurczak, M.
	Title	Asymmetry and switching phenomenology in TiN\ (Al₂O₃) \ HfO₂ \ Hf systems			Type	A1 Journal article
	Year	2012	Publication	ECS solid state letters	Abbreviated Journal	Ecs Solid State Lett
	Volume	1	Issue	4	Pages	63-65
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this letter, we address the bipolar resistive switching phenomenology in scaled TiN\HfO2\Hf cells. By means of stack engineering using a thin Al2O3 layer inserted either at the TiN\HfO2 or at the Hf\HfO2 interface, we demonstrate that the reset operation takes place close to the TiNanode. Due to the increase of the oxygen-vacancy profile from the TiN to the Hf interface, the filament-confining and wide band-gap Al2O3 layer should indeed be engineered at the interface with the TiN electrode in order to further improve the switching control and to allow reaching larger state resistances. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.003204ssl] All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000318340300005	Publication Date	2012-08-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8742;2162-8750;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.184	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.184; 2012 IF: NA
	Call Number	UA @ lucian @ c:irua:108530			Serial	160
Permanent link to this record



	Author	Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A.
	Title	Engineering the electronic properties of silicene by tuning the composition of MoX₂ and GaX (X = S,Se,Te) chalchogenide templates			Type	A1 Journal article
	Year	2014	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	1	Issue	1	Pages	011010
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	By using first-principles simulations, we investigate the interaction of a 2D silicon layer with two classes of chalcogenide-layered compounds, namely MoX2 and GaX (X = S, Se, Te). A rather weak (van der Waals) interaction between the silicene layers and the chalcogenide layers is predicted. We found that the buckling of the silicene layer is correlated to the lattice mismatch between the silicene layer and the MoX2 or GaX template. The electronic properties of silicene on these different templates largely depend on the buckling of the silicene layer: highly buckled silicene on MoS2 is predicted to be metallic, while low buckled silicene on GaS and GaSe is predicted to be semi-metallic, with preserved Dirac cones at the K points. These results indicate new routes for artificially engineering silicene nanosheets, providing tailored electronic properties of this 2D layer on non-metallic substrates. These non-metallic templates also open the way to the possible integration of silicene in future nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000353649900011	Publication Date	2014-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	49	Open Access
	Notes				Approved	Most recent IF: 6.937; 2014 IF: NA
	Call Number	UA @ lucian @ c:irua:126032			Serial	1048
Permanent link to this record



	Author	van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization			Type	A1 Journal article
	Year	2014	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	1	Issue		Pages	021004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000353650400004	Publication Date	2014-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	58	Open Access
	Notes				Approved	Most recent IF: 6.937; 2014 IF: NA
	Call Number	UA @ lucian @ c:irua:134432			Serial	4530
Permanent link to this record



	Author	Razzokov, J.; Yusupov, M.; Bogaerts, A.
	Title	Possible Mechanism of Glucose Uptake Enhanced by Cold Atmospheric Plasma: Atomic Scale Simulations			Type	A1 Journal article
	Year	2018	Publication	Plasma	Abbreviated Journal
	Volume	1	Issue	1	Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric plasma (CAP) has shown its potential in biomedical applications, such as wound healing, cancer treatment and bacterial disinfection. Recent experiments have provided evidence that CAP can also enhance the intracellular uptake of glucose molecules which is important in diabetes therapy. In this respect, it is essential to understand the underlying mechanisms of intracellular glucose uptake induced by CAP, which is still unclear. Hence, in this study we try to elucidate the possible mechanism of glucose uptake by cells by performing computer simulations. Specifically, we study the transport of glucose molecules through native and oxidized membranes. Our simulation results show that the free energy barrier for the permeation of glucose molecules across the membrane decreases upon increasing the degree of oxidized lipids in the membrane. This indicates that the glucose permeation rate into cells increases when the CAP oxidation level in the cell membrane is increased.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2018-06-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2571-6182	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	The computational work was carried out using the Turing HPC infrastructure at 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: NA
	Call Number	PLASMANT @ plasmant @ plasma1010011c:irua:152176			Serial	4990
Permanent link to this record



	Author	Shah, J.; Wang, W.; Bogaerts, A.; Carreon, M.L.
	Title	Ammonia Synthesis by Radio Frequency Plasma Catalysis: Revealing the Underlying Mechanisms			Type	A1 Journal article
	Year	2018	Publication	ACS applied energy materials	Abbreviated Journal	ACS Appl. Energy Mater.
	Volume	1	Issue	9	Pages	4824-4839
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nonthermal plasma is a promising alternative for ammonia synthesis at gentle conditions. Metal meshes of Fe, Cu, Pd, Ag, and Au were employed as catalysts in radio frequency plasma for ammonia synthesis. The energy yield for all these transition metal catalysts ranged between 0.12 and 0.19 g-NH3/kWh at 300 W and, thus, needs further improvement. In addition, a semimetal, pure gallium, was used for the first time as catalyst for ammonia synthesis, with energy yield of 0.22 g-NH3/kWh and with a maximum yield of ∼10% at 150 W. The emission spectra, as well as computer simulations, revealed hydrogen recombination as a primary governing parameter, which depends on the concentration or flux of H atoms in the plasma and on the catalyst surface. The simulations helped to elucidate the underlying mechanism, implicating the dominance of surface reactions and surface adsorbed species. The rate limiting step appears to be NH2 formation on the surface of the reactor wall and on the catalyst surface, which is different from classical catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458706500048	Publication Date	2018-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0962	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	M.L.C. acknowledges financial support from The University of Tulsa Faculty Startup Funds and The University of Tulsa Faculty Development Summer Fellowship Grant (FDSF). A.B. acknowledges financial support from the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F91618N; EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:153804			Serial	5051
Permanent link to this record



	Author	Delabie, A.; Jayachandran, S.; Caymax, M.; Loo, R.; Maggen, J.; Pourtois, G.; Douhard, B.; Conard, T.; Meersschaut, J.; Lenka, H.; Vandervorst, W.; Heyns, M.;
	Title	Epitaxial chemical vapor deposition of silicon on an oxygen monolayer on Si(100) substrates			Type	A1 Journal article
	Year	2013	Publication	ECS solid state letters	Abbreviated Journal	Ecs Solid State Lett
	Volume	2	Issue	11	Pages	P104-P106
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Crystalline superlattices consisting of alternating periods of Si layers and O-atomic layers are potential new channel materials for scaled CMOS devices. In this letter, we investigate Chemical Vapor Deposition (CVD) for the controlled deposition of O-atoms with O-3 as precursor on Si(100) substrates and Si epitaxy on the O-layer. The O-3 reaction at 50 degrees C on the H-terminated Si results in the formation of Si-OH and/or Si-O-Si-H surface species with monolayer O-content. Defect-free epitaxial growth of Si on an O-layer containing 6.4E+14 O-atoms/cm(2) is achieved from SiH4 at 500 degrees C. (C) 2013 The Electrochemical Society. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000324582600006	Publication Date	2013-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8742;2162-8750;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.184	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 1.184; 2013 IF: 0.781
	Call Number	UA @ lucian @ c:irua:111208			Serial	1070
Permanent link to this record



	Author	Gorbanev, Y.; Golda, J.; Gathen, V.S.; Bogaerts, A
	Title	Applications of the COST Plasma Jet: More than a Reference Standard			Type	A1 Journal article
	Year	2019	Publication	Plasma	Abbreviated Journal	Plasma
	Volume	2	Issue	3	Pages	316-327
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The rapid advances in the field of cold plasma research led to the development of many plasma jets for various purposes. The COST plasma jet was created to set a comparison standard between different groups in Europe and the world. Its physical and chemical properties are well studied, and diagnostics procedures are developed and benchmarked using this jet. In recent years, it has been used for various research purposes. Here, we present a brief overview of the reported applications of the COST plasma jet. Additionally, we discuss the chemistry of the plasma-liquid systems with this plasma jet, and the properties that make it an indispensable system for plasma research.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2019-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2571-6182	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes	We would like to thank Deborah O’Connell (York Plasma Institute, Department of Physics, University of York, United Kingdom) and Angela Privat-Maldonado (PLASMANT, University of Antwerp) for useful discussions.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:161628			Serial	5287
Permanent link to this record



	Author	Osella, S.; Knippenberg, S.
	Title	Laurdan as a molecular rotor in biological environments			Type	A1 Journal article
	Year	2019	Publication	ACS applied bio materials	Abbreviated Journal
	Volume	2	Issue	12	Pages	5769-5778
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Laurdan is one of the most used fluorescent probes for lipid membrane phase recognition. Despite its wide use for optical techniques and its versatility as a solvatochromic probe, little is known regarding its use as molecular rotor, for which clear evidence is found in the current study. Although recent computational and experimental studies suggest the existence of two stable conformations of laurdan in different membrane phases, it is difficult to experimentally probe their prevalence. By means of multiscale computational approaches, we prove now that this information can be obtained through the optical properties of the two conformers, ranging from one-photon absorption over two-photon absorption to the first hyperpolarizability. Fluorescence decay and anisotropy analyses are performed as well and stress the importance of laurdan's conformational versatility. As a molecular rotor and with reference to the distinct properties of its conformers, laurdan can be used to probe biochemical processes that change the lipid orders in cell membranes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000616372300047	Publication Date	2019-11-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2576-6422	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:180356			Serial	8166
Permanent link to this record



	Author	Privat-Maldonado, A.; Gorbanev, Y.; O'Connell, D.; Vann, R.; Chechik, V.; van der Woude, M.W.
	Title	Nontarget biomolecules alter macromolecular changes induced by bactericidal low-temperature plasma			Type	A1 Journal article
	Year	2018	Publication	IEEE transactions on radiation and plasma medical sciences	Abbreviated Journal
	Volume	2	Issue	2	Pages	121-128
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Low-temperature plasmas (LTPs) have a proven bactericidal activity governed by the generated reactive oxygen and nitrogen species (RONS) that target microbial cell components. However, RONS also interact with biomolecules in the environment. Here we assess the impact of these interactions upon exposure of liquid suspensions with variable organic content to an atmospheric-pressure dielectric barrier discharge plasma jet. Salmonella enterica serovar Typhimurium viability in the suspension was reduced in the absence [e. g., phosphate buffered saline (PBS)], but not in the presence of (high) organic content [Dulbecco's Modified Eagle's Medium (DMEM), DMEM supplemented with foetal calf serum, and Lysogeny Broth]. The reduced viability of LTP-treated bacteria in PBS correlated to a loss of membrane integrity, whereas double-strand DNA breaks could not be detected in treated single cells. The lack of bactericidal activity in solutions with high organic content correlated with a relative decrease of center dot OH and O-3/O-2(a(1)Delta g)/O, and an increase of H2O2 and NO2- in the plasma-treated solutions. These results indicate that the redox reactions of LTP-generated RONS with nontarget biomolecules resulted in a RONS composition with reduced bactericidal activity. Therefore, the chemical composition of the bacterial environment should be considered in the development of LTP for antimicrobial treatment, and may affect other biomedical applications as well.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000456148700007	Publication Date	2017-10-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-7311; 2469-7303	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:156820			Serial	8316
Permanent link to this record



	Author	Oleshko, V.; Gijbels, R.; Jacob, W.; Alfimov, M.
	Title	Characterization of complex silver halide photographic systems by means of analytical electron microscopy			Type	A1 Journal article
	Year	1994	Publication	Microbeam analysis	Abbreviated Journal
	Volume	3	Issue		Pages	1-29
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Deerfield Beach, Fla	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1061-3420	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	PHYSICS, APPLIED 28/145 Q1 #
	Call Number	UA @ lucian @ c:irua:10314			Serial	319
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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)
	Abstract
	Address
	Corporate Author				Thesis
	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
Permanent link to this record



	Author	Kolev, I.; Bogaerts, A.
	Title	PIC – MCC numerical simulation of a DC planar magnetron			Type	A1 Journal article
	Year	2006	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	3	Issue	2	Pages	127-134
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000235628300005	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	27	Open Access
	Notes				Approved	Most recent IF: 2.846; 2006 IF: 2.298
	Call Number	UA @ lucian @ c:irua:56077			Serial	2621
Permanent link to this record



	Author	van Laer, K.; Bogaerts, A.
	Title	Improving the Conversion and Energy Efficiency of Carbon Dioxide Splitting in a Zirconia-Packed Dielectric Barrier Discharge Reactor			Type	A1 Journal article
	Year	2015	Publication	Energy technology	Abbreviated Journal	Energy Technol-Ger
	Volume	3	Issue	3	Pages	1038-1044
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The use of plasma technology for CO2 splitting is gaining increasing interest, but one of the major obstacles to date for industrial implementation is the considerable energy cost. We demonstrate that the introduction of a packing of dielectric zirconia (ZrO2) beads into a dielectric barrier discharge (DBD) plasma reactor can enhance the CO2 conversion and energy efficiency up to a factor 1.9 and 2.2, respectively, compared to that in a normal (unpacked) DBD reactor. We obtained a maximum conversion of 42 % and a maximum energy efficiency of 9.6 %. However, it is the ability of the packing to almost double both the conversion and the energy efficiency simultaneously at certain input parameters that makes it very promising. The improved conversion and energy efficiency can be explained by the higher values of the local electric field and electron energy near the contact points of the beads and the lower breakdown voltage, demonstrated by 2 D fluid modeling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362913600006	Publication Date	2015-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2194-4288	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.789	Times cited	59	Open Access
	Notes	This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (http://psiiap7.ulb.ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K.V.L. 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: 2.789; 2015 IF: 2.824
	Call Number	c:irua:128224			Serial	3992
Permanent link to this record



	Author	van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport			Type	A1 Journal article
	Year	2016	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	3	Issue	1	Pages	015001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000373936300021	Publication Date	2016-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ lucian @ c:irua:144746			Serial	4658
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	Author	Bogaerts, A.; Neyts, E.C.
	Title	Plasma Technology: An Emerging Technology for Energy Storage			Type	A1 Journal article
	Year	2018	Publication	ACS energy letters	Abbreviated Journal	Acs Energy Lett
	Volume	3	Issue	4	Pages	1013-1027
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma technology is gaining increasing interest for gas conversion applications, such as CO2 conversion into value-added chemicals or renewable fuels, and N2 fixation from the air, to be used for the production of small building blocks for, e.g., mineral fertilizers. Plasma is generated by electric power and can easily be switched on/off, making it, in principle, suitable for using intermittent renewable electricity. In this Perspective article, we explain why plasma might be promising for this application. We briefly present the most common types of plasma reactors with their characteristic features, illustrating why some plasma types exhibit better energy efficiency than others. We also highlight current research in the fields of CO2 conversion (including the combined conversion of CO2 with CH4, H2O, or H2) as well as N2 fixation (for NH3 or NOx synthesis). Finally, we discuss the major limitations and steps to be taken for further improvement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000430369600035	Publication Date	2018-04-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2380-8195	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	56	Open Access	OpenAccess
	Notes	Universiteit Antwerpen, TOP research project 32249 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0254.14N G.0383.16N ;			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:150358			Serial	4919
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	Author	Snoeckx, R.; Van Wesenbeeck, K.; Lenaerts, S.; Cha, M.S.; Bogaerts, A.
	Title	Suppressing the formation of NO_xand N₂O in CO₂/N₂dielectric barrier discharge plasma by adding CH₄: scavenger chemistry at work			Type	A1 Journal article
	Year	2019	Publication	Sustainable Energy & Fuels	Abbreviated Journal	Sustainable Energy Fuels
	Volume	3	Issue	6	Pages	1388-1395
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000469258600021	Publication Date	2019-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2398-4902	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G0F9618N ; Universiteit Antwerpen; King Abdullah University of Science and Technology, BAS/1/1384-01-01 ;The research reported in this publication was supported by funding from the “Excellence of Science Program” (Fund for Scientic Research Flanders (FWO): grant no. G0F9618N; EOS ID: 30505023). The authors R. S. and M. S. C. acknowledge nancial support from King Abdullah University of Science and Technology (KAUST), under award number BAS/1/1384-01-01.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:160268			Serial	5188
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	Author	Zheng, J.; Zhang, H.; Lv, J.; Zhang, M.; Wan, J.; Gerrits, N.; Wu, A.; Lan, B.; Wang, W.; Wang, S.; Tu, X.; Bogaerts, A.; Li, X.
	Title	Enhanced NH₃Synthesis from Air in a Plasma Tandem-Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS₂			Type	A1 Journal Article
	Year	2023	Publication	JACS Au	Abbreviated Journal	JACS Au
	Volume	3	Issue	5	Pages	1328-1336
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We have developed a sustainable method to produce NH3 directly from air using a plasma tandem-electrocatalysis system that operates via the N2−NOx−NH3 pathway. To efficiently reduce NO2− to NH3, we propose a novel electrocatalyst consisting of defective N-doped molybdenum sulfide nanosheets on vertical graphene arrays (N-MoS2/VGs). We used a plasma engraving process to form the metallic 1T phase, N doping, and S vacancies in the electrocatalyst simultaneously. Our system exhibited a remarkable NH3 production rate of 7.3 mg h−1 cm−2 at −0.53 V vs RHE, which is almost 100 times higher than the state-of-the-art electrochemical nitrogen reduction reaction and more than double that of other hybrid systems. Moreover, a low energy consumption of only 2.4 MJ molNH3−1 was achieved in this study. Density functional theory calculations revealed that S vacancies and doped N atoms play a dominant role in the selective reduction of NO2− to NH3. This study opens up new avenues for efficient NH3 production using cascade systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000981779300001	Publication Date	2023-05-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2691-3704	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (51976191, 5227060056, 52276214) and the National Key Technologies R&D Program of China (2018YFE0117300). N.G. was financially supported through an NWO Rubicon Grant (019.202EN.012). X.T. acknowl- edges the support of the Engineering and Physical Sciences Research Council (EP/X002713/1).			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:196761			Serial	8792
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	Author	van Cleempoel, A.; Gijbels, R.; van den Heuvel, H.; Claeys, M.
	Title	Analysis of C60 and C70 oxides by HPLC and low- and high-energy collision-induced dissocation tandem mass spectrometry			Type	P1 Proceeding
	Year	1997	Publication	Proceedings Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 191th Meeting of the Electrochemical Society, Montreal, Canada, 4-9 May 1997	Abbreviated Journal
	Volume	4	Issue		Pages	783-800
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1997BJ44R00081	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:19150			Serial	99
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	Author	Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A.
	Title	Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations			Type	A1 Journal article
	Year	2010	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	4	Issue	11	Pages	6665-6672
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000284438000043	Publication Date	2010-10-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	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	Oleshko, V.; Gijbels, R.; Jacob, W.; Alfimov, M.
	Title	Characterization of complex silver halide photographic systems by means of analytical electron microscopy			Type	A1 Journal article
	Year	1995	Publication	Microbeam analysis	Abbreviated Journal
	Volume	4	Issue	1	Pages	1-29
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Deerfield Beach, Fla	Editor
	Language		Wos	A1995RR65700001	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1061-3420	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access
	Notes				Approved	PHYSICS, APPLIED 28/145 Q1 #
	Call Number	UA @ lucian @ c:irua:12275			Serial	318
Permanent link to this record



	Author	Sankaran, K.; Clima, S.; Mees, M.; Pourtois, G.
	Title	Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations			Type	A1 Journal article
	Year	2015	Publication	ECS journal of solid state science and technology	Abbreviated Journal	Ecs J Solid State Sc
	Volume	4	Issue	4	Pages	N3127-N3133
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000349547900018	Publication Date	2014-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8769;2162-8777;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.787	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 1.787; 2015 IF: 1.558
	Call Number	c:irua:125296			Serial	1150
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	Author	Claereboudt, J.; Claeys, M.; Geise, H.; Gijbels, R.; Vertes, A.
	Title	Laser microprobe mass spectrometry of quaternary phosphonium salts: direct versus matrix-assisted laser desorption			Type	A1 Journal article
	Year	1993	Publication	Journal of the American Society for Mass Spectrometry	Abbreviated Journal	J Am Soc Mass Spectr
	Volume	4	Issue		Pages	798-819
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1993LZ48800007	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1044-0305;1879-1123;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.945	Times cited	17	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:5424			Serial	1796
Permanent link to this record



	Author	van Cleempoel, A.; Gijbels, R.; Zhu, D.; Claeys, M.; Richter, H.; Fonseca, A.
	Title	Quantitative determination of C₆₀ and C₇₀ in soot extracts by high performance liquid chromatography and mass spectrometric characterization			Type	A1 Journal article
	Year	1996	Publication	Fullerene science and technology	Abbreviated Journal	Fuller Nanotub Car N
	Volume	4	Issue		Pages	1001-1017
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A quantitative HPLC method was applied to determine the amounts of C-60 and C-70 present in extracts of soot produced in the electric arc reactor and in flames. The combustion method was found to yield a higher C-70/C-60 ratio (0.67) compared with the evaporation experiment where the C-70/C-60 ratio amounts to 0.27.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	A1996VK45000015	Publication Date	2007-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.836	Times cited	6	Open Access
	Notes				Approved	COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 #
	Call Number	UA @ lucian @ c:irua:15612			Serial	2751
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	Author	Vandelannoote, R.; Blommaert, W.; Van 't dack, L.; Gijbels, R.; van Grieken, R.
	Title	Statistical grouping and controlling factors of dissolved trace elements in a surface water system			Type	A3 Journal article
	Year	1983	Publication	Environmental technology letters	Abbreviated Journal
	Volume	4	Issue	8/9	Pages	363-376
	Keywords	A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Sensitive multi‐element analytical techniques were applied to determine 24 dissolved trace components in 25 different water samples from a 10 km2 zone in Brittany, France. Correspondence factor and multiple regression analyses showed that the elements considered are influenced mainly by the presence of: Fe‐Mn oxide accumulations, a local poly‐metallic sulfide mineralization, and non‐mineralized host rocks, agricultural activity and abundant organic material in local swamps. Via these numerical techniques the location of the poly‐metallic ore body can be derived from the data set.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos		Publication Date	2008-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0143-2060;	ISBN		Additional Links	UA library record
	Impact Factor		Times cited	1	Open Access
	Notes				Approved	PHYSICS, APPLIED 28/145 Q1 #
	Call Number	UA @ lucian @ c:irua:111443			Serial	3157
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	Author	Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.;
	Title	Multilayer MoS₂ growth by metal and metal oxide sulfurization			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	4	Issue	4	Pages	1295-1304
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370723300020	Publication Date	2016-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.256	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.256
	Call Number	UA @ lucian @ c:irua:132327			Serial	4211
Permanent link to this record



	Author	Khalilov, U.; Vets, C.; Neyts, E.C.
	Title	Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs			Type	A1 Journal article
	Year	2019	Publication	Nanoscale Horizons	Abbreviated Journal	Nanoscale Horiz.
	Volume	4	Issue	3	Pages	674-682
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000471816500011	Publication Date	2019-01-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2055-6756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access	Not_Open_Access: Available from 03.01.2020
	Notes	Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159658			Serial	5169
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	Author	Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C.
	Title	Atomistic modelling of CVD synthesis of carbon nanotubes and graphene			Type	A1 Journal article
	Year	2013	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	5	Issue	15	Pages	6662-6676
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000321675600003	Publication Date	2013-06-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	52	Open Access
	Notes				Approved	Most recent IF: 7.367; 2013 IF: 6.739
	Call Number	UA @ lucian @ c:irua:109231			Serial	200
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	Author	Hoon Park, J.; Kumar, N.; Hoon Park, D.; Yusupov, M.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.; Ho Kang, M.; Sup Uhm, H.; Ha Choi, E.; Attri, P.;
	Title	A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma			Type	A1 Journal article
	Year	2015	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	5	Issue	5	Pages	13849
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Bacteria can be inactivated through various physical and chemical means, and these have always been the focus of extensive research. To further improve the methodology for these ends, two types of plasma systems were investigated: nano-second pulsed plasma (NPP) as liquid discharge plasma and an Argon gas-feeding dielectric barrier discharge (Ar-DBD) as a form of surface plasma. To understand the sterilizing action of these two different plasma sources, we performed experiments with Staphylococcus aureus (S. aureus) bacteria (wild type) and multidrug resistant bacteria (Penicillum-resistant, Methicillin-resistant and Gentamicin-resistant). We observed that both plasma sources can inactivate both the wild type and multidrug-resistant bacteria to a good extent. Moreover, we observed a change in the surface morphology, gene expression and β-lactamase activity. Furthermore, we used X-ray photoelectron spectroscopy to investigate the variation in functional groups (C-H/C-C, C-OH and C=O) of the peptidoglycan (PG) resulting from exposure to plasma species. To obtain atomic scale insight in the plasma-cell interactions and support our experimental observations, we have performed molecular dynamics simulations to study the effects of plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, on the dissociation/formation of above mentioned functional groups in PG.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000360909000001	Publication Date	2015-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	32	Open Access
	Notes				Approved	Most recent IF: 4.259; 2015 IF: 5.578
	Call Number	c:irua:127410			Serial	419
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