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	Author	Bogaerts, A.; Wang, W.; Berthelot, A.; Guerra, V.
	Title	Modeling plasma-based CO₂conversion: crucial role of the dissociation cross section			Type	A1 Journal article
	Year	2016	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	25	Issue	25	Pages	055016
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-based CO2 conversion is gaining increasing interest worldwide. A large research effort is devoted to improving the energy efficiency. For this purpose, it is very important to understand the underlying mechanisms of the CO2 conversion. The latter can be obtained by computer modeling, describing in detail the behavior of the various plasma species and all relevant chemical processes. However, the accuracy of the modeling results critically depends on the accuracy of the assumed input data, like cross sections. This is especially true for the cross section of electron impact dissociation, as the latter process is believed to proceed through electron impact excitation, but it is not clear from the literature which excitation channels effectively lead to dissociation. Therefore, the present paper discusses the effect of different electron impact dissociation cross sections reported in the literature on the calculated CO2 conversion, for a dielectric barrier discharge (DBD) and a microwave (MW) plasma. Comparison is made to experimental data for the DBD case, to elucidate which cross section might be the most realistic. This comparison reveals that the cross sections proposed by Itikawa and by Polak and Slovetsky both seem to underestimate the CO2 conversion. The cross sections recommended by Phelps with thresholds of 7 eV and 10.5 eV yield a CO2 conversion only slightly lower than the experimental data, but the sum of both cross sections overestimates the values, indicating that these cross sections represent dissociation, but most probably also include other (pure excitation) channels. Our calculations indicate that the choice of the electron impact dissociation cross section is crucial for the DBD, where this process is the dominant mechanism for CO2 conversion. In the MW plasma, it is only significant at pressures up to 100 mbar, while it is of minor importance for higher pressures, when dissociation proceeds mainly through collisions of CO2 with heavy particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000384030600001	Publication Date	2016-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	57	Open Access
	Notes	The authors would like to thank R Snoeckx and S Heijkers for the interesting discussions. This research was supported by the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement no. 606889, the European Marie Skłodowska-Curie Individual Fellowship project ‘GlidArc’ within Horizon2020, the FWO project (grant G.0383.16N), and the Network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (PSI-IAP7), supported by the Belgian Science Policy Office (BELSPO). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. VG was partially supported by the Portuguese FCT— Fundação para a Ci			Approved	Most recent IF: 3.302
	Call Number	c:irua:135070			Serial	4111
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	Author	Tinck, S.; Tillocher, T.; Dussart, R.; Neyts, E.C.; Bogaerts, A.
	Title	Elucidating the effects of gas flow rate on an SF₆inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation			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	385201
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Experiments show that the etch rate of Si with SF6 inductively coupled plasma (ICP) is significantly influenced by the absolute gas flow rate in the range of 50–600 sccm, with a maximum at around 200 sccm. Therefore, we numerically investigate the effects of the gas flow rate on the bulk plasma properties and on the etch rate, to obtain more insight in the underlying reasons of this effect. A hybrid Monte Carlo—fluid model is applied to simulate an SF6 ICP. It is found that the etch rate is influenced by two simultaneous effects: (i) the residence time of the gas and (ii) the temperature profile of the plasma in the ICP volume, resulting indeed in a maximum etch rate at 200 sccm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000384095900011	Publication Date	2016-08-24
	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	1	Open Access
	Notes	We are very grateful to Mark Kushner for providing the computational model. The Fund for Scientific Research Flanders (FWO; grant no. 0880.212.840) is acknowledged for financial support of this work. The work was carried out in part 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 University of Antwerp.			Approved	Most recent IF: 2.588
	Call Number	c:irua:134867			Serial	4108
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	Author	Huygh, S.; Bogaerts, A.; Neyts, E.C.
	Title	How Oxygen Vacancies Activate CO₂ Dissociation on TiO₂ Anatase (001)			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	21659-21669
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration. CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol, corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000384626800055	Publication Date	2016-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	49	Open Access
	Notes	Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was carried out 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: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:136164			Serial	4291
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	Author	Bruggeman, P.J.; Kushner, M.J.; Locke, B.R.; Gardeniers, J.G.E.; Graham, W.G.; Graves, D.B.; Hofman-Caris, R.C.H.M.; Maric, D.; Reid, J.P.; Ceriani, E.; Fernandez Rivas, D.; Foster, J.E.; Garrick, S.C.; Gorbanev, Y.; Hamaguchi, S.; Iza, F.; Jablonowski, H.; Klimova, E.; Kolb, J.; Krcma, F.; Lukes, P.; Machala, Z.; Marinov, I.; Mariotti, D.; Mededovic Thagard, S.; Minakata, D.; Neyts, E.C.; Pawlat, J.; Petrovic, Z.L.; Pflieger, R.; Reuter, S.; Schram, D.C.; Schröter, S.; Shiraiwa, M.; Tarabová, B.; Tsai, P.A.; Verlet, J.R.R.; von Woedtke, T.; Wilson, K.R.; Yasui, K.; Zvereva, G.
	Title	Plasma–liquid interactions: a review and roadmap			Type	A1 Journal article
	Year	2016	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	25	Issue	5	Pages	053002
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma–liquid interactions represent a growing interdisciplinary area of research involving plasma science, fluid dynamics, heat and mass transfer, photolysis, multiphase chemistry and aerosol science. This review provides an assessment of the state-of-the-art of this multidisciplinary area and identifies the key research challenges. The developments in diagnostics, modeling and further extensions of cross section and reaction rate databases that are necessary to address these challenges are discussed. The review focusses on nonequilibrium plasmas.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000384715400001	Publication Date	2016-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	460	Open Access
	Notes	This manuscript originated from discussions at the Lorentz Center Workshop ‘Gas/Plasma–Liquid Interface: Transport, Chemistry and Fundamental Data’ that took place at the Lorentz Center, Leiden University in the Netherlands from August 4, through August 8, 2014, and follow-up discussions since the workshop. All authors acknowledge the support of the Lorentz Center, the COST action TD1208 (Electrical Discharges with Liquids for Future Applications) and the Royal Dutch Academy of Sciences for their financial support. PJB, MJK, DBG and JEF acknowledge the support of the ‘Center on Control of Plasma Kinetics’ of the United States Department of Energy Office of Fusion Energy Science (DE-SC0001319). In addition, PJB and BRL acknowledge the support of the National Science Foundation (PHY 1500135 and CBET 1236225, respectively). In addition the enormous help of Mrs. Victoria Piorek (University of Minnesota) in the formatting of the final document including the references is gratefully acknowledged.			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @ c:irua:144654			Serial	4628
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	Author	Attri, P.; Yusupov, M.; Park, J.H.; Lingamdinne, L.P.; Koduru, J.R.; Shiratani, M.; Choi, E.H.; Bogaerts, A.
	Title	Mechanism and comparison of needle-type non-thermal direct and indirect atmospheric pressure plasma jets on the degradation of dyes			Type	A1 Journal article
	Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	6	Issue	6	Pages	34419
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Purified water supply for human use, agriculture and industry is the major global priority nowadays. The advanced oxidation process based on atmospheric pressure non-thermal plasma (NTP) has been used for purification of wastewater, although the underlying mechanisms of degradation of organic pollutants are still unknown. In this study we employ two needle-type atmospheric pressure non-thermal plasma jets, i.e., indirect (ID-APPJ) and direct (D-APPJ) jets operating at Ar feed gas, for the treatment of methylene blue, methyl orange and congo red dyes, for two different times (i.e., 20 min and 30 min). Specifically, we study the decolorization/degradation of all three dyes using the above mentioned plasma sources, by means of UV-Vis spectroscopy, HPLC and a density meter. We also employ mass spectroscopy to verify whether only decolorization or also degradation takes place after treatment of the dyes by the NTP jets. Additionally, we analyze the interaction of OH radicals with all three dyes using reactive molecular dynamics simulations, based on the density functional-tight binding method. This investigation represents the first report on the degradation of these three different dyes by two types of NTP setups, analyzed by various methods, and based on both experimental and computational studies.
	Address	Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000385172300001	Publication Date	2016-10-06
	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	23	Open Access
	Notes	We gratefully acknowledge the grant received from the SRC program of the National Research Foundation of Korea (NRF), funded by the Korean Government (MEST) (No. 20100029418). PA is thankful to FY 2015 Japan Society for the Promotion of Science (JSPS) invitation fellowship. This work was partly supported by MEXT KAKENHI Grant Number 24108009 and JSPS KAKENHI Grant Number JP16H03895. M. Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA.			Approved	Most recent IF: 4.259
	Call Number	PLASMANT @ plasmant @ c:irua:135847			Serial	4283
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	Author	Wang, W.; Bogaerts, A.
	Title	Effective ionisation coefficients and critical breakdown electric field of CO₂at elevated temperature: effect of excited states and ion kinetics			Type	A1 Journal article
	Year	2016	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	25	Issue	25	Pages	055025
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Electrical breakdown by the application of an electric field occurs more easily in hot gases than in cold gases because of the extra electron-species interactions that occur as a result of dissociation, ionization and excitation at higher temperature. This paper discusses some overlooked physics and clarifies inaccuracies in the evaluation of the effective ionization coefficients and the critical reduced breakdown electric field of CO2 at elevated temperature, considering the influence of excited states and ion kinetics. The critical reduced breakdown electric field is obtained by balancing electron generation and loss mechanisms using the electron energy distribution function (EEDF) derived from the Boltzmann transport equation under the two-term approximation. The equilibrium compositions of the hot gas mixtures are determined based on Gibbs free energy minimization considering the ground states as well as vibrationally and electronically excited states as independent species, which follow a Boltzmann distribution with a fixed excitation temperature. The interaction cross sections between electrons and the excited species, not reported previously, are properly taken into account. Furthermore, the ion kinetics, including electron–ion recombination, associative electron detachment, charge transfer and ion conversion into stable negative ion clusters, are also considered. Our results indicate that the excited species lead to a greater population of high-energy electrons at higher gas temperature and this affects the Townsend rate coefficients (i.e. of electron impact ionization and attachment), but the critical reduced breakdown electric field strength of CO2 is only affected when also properly accounting for the ion kinetics. Indeed, the latter greatly influences the effective ionization coefficients and hence the critical reduced breakdown electric field at temperatures above 1500 K. The rapid increase of the dissociative electron attachment cross-section of molecular oxygen with rising vibrational quantum number leads to a larger electron loss rate and this enhances the critical reduced breakdown electric field strength in the temperature range where the concentration of molecular oxygen is relatively high. The results obtained in this work show reasonable agreement with experimental results from literature, and are important for the evaluation of the dielectric strength of CO2 in a highly reactive environment at elevated temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385494000006	Publication Date	2016-09-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	3	Open Access
	Notes	Skłodowska-Curie Individual Fellowship ‘GlidArc’ within Horizon2020 (Grant No.657304) and the FWO project (grant G.0383.16N). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA.			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @ c:irua:135515			Serial	4281
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	Author	Wang, W.; Berthelot, A.; Kolev, S.; Tu, X.; Bogaerts, A.
	Title	CO₂ conversion in a gliding arc plasma: 1D cylindrical discharge model			Type	A1 Journal article
	Year	2016	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	25	Issue	25	Pages	065012
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	CO 2 conversion by a gliding arc plasma is gaining increasing interest, but the underlying mechanisms for an energy-efficient process are still far from understood. Indeed, the chemical complexity of the non-equilibrium plasma poses a challenge for plasma modeling due to the huge computational load. In this paper, a one-dimensional (1D) gliding arc model is developed in a cylindrical frame, with a detailed non-equilibrium CO 2 plasma chemistry set, including the CO 2 vibrational kinetics up to the dissociation limit. The model solves a set of time- dependent continuity equations based on the chemical reactions, as well as the electron energy balance equation, and it assumes quasi-neutrality in the plasma. The loss of plasma species and heat due to convection by the transverse gas flow is accounted for by using a characteristic frequency of convective cooling, which depends on the gliding arc radius, the relative velocity of the gas flow with respect to the arc and on the arc elongation rate. The calculated values for plasma density and plasma temperature within this work are comparable with experimental data on gliding arc plasma reactors in the literature. Our calculation results indicate that excitation to the vibrational levels promotes efficient dissociation in the gliding arc, and this is consistent with experimental investigations of the gliding arc based CO 2 conversion in the literature. Additionally, the dissociation of CO 2 through collisions with O atoms has the largest contribution to CO 2 splitting under the conditions studied. In addition to the above results, we also demonstrate that lumping the CO 2 vibrational states can bring a significant reduction of the computational load. The latter opens up the way for 2D or 3D models with an accurate description of the CO 2 vibrational kinetics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386605100002	Publication Date	2016-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	3	Open Access
	Notes	This research was supported by the European Marie Skłodowska-Curie Individual Fellowship ‘GlidArc’ within Horizon2020 (Grant No. 657304) and by the FWO project (grant G.0383.16N). 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: 3.302
	Call Number	PLASMANT @ plasmant @ c:irua:135990			Serial	4286
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	Author	van den Broek, B.; Houssa, M.; Lu, A.; Pourtois, G.; Afanas'ev, V.; Stesmans, A.
	Title	Silicene nanoribbons on transition metal dichalcogenide substrates : effects on electronic structure and ballistic transport			Type	A1 Journal article
	Year	2016	Publication	Nano Research	Abbreviated Journal	Nano Res
	Volume	9	Issue	9	Pages	3394-3406
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work, a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green's functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386770300018	Publication Date	2016-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1998-0124	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.354	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 7.354
	Call Number	UA @ lucian @ c:irua:138210			Serial	4469
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	Author	De Bie, C.; van Dijk, J.; Bogaerts, A.
	Title	CO₂Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	25210-25224
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000387737900007	Publication Date	2016-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	16	Open Access
	Notes	Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:140082 c:irua:139167			Serial	4414
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	Author	Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A.
	Title	Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	25923-25934
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls, and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus improve the applications of plasma catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000388429100029	Publication Date	2016-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	34	Open Access
	Notes	This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). This work was carried out in part 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 University of Antwerp.			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:138602			Serial	4319
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	Author	Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H.
	Title	Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity			Type	A1 Journal article
	Year	2017	Publication	Materials chemistry and physics	Abbreviated Journal	Mater Chem Phys
	Volume	186	Issue	186	Pages	353-364
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000390621200044	Publication Date	2016-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0254-0584	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.084	Times cited	17	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.084
	Call Number	UA @ lucian @ c:irua:140333			Serial	4465
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	Author	Van der Paal, J.; Verheyen, C.; Neyts, E.C.; Bogaerts, A.
	Title	Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity			Type	A1 Journal article
	Year	2017	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	7	Issue	7	Pages	39526
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In recent years, the ability of cold atmospheric pressure plasmas (CAPS) to selectively induce cell death in cancer cells has been widely established. This selectivity has been assigned to the reactive oxygen and nitrogen species (RONS) created in CAPs. To provide new insights in the search for an explanation for the observed selectivity, we calculate the transfer free energy of multiple ROS across membranes containing a varying amount of cholesterol. The cholesterol fraction is investigated as a selectivity parameter because membranes of cancer cells are known to contain lower fractions of cholesterol compared to healthy cells. We find that cholesterol has a significant effect on the permeation of reactive species across a membrane. Indeed, depending on the specific reactive species, an increasing cholesterol fraction can lead to (i) an increase of the transfer free energy barrier height and width, (ii) the formation of a local free energy minimum in the center of the membrane and (iii) the creation of extra free energy barriers due to the bulky sterol rings. In the context of plasma oncology, these observations suggest that the increased ingress of RONS in cancer cells can be explained by the decreased cholesterol fraction of their cell membrane.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000391306900001	Publication Date	2017-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	27	Open Access	OpenAccess
	Notes	The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number 11U5416N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 4.259
	Call Number	PLASMANT @ plasmant @ c:irua:139512			Serial	4340
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	Author	Heyne, M.H.; de Marneffe, J.-F.; Delabie, A.; Caymax, M.; Neyts, E.C.; Radu, I.; Huyghebaert, C.; De Gendt, S.
	Title	Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon			Type	A1 Journal article
	Year	2017	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	28	Issue	28	Pages	04LT01
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a method for area selective deposition of 2D WS2 nanoribbons with tunable thickness on a dielectric substrate. The process is based on a complete conversion of a prepatterned, H-terminated Si layer to metallic W by WF6, followed by in situ sulfidation by H2S. The reaction process, performed at 450 degrees C, yields nanoribbons with lateral dimension down to 20 nm and with random basal plane orientation. The thickness of the nanoribbons is accurately controlled by the thickness of the pre-deposited Si layer. Upon rapid thermal annealing at 900 degrees C under inert gas, the WS2 basal planes align parallel to the substrate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000391445100001	Publication Date	2016-12-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	13	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.44
	Call Number	UA @ lucian @ c:irua:140382			Serial	4471
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	Author	Laroussi, M.; Bogaerts, A.; Barekzi, N.
	Title	Plasma processes and polymers third special issue on plasma and cancer			Type	Editorial
	Year	2016	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	13	Issue	13	Pages	1142-1143
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393131600001	Publication Date	2016-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @ c:irua:141546			Serial	4474
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	Author	Vermeylen, S.; De Waele, J.; Vanuytsel, S.; De Backer, J.; Van der Paal, J.; Ramakers, M.; Leyssens, K.; Marcq, E.; Van Audenaerde, J.; L. J. Smits, E.; Dewilde, S.; Bogaerts, A.
	Title	Cold atmospheric plasma treatment of melanoma and glioblastoma cancer cells			Type	A1 Journal article
	Year	2016	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	13	Issue	13	Pages	1195-1205
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, two types of melanoma and glioblastoma cancer cell lines are treated with cold atmospheric plasma to assess the effect of several parameters on the cell viability. The cell viability decreases with treatment duration and time until analysis in all cell lines with varying sensitivity. The majority of dead cells stains both AnnexinV (AnnV) and propidium iodide, indicating that the plasma-treated non-viable cells are mostly late apoptotic or necrotic. Genetic mutations might be involved in the response to plasma. Comparing the effects of two gas mixtures, as well as indirect plasma-activated medium versus direct treatment, gives different results per cell line. In conclusion, this study confirms the potential of plasma for cancer therapy and emphasizes the influence of experimental parameters on therapeutic outcome.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393131600007	Publication Date	2016-10-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	26	Open Access
	Notes	The authors acknowledge the University of Antwerp for providing research funds. The authors are very grateful to V. Schulz-von der Gathen and J. Benedikt (Bochum University) for providing the COST RF plasma jet. The authors would also like to thank Eva Santermans (University of Hasselt) for statistical advice. J. De Waele, J. Van Audenaerde and J. Van der Paal are research fellows of the Research Foundation Flanders (fellowship numbers: 1121016N, 1S32316N and 11U5416N), E. Marcq of Flanders Innovation & Entrepreneurship (fellowship number: 141433).			Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @ c:irua:138722			Serial	4328
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	Author	Neyts, E.C.; Brault, P.
	Title	Molecular Dynamics Simulations for Plasma-Surface Interactions: Molecular Dynamics Simulations…			Type	A1 Journal article
	Year	2017	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	14	Issue	14	Pages	1600145
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-surface interactions are in general highly complex due to the interplay of many concurrent processes. Molecular dynamics simulations provide insight in some of these processes, subject to the accessible time and length scales, and the availability of suitable force fields. In this introductory tutorial-style review, we aim to describe the current capabilities and limitations of molecular dynamics simulations in this field, restricting ourselves to low-temperature nonthermal plasmas. Attention is paid to the simulation of the various fundamental processes occurring, including sputtering, etching, implantation, and deposition, as well as to what extent the basic plasma components can be accounted for, including ground state and excited species, electric fields, ions, photons, and electrons. A number of examples is provided, giving an bird’s eye overview of the current state of the field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393184600009	Publication Date	2016-09-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	13	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @ c:irua:141758			Serial	4488
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	Author	Bal, K.M.; Cautereels, J.; Blockhuys, F.
	Title	Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R₂P-N=S=N-PR₂ and R₂P-N=S=N-AsR₂			Type	A1 Journal article
	Year	2017	Publication	Journal of molecular structure	Abbreviated Journal	J Mol Struct
	Volume	1132	Issue		Pages	102-108
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000393254400015	Publication Date	2016-08-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2860	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.753	Times cited		Open Access	Not_Open_Access: Available from 03.10.2019
	Notes				Approved	Most recent IF: 1.753
	Call Number	UA @ lucian @ c:irua:145533			Serial	4726
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	Author	Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M.
	Title	On the electrostatic control achieved in transistors based on multilayered MoS₂ : a first-principles study			Type	A1 Journal article
	Year	2017	Publication	Journal of applied physics	Abbreviated Journal
	Volume	121	Issue	4	Pages	044505
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393480100030	Publication Date	2017-01-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	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:152673			Serial	8329
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	Author	Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
	Title	Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host			Type	A1 Journal article
	Year	2017	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	7	Issue	7	Pages	4453-4459
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393751300030	Publication Date	2017-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.108	Times cited	9	Open Access	OpenAccess
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ;			Approved	Most recent IF: 3.108
	Call Number	UA @ lucian @ c:irua:141543			Serial	4528
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	Author	Sun, S.R.; Wang, H.X.; Mei, D.H.; Tu, X.; Bogaerts, A.
	Title	CO2 conversion in a gliding arc plasma: Performance improvement based on chemical reaction modeling			Type	A1 Journal article
	Year	2017	Publication	Journal of CO2 utilization	Abbreviated Journal	J Co2 Util
	Volume	17	Issue	17	Pages	220-234
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	CO2 conversion into value-added chemicals is gaining increasing interest in recent years, and a gliding arc plasma has great potential for this purpose, because of its high energy efficiency. In this study, a chemical reaction kinetics model is presented to study the CO2 splitting in a gliding arc discharge. The calculated conversion and energy efficiency are in good agreement with experimental data in a range of different operating conditions. Therefore, this reaction kinetics model can be used to elucidate the dominant chemical reactions contributing to CO2 destruction and formation. Based on this reaction pathway analysis, the restricting factors for CO2 conversion are figured out, i.e., the reverse reactions and the small treated gas fraction. This allows us to propose some solutions in order to improve the CO2 conversion, such as decreasing the gas temperature, by using a high frequency discharge, or increasing the power density, by using a micro-scale gliding arc reactor, or by removing the reverse reactions, which could be realized in practice by adding possible scavengers for O atoms, such as CH4. Finally, we compare our results with other types of plasmas in terms of conversion and energy efficiency, and the results illustrate that gliding arc discharges are indeed quite promising for CO2 conversion, certainly when keeping in mind the possible solutions for further performance improvement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393928500023	Publication Date	2016-12-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.292	Times cited	41	Open Access	Not_Open_Access
	Notes	We acknowledge financial 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) and the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N). The calculations were carried out 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. This work is also supported by National Natural Science Foundation of China (grant nos. 11275021, 11575019). S R Sun thanks the financial support from the China Scholarship Council (CSC).			Approved	Most recent IF: 4.292
	Call Number	PLASMANT @ plasmant @ c:irua:138986			Serial	4332
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	Author	Shirazi, M.; Neyts, E.C.; Bogaerts, A.
	Title	DFT study of Ni-catalyzed plasma dry reforming of methane			Type	A1 Journal article
	Year	2017	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	205	Issue	205	Pages	605-614
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393931000063	Publication Date	2017-01-05
	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	26	Open Access	OpenAccess
	Notes	Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish			Approved	Most recent IF: 9.446
	Call Number	PLASMANT @ plasmant @ c:irua:139514			Serial	4343
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	Author	Wang, W.; Kong, L.; Geng, J.; Wei, F.; Xia, G.
	Title	Wall ablation of heated compound-materials into non-equilibrium discharge plasmas			Type	A1 Journal article
	Year	2017	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	50	Issue	7	Pages	074005
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000394097200001	Publication Date	2017-01-24
	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	19	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.588
	Call Number	UA @ lucian @ c:irua:141965			Serial	4702
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	Author	Snoeckx, R.; Ozkan, A.; Reniers, F.; Bogaerts, A.
	Title	The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	409-424
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000394571900012	Publication Date	2016-11-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.226	Times cited	25	Open Access	OpenAccess
	Notes	The authors acknowledge financial support from the Inter-university Attraction Pole (IAP; grant number IAP-VII/12, P7/34) program “PSI-Physical Chemistry of Plasma-Surface Interactions”, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO; grant number G.0066.12N). This work was performed in part 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 University of Antwerp. We also would like to thank the financial support given by “Fonds David et Alice Van Buuren”. Finally, we are very grateful to M. Kushner for providing the Global kin code, to T. Dufour for his support during the experiments, and to R. Aerts for his support during the model development.			Approved	Most recent IF: 7.226
	Call Number	PLASMANT @ plasmant @ c:irua:139880			Serial	4412
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	Author	Ozkan, A.; Bogaerts, A.; Reniers, F.
	Title	Routes to increase the conversion and the energy efficiency in the splitting of CO₂by a dielectric barrier discharge			Type	A1 Journal article
	Year	2017	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	50	Issue	50	Pages	084004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Here, we present routes to increase CO2 conversion into CO using an atmospheric pressure dielectric-barrier discharge. The change in conversion as a function of simple plasma parameters, such as power, flow rate, but also frequency, on-and-off power pulse, thickness and the chemical nature of the dielectric, wall and gas temperature, are described. By means of an in-depth electrical characterization of the discharge (effective plasma voltage, dielectric voltage, plasma current, number and lifetime of the microdischarges), combined with infrared analysis of the walls of the reactor, optical emission spectroscopy for the gas temperature, and mass spectrometry for the CO2 conversion, we propose a global interpretation of the effect of all the experimental parameters on the conversion and efficiency of the reaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395400700001	Publication Date	2017-01-30
	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	28	Open Access	OpenAccess
	Notes	The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Interuniversity Attraction Pole) program PSIPhysical Chemistry of Plasma–Surface Interaction financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by the Fonds David et Alice Van Buuren.			Approved	Most recent IF: 2.588
	Call Number	PLASMANT @ plasmant @ c:irua:140093			Serial	4415
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	Author	Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C.
	Title	How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching			Type	A1 Journal article
	Year	2017	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	9	Issue	9	Pages	1653-1661
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395422800036	Publication Date	2016-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	6	Open Access	OpenAccess
	Notes	U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations.			Approved	Most recent IF: 7.367
	Call Number	PLASMANT @ plasmant @ c:irua:140091			Serial	4417
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	Author	Lu, A.K.A.; Houssa, M.; Radu, I.P.; Pourtois, G.
	Title	Toward an understanding of the electric field-induced electrostatic doping in van der Waals heterostructures : a first-principles study			Type	A1 Journal article
	Year	2017	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	9	Issue	8	Pages	7725-7734
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Since the discovery of graphene, a broad range of two-dimensional (2D) materials has captured the attention of the scientific communities. Materials, such as hexagonal boron nitride (hBN) and the transition metal dichalcogenides (TMDs) family, have shown promising semiconducting and insulating properties that are very appealing for the semiconductor industry. Recently, the possibility of taking advantage of the properties of 2D-based heterostructures has been investigated for low-power nanoelectronic applications. In this work, we aim at evaluating the relation between the nature of the materials used in such heterostructures and the amplitude of the layer-to-layer charge transfer induced by an external electric field, as is typically present in nanoelectronic gated devices. A broad range of combinations of TMDs, graphene, and hBN has been investigated using density functional theory. Our results show that the electric field induced charge transfer strongly depends on the nature of the 2D materials used in the van der Waals heterostructures and to a lesser extent on the relative orientation of the materials in the structure. Our findings contribute to the building of the fundamental understanding required to engineer electrostatically the doping of 2D materials and to establish the factors that drive the charge transfer mechanisms in electron tunneling-based devices. These are key ingredients for the development of 2D -based nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395494200119	Publication Date	2017-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	10	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 7.504
	Call Number	UA @ lucian @ c:irua:142483			Serial	4696
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	Author	Bogaerts, A.; Aghaei, M.
	Title	Inductively coupled plasma-mass spectrometry: insights through computer modeling			Type	A1 Journal article
	Year	2017	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	32	Issue	32	Pages	233-261
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395529800002	Publication Date	2016-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	14	Open Access	OpenAccess
	Notes	The authors are very grateful to H. Lindner for the initial model development and for the many interesting discussions. They also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO; Grant number 6713). The calculations were carried out 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: 3.379
	Call Number	PLASMANT @ plasmant @ c:irua:140074			Serial	4416
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	Author	Friedman, P.C.; Miller, V.; Fridman, G.; Lin, A.; Fridman, A.
	Title	Successful treatment of actinic keratoses using nonthermal atmospheric pressure plasma : a case series			Type	L1 Letter to the editor
	Year	2017	Publication	Journal of the American Academy of Dermatology	Abbreviated Journal
	Volume	76	Issue	2	Pages	349-350
	Keywords	L1 Letter to the editor; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000396905000041	Publication Date	2017-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0190-9622	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:155655			Serial	8617
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	Author	Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
	Title	Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	121	Pages	5787-5799
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000396969900037	Publication Date	2017-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	5	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G012413N ;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @ c:irua:142202			Serial	4537
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	Author	Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A.
	Title	Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes			Type	A1 Journal article
	Year	2017	Publication	Biochimica et biophysica acta : G : general subjects	Abbreviated Journal	Bba-Gen Subjects
	Volume	1861	Issue	1861	Pages	839-847
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability. Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane. Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage. General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000397366200012	Publication Date	2017-01-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-4165	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.702	Times cited		Open Access	OpenAccess
	Notes	This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out 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 Flem			Approved	Most recent IF: 4.702
	Call Number	PLASMANT @ plasmant @ c:irua:140095			Serial	4413
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