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	Author	Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G.
	Title	A systematic study of various 2D materials in the light of defect formation and oxidation			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	3	Pages	1089-1099
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000456147000009	Publication Date	2018-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:156715			Serial	5267
Permanent link to this record



	Author	Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Loo, R.; Vandervorst, W.
	Title	Evolution of phosphorus-vacancy clusters in epitaxial germanium			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	2	Pages	025701
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The E centers (dopant-vacancy pairs) play a significant role in dopant deactivation in semiconductors. In order to gain insight into dopant-defect interactions during epitaxial growth of in situ phosphorus doped Ge, positron annihilation spectroscopy, which is sensitive to open-volume defects, was performed on Ge layers grown by chemical vapor deposition with different concentrations of phosphorus (similar to 1 x 10(18)-1 x 10(20) cm(-3)). Experimental results supported by first-principles calculations based on the two component density-functional theory gave evidence for the existence of mono-vacancies decorated by several phosphorus atoms as the dominant defect type in the epitaxial Ge. The concentration of vacancies increases with the amount of P-doping. The number of P atoms around the vacancy also increases, depending on the P concentration. The evolution of P-n-V clusters in Ge contributes significantly to the dopant deactivation. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455922100057	Publication Date	2019-01-08
	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	2.068	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:156722			Serial	5274
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	Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A.
	Title	Atmospheric pressure glow discharge for CO₂ conversion : model-based exploration of the optimum reactor configuration			Type	A1 Journal article
	Year	2019	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	362	Issue	362	Pages	830-841
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457863500084	Publication Date	2019-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	4	Open Access	Not_Open_Access: Available from 15.10.2019
	Notes				Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:157459			Serial	5269
Permanent link to this record



	Author	Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
	Title	Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study			Type	A1 Journal article
	Year	2019	Publication	Computational materials science	Abbreviated Journal	Comp Mater Sci
	Volume	159	Issue	159	Pages	228-234
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457856900023	Publication Date	2018-12-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.292	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.292
	Call Number	UA @ admin @ c:irua:157480			Serial	5272
Permanent link to this record



	Author	Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A.
	Title	Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	8	Pages	4117-4121
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461722500001	Publication Date	2019-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	4	Open Access	Not_Open_Access: Available from 31.01.2020
	Notes	H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ;			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:157688			Serial	5167
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	Author	Grubova, I.Y.
	Title	Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications			Type	Doctoral thesis
	Year	2018	Publication		Abbreviated Journal
	Volume		Issue		Pages	251 p.
	Keywords	Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:158087			Serial	7760
Permanent link to this record



	Author	Liu, M.; Yi, Y.; Wang, L.; Guo, H.; Bogaerts, A
	Title	Hydrogenation of Carbon Dioxide to Value-Added Chemicals by Heterogeneous Catalysis and Plasma Catalysis			Type	A1 Journal article
	Year	2019	Publication	Catalysts	Abbreviated Journal	Catalysts
	Volume	9	Issue	3	Pages	275
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Due to the increasing emission of carbon dioxide (CO2), greenhouse effects are becoming more and more severe, causing global climate change. The conversion and utilization of CO2 is one of the possible solutions to reduce CO2 concentrations. This can be accomplished, among other methods, by direct hydrogenation of CO2, producing value-added products. In this review, the progress of mainly the last five years in direct hydrogenation of CO2 to value-added chemicals (e.g., CO, CH4, CH3OH, DME, olefins, and higher hydrocarbons) by heterogeneous catalysis and plasma catalysis is summarized, and research priorities for CO2 hydrogenation are proposed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000465012800055	Publication Date	2019-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4344	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.082	Times cited		Open Access	OpenAccess
	Notes	Fundamental Research Funds for the Central Universities of China , DUT18JC42 32249 ; National Natural Science Foundation of China , 21503032 ; PetroChina Innovation Foundation , 2018D-5007-0501 ;			Approved	Most recent IF: 3.082
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:158094			Serial	5162
Permanent link to this record



	Author	Ghimire, B.; Szili, E.J.; Lamichhane, P.; Short, R.D.; Lim, J.S.; Attri, P.; Masur, K.; Weltmann, K.-D.; Hong, S.-H.; Choi, E.H.
	Title	The role of UV photolysis and molecular transport in the generation of reactive species in a tissue model with a cold atmospheric pressure plasma jet			Type	A1 Journal article
	Year	2019	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	114	Issue	9	Pages	093701
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric pressure plasma jets (plasma) operated in ambient air provide a rich source of reactive oxygen and nitrogen species (RONS), which are known to influence biological processes important in disease. In the plasma treatment of diseased tissue such as subcutaneous cancer tumors, plasma RONS need to first traverse an interface between the plasma-skin surface and second be transported to millimeter depths in order to reach deep-seated diseased cells. However, the mechanisms in the plasma generation of RONS within soft tissues are not understood. In this study, we track the plasma jet delivery of RONS into a tissue model target and we delineate two processes: through target delivery of RONS generated (primarily) in the plasma jet and in situ RONS generation by UV photolysis within the target. We demonstrate that UV photolysis promotes the rapid generation of RONS in the tissue model target’s surface after which the RONS are transported to millimeter depths via a slower molecular process. Our results imply that the flux of UV photons from plasma jets is important for delivering RONS through seemingly impenetrable barriers such as skin. The findings have implications not only in treatments of living tissues but also in the functionalization of soft hydrated biomaterials such as hydrogels and extracellular matrix derived tissue scaffolds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460820600048	Publication Date	2019-03-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	12	Open Access	Not_Open_Access
	Notes	National Research Foundation of Korea, NRF-2016K1A4A3914113 ; Australian Research Council, DP16010498 ; This work was supported by the National Research Foundation of Korea (NRF) Grant No. NRF-2016K1A4A3914113 and in part by Kwangwoon University 2018, Korea. E.J.S., S.-H.H., and R.D.S. wish to thank the Australian Research Council for partially supporting this research through Discovery Project No. DP16010498 and UniSA through the Vice Chancellor Development Fund.			Approved	Most recent IF: 3.411
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:158111			Serial	5159
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	Author	Bal, K.M.; Neyts, E.C.
	Title	Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	10	Pages	6141-6147
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron aﬃnity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and eﬃciency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461537400035	Publication Date	2019-03-14
	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	Not_Open_Access: Available from 21.02.2020
	Notes	Fonds Wetenschappelijk Onderzoek, 11V8915N ;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:158117			Serial	5160
Permanent link to this record



	Author	Ramakers, M.
	Title	Using a gliding arc plasmatron for CO2 conversion : the future in industry?			Type	Doctoral thesis
	Year	2019	Publication		Abbreviated Journal
	Volume		Issue		Pages	235 p.
	Keywords	Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:158254			Serial	5282
Permanent link to this record



	Author	Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
	Title	Transport of cystine across xC-antiporter			Type	A1 Journal article
	Year	2019	Publication	Archives of biochemistry and biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	664	Issue		Pages	117-126
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461411200014	Publication Date	2019-02-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.165	Times cited	3	Open Access	OpenAccess
	Notes	Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. 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 UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript.			Approved	Most recent IF: 3.165
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:158571			Serial	5183
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	Author	Michielsen, I.; Uytdenhouwen, Y.; Bogaerts, A.; Meynen, V.
	Title	Altering conversion and product selectivity of dry reforming of methane in a dielectric barrier discharge by changing the dielectric packing material			Type	A1 Journal article
	Year	2019	Publication	Catalysts	Abbreviated Journal	Catalysts
	Volume	9	Issue	1	Pages	51
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We studied the influence of dense, spherical packing materials, with different chemical compositions, on the dry reforming of methane (DRM) in a dielectric barrier discharge (DBD) reactor. Although not catalytically activated, a vast effect on the conversion and product selectivity could already be observed, an influence which is often neglected when catalytically activated plasma packing materials are being studied. The alpha-Al2O3 packing material of 2.0-2.24 mm size yields the highest total conversion (28%), as well as CO2 (23%) and CH4 (33%) conversion and a high product fraction towards CO (similar to 70%) and ethane (similar to 14%), together with an enhanced CO/H-2 ratio of 9 in a 4.5 mm gap DBD at 60 W and 23 kHz. gamma-Al2O3 is only slightly less active in total conversion (22%) but is even more selective in products formed than alpha-Al2O3 BaTiO3 produces substantially more oxygenated products than the other packing materials but is the least selective in product fractions and has a clear negative impact on CO2 conversion upon addition of CH4. Interestingly, when comparing to pure CO2 splitting and when evaluating differences in products formed, significantly different trends are obtained for the packing materials, indicating a complex impact of the presence of CH4 and the specific nature of the packing materials on the DRM process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459732000051	Publication Date	2019-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4344	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
	Impact Factor	3.082	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.082
	Call Number	UA @ admin @ c:irua:158666			Serial	5268
Permanent link to this record



	Author	Clima, S.; McMitchell, S.R.C.; Florent, K.; Nyns, L.; Popovici, M.; Ronchi, N.; Di Piazza, L.; Van Houdt, J.; Pourtois, G.
	Title	First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf_1-xZr_xO₂ for FEFET applications			Type	P1 Proceeding
	Year	2018	Publication	2018 Ieee International Electron Devices Meeting (iedm)	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459882300073	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-72811-987-8; 978-1-72811-987-8	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:158693			Serial	7972
Permanent link to this record



	Author	Sankaran, K.; Swerts, J.; Carpenter, R.; Couet, S.; Garello, K.; Evans, R.F.L.; Rao, S.; Kim, W.; Kundu, S.; Crotti, D.; Kar, G.S.; Pourtois, G.
	Title	Evidence of magnetostrictive effects on STT-MRAM performance by atomistic and spin modeling			Type	P1 Proceeding
	Year	2018	Publication	2018 Ieee International Electron Devices Meeting (iedm)	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	For the first time, we demonstrate, using an atomistic description of a 30nm diameter spin-transfer-torque magnetic random access memories (STT-MRAM), that the difference in mechanical properties of its sub-nanometer layers induces a high compressive strain in the magnetic tunnel junction (MTJ) and leads to a detrimental magnetostrictive effect. Our model explains the issues met in engineering the electrical and magnetic performances in scaled STT-MRAM devices. The resulting high compressive strain built in the stack, particularly in the MgO tunnel barrier (t-MgO), and its associated non-uniform atomic displacements, impacts on the quality of the MTJ interface and leads to strain relieve mechanisms such as surface roughness and adhesion issues. We illustrate that the strain gradient induced by the different materials and their thicknesses in the stacks has a negative impact on the tunnel magneto-resistance (TMR), on the magnetic nucleation process and on the STT-MRAM performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459882300147	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-72811-987-8; 978-1-72811-987-8	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:158694			Serial	7942
Permanent link to this record



	Author	Bogaerts, A.
	Title	Editorial Catalysts: Special Issue on Plasma Catalysis			Type	Editorial
	Year	2019	Publication	Catalysts	Abbreviated Journal	Catalysts
	Volume	9	Issue	2	Pages	196
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, N2 fixation for the synthesis of NH3 or NOx, and CH4 conversion into higher hydrocarbons or oxygenates [...]
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460702200090	Publication Date	2019-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4344	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.082	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.082
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159153			Serial	5166
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	Author	Razzokov, J.; Yusupov, M.; Bogaerts, A.
	Title	Oxidation destabilizes toxic amyloid beta peptide aggregation			Type	A1 Journal article
	Year	2019	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	9	Issue	1	Pages	5476
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The aggregation of insoluble amyloid beta (Aβ) peptides in the brain is known to trigger the onset of neurodegenerative diseases, such as Alzheimer’s disease. In spite of the massive number of investigations, the underlying mechanisms to destabilize the Aβ aggregates are still poorly understood. Some studies indicate the importance of oxidation to destabilize the Aβ aggregates. In particular, oxidation induced by cold atmospheric plasma (CAP) has demonstrated promising results in eliminating these toxic aggregates. In this paper, we investigate the effect of oxidation on the stability of an Aβ pentamer. By means of molecular dynamics simulations and umbrella sampling, we elucidate the conformational changes of Aβ pentamer in the presence of oxidized residues, and we estimate the dissociation free energy of the terminal peptide out of the pentamer form. The calculated dissociation free energy of the terminal peptide is also found to decrease with increasing oxidation. This indicates that Aβ pentamer aggregation becomes less favorable upon oxidation. Our study contributes to a better insight in one of the potential mechanisms for inhibition of toxic Aβ peptide aggregation, which is considered to be the main culprit to Alzheimer’s disease.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000462990000018	Publication Date	2019-04-02
	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	5	Open Access	OpenAccess
	Notes	M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant 1200216N and 1200219N. 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 @UA @ admin @ c:irua:159367			Serial	5182
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	Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	CO₂ activation on TiO₂-supported Cu₅ and Ni₅ nanoclusters : effect of plasma-induced surface charging			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	11	Pages	6516-6525
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000462260700024	Publication Date	2019-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:159422			Serial	5281
Permanent link to this record



	Author	Razzokov, J.
	Title	Molecular level simulations for plasma medicine applications			Type	Doctoral thesis
	Year	2019	Publication		Abbreviated Journal
	Volume		Issue		Pages	173 p.
	Keywords	Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:159654			Serial	5277
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
Permanent link to this record



	Author	Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A.
	Title	Nanosecond Pulsed Discharge for CO₂Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	19	Pages	12104-12116
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy eﬃciencies are in reasonable agreement with experimental results over a wide range of speciﬁc energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-eﬃcient CO2 conversion. A signiﬁcant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy eﬃciency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-eﬃcient CO2 conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468368800009	Publication Date	2019-05-16
	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	4	Open Access	Not_Open_Access: Available from 26.04.2020
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge ﬁnancial support from the Fund for Scientiﬁc Research, Flanders (FWO; Grant no. G.0383.16N).			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159976			Serial	5174
Permanent link to this record



	Author	Bogaerts, A.; Yusupov, M.; Razzokov, J.; Van der Paal, J.
	Title	Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling			Type	A1 Journal article
	Year	2019	Publication	Frontiers of Chemical Science and Engineering	Abbreviated Journal	Front Chem Sci Eng
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma is gaining increasing interest for cancer treatment, but the underlying mechanisms are not yet fully understood. Using computer simulations at the molecular level, we try to gain better insight in how plasma-generated reactive oxygen and nitrogen species (RONS) can penetrate through the cell membrane. Speciﬁcally, we compare the permeability of various (hydrophilic and hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation, and how it is hampered by higher concentrations of cholesterol in the cell membrane, and we illustrate the much higher permeability of H2O2 through aquaporin channels. Both mechanisms may explain the selective cytotoxic effect of plasma towards cancer cells. Finally, we also discuss the synergistic effect of plasma-induced oxidation and electric ﬁelds towards pore formation. Keywords plasma medicine, cancer treatment, computer modelling, cell membrane, reactive oxygen and nitrogen species
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468848400004	Publication Date	2019-03-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0179	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.712	Times cited	5	Open Access	Not_Open_Access: Available from 23.05.2020
	Notes	We acknowledge ﬁnancial support from the Research Foundation–Flanders (FWO; Grant Nos. 1200216N and 11U5416N). 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. We are also very thankful to R. Cordeiro for the very interesting discussions.			Approved	Most recent IF: 1.712
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159977			Serial	5172
Permanent link to this record



	Author	Uytdenhouwen, Y.; Bal, Km.; Michielsen, I.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A.
	Title	How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion			Type	A1 Journal article
	Year	2019	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	372	Issue		Pages	1253-1264
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as equilibrium constants, (overall) rate coefficients, and catalysis exist under plasma conditions. We specifically investigate the existence of a so-called partial chemical equilibrium (PCE), and how process parameters and packing properties influence this equilibrium, as well as the overall apparent rate coefficient, for CO2 splitting in a DBD plasma reactor. The results show that a PCE can be reached, and that the position of the equilibrium, in combination with the rate coefficient, greatly depends on the reactor parameters and operating conditions (i.e., power, pressure, and gap size). A higher power, higher pressure, or smaller gap size enhance both the equilibrium constant and the rate coefficient, although they cannot be independently tuned. Inserting a packing material (non-porous SiO2 and ZrO2 spheres) in the reactor reveals interesting gap/material effects, where the type of material dictates the position of the equilibrium and the rate (inhibition) independently. As a result, no apparent synergistic effect or plasma-catalytic behaviour was observed for the non-porous packing materials studied in this reaction. Within the investigated parameters, equilibrium conversions were obtained between 23 and 71%, while the rate coefficient varied between 0.027 s−1 and 0.17 s−1. This method of analysis can provide a more fundamental insight in the overall reaction kinetics of (catalytic) plasma-based gas conversion, in order to be able to distinguish plasma effects from true catalytic enhancement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000471670400116	Publication Date	2019-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	3	Open Access	Not_Open_Access: Available from 05.05.2021
	Notes	European Fund for Regional Development; FWOFWO, G.0254.14N ; University of Antwerp; FWO-FlandersFWO-Flanders, 11V8915N ; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. K. M. B. was funded as a PhD fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant 11V8915N.			Approved	Most recent IF: 6.216
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159979			Serial	5171
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	Author	Ramakers, M.; Heijkers, S.; Tytgat, T.; Lenaerts, S.; Bogaerts, A.
	Title	Combining CO2 conversion and N2 fixation in a gliding arc plasmatron			Type	A1 Journal article
	Year	2019	Publication	Journal of CO2 utilization	Abbreviated Journal	J Co2 Util
	Volume	33	Issue		Pages	121-130
	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	Industry needs a ﬂexible and eﬃcient technology to convert CO2 into useful products, which ﬁts in the Carbon Capture and Utilization (CCU) philosophy. Plasma technology is intensively being investigated for this purpose. A promising candidate is the gliding arc plasmatron (GAP). Waste streams of CO2 are often not pure and contain N2 as important impurity. Therefore, in this paper we provide a detailed experimental and computational study of the combined CO2 and N2 conversion in a GAP. Is it possible to take advantage of the presence of N2 in the mixture and to combine CO2 conversion with N2 ﬁxation? Our experiments and simulations reveal that N2 actively contributes to the process of CO2 conversion, through its vibrational levels. In addition, NO and NO2 are formed, with concentrations around 7000 ppm, which is slightly too low for valorization, but by improving the reactor design it must be possible to further increase their concentrations. Other NO-based molecules, in particular the strong greenhouse gas N2O, are not formed in the GAP, which is an important result. We also compare our results with those obtained in other plasma reactors to clarify the diﬀerences in underlying plasma processes, and to demonstrate the superiority of the GAP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000487274100013	Publication Date	2019-05-22
	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	3	Open Access	Not_Open_Access: Available from 23.05.2021
	Notes	Fund for Scientific Research Flanders, G.0383.16N ; Excellence of Science program of the Fund for Scientific Research, G0F9618N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge ﬁnancial support from the Fund for Scientiﬁc Research Flanders (FWO; Grant no. G.0383.16N) and the Excellence of Science program of the Fund for Scientiﬁc Research (FWO-FNRS; Grant no. G0F9618N; 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. Finally, we also want to thank Dr. Ramses Snoeckx for the very interesting discussions, and A. Fridman and A. Rabinovich for developing the GAP.			Approved	Most recent IF: 4.292
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159984			Serial	5173
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	Author	Michielsen, I.
	Title	Plasma catalysis : study of packing materials on CO2 reforming in a DBD reactor			Type	Doctoral thesis
	Year	2019	Publication		Abbreviated Journal
	Volume		Issue		Pages	215 p.
	Keywords	Doctoral thesis; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:160087			Serial	5278
Permanent link to this record



	Author	Yusupov, M.; Razzokov, J.; Cordeiro, R.M.; Bogaerts, A.
	Title	Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture			Type	A1 Journal article
	Year	2019	Publication	Oxidative medicine and cellular longevity	Abbreviated Journal	Oxid Med Cell Longev
	Volume	2019	Issue		Pages	1-11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H<sub>2</sub>O<sub>2</sub>and OH) and hydrophobic (NO<sub>2</sub>and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>, indicating that these radicals may have easier access to the pore interior and interact with the amino acid residues of AQP1. We also study the effect of RONS-induced oxidation of both the phospholipids and AQP1 (i.e., sulfenylation of Cys<sub>191</sub>) on the transport of the above-mentioned RONS across AQP1. Both lipid and protein oxidation seem to slightly increase the free energy barrier for H<sub>2</sub>O<sub>2</sub>and NO<sub>2</sub>permeation, while for OH and NO, we do not observe a strong effect of oxidation. The simulation results help to gain insight in the underlying mechanisms of the noticeable rise of CAP-induced RONS in cancer cells, thereby improving our understanding on the role of AQPs in the selective anticancer capacity of CAP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000492999000001	Publication Date	2019-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1942-0900	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.593	Times cited	5	Open Access	OpenAccess
	Notes	The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. M.Y. gratefully acknowledges Dr. U. Khalilov for the fruitful discussions. This work was ﬁnancially supported by the Research Foundation Flanders (FWO) (grant number 1200219N).			Approved	Most recent IF: 4.593
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:160118			Serial	5180
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	Author	Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S.
	Title	A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion			Type	A1 Journal article
	Year	2019	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	6	Issue	3	Pages	035030
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468335500004	Publication Date	2019-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:160229			Serial	5266
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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	Neyts, E.C.
	Title	Special Issue on future directions in plasma nanoscience			Type	Editorial
	Year	2019	Publication	Frontiers of Chemical Science and Engineering	Abbreviated Journal	Front Chem Sci Eng
	Volume	13	Issue	2	Pages	199-200
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468848400001	Publication Date	2019-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0179	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.712	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.712
	Call Number	UA @ admin @ c:irua:160277			Serial	5280
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	Author	Brault, P.; Chamorro-Coral, W.; Chuon, S.; Caillard, A.; Bauchire, J.-M.; Baranton, S.; Coutanceau, C.; Neyts, E.
	Title	Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source			Type	A1 Journal article
	Year	2019	Publication	Frontiers of Chemical Science and Engineering	Abbreviated Journal	Front Chem Sci Eng
	Volume	13	Issue	2	Pages	324-329
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468848400009	Publication Date	2019-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0179	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.712	Times cited	3	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.712
	Call Number	UA @ admin @ c:irua:160278			Serial	5276
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