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	Author	Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.
	Title	Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress			Type	A1 Journal article
	Year	2016	Publication	Chemical science	Abbreviated Journal	Chem Sci
	Volume	7	Issue	7	Pages	489-498
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000366826900058	Publication Date	2015-10-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-6520	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.668	Times cited	106	Open Access
	Notes	The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 8.668
	Call Number	c:irua:131058			Serial	3986
Permanent link to this record



	Author	Bal, K.M.; Neyts, E.C.
	Title	Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations			Type	A1 Journal article
	Year	2016	Publication	Chemical science	Abbreviated Journal	Chem Sci
	Volume	7	Issue	7	Pages	5280-5286
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000380893900059	Publication Date	2016-05-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-6520	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.668	Times cited	22	Open Access
	Notes	K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results.			Approved	Most recent IF: 8.668
	Call Number	c:irua:134577 c:irua:135670			Serial	4105
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	Author	Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C.
	Title	Atomistic simulations of graphite etching at realistic time scales			Type	A1 Journal article
	Year	2017	Publication	Chemical science	Abbreviated Journal	Chem Sci
	Volume	8	Issue	10	Pages	7160-7168
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000411730500055	Publication Date	2017-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-6520	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.668	Times cited	3	Open Access	OpenAccess
	Notes	DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI.			Approved	Most recent IF: 8.668
	Call Number	PLASMANT @ plasmant @c:irua:145519			Serial	4707
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	Author	Snoeckx, R.; Bogaerts, A.
	Title	Plasma technology – a novel solution for CO₂conversion?			Type	A1 Journal article
	Year	2017	Publication	Chemical Society reviews	Abbreviated Journal	Chem Soc Rev
	Volume	46	Issue	19	Pages	5805-5863
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	CO2 conversion into value-added chemicals and fuels is considered as one of the great challenges of the 21st century. Due to the limitations of the traditional thermal approaches, several novel technologies are being developed. One promising approach in this field, which has received little attention to date, is plasma technology. Its advantages include mild operating conditions, easy upscaling, and gas activation by energetic electrons instead of heat. This allows thermodynamically difficult reactions, such as CO2 splitting and the dry reformation of methane, to occur with reasonable energy cost. In this review, after exploring the traditional thermal approaches, we have provided a brief overview of the fierce competition between various novel approaches in a quest to find the most effective and efficient CO2 conversion technology. This is needed to critically assess whether plasma technology can be successful in an already crowded arena. The following questions need to be answered in this regard: are there key advantages to using plasma technology over other novel approaches, and if so, what is the flip side to the use of this technology? Can plasma technology be successful on its own, or can synergies be achieved by combining it with other technologies? To answer these specific questions and to evaluate the potentials and limitations of plasma technology in general, this review presents the current state-of-the-art and a critical assessment of plasma-based CO2 conversion, as well as the future challenges for its practical implementation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000412141600006	Publication Date	2017-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0306-0012	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	38.618	Times cited	168	Open Access	OpenAccess
	Notes	We would like to thank W. Wang (University of Antwerp) for providing the data on the thermal equilibrium conversions. Furthermore, we acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) programme ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Methusalem financing of the University of Antwerp, the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N, G.0254.14N and G.0217.14N), the TOP research project of the Research Fund of the University of Antwerp (grant ID. 32249).			Approved	Most recent IF: 38.618
	Call Number	PLASMANT @ plasmant @c:irua:145921			Serial	4709
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	Author	Neyts, E.; Eckert, M.; Bogaerts, A.
	Title	Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar⁺ ion kinetic energy			Type	A1 Journal article
	Year	2007	Publication	Chemical vapor deposition	Abbreviated Journal	Chem Vapor Depos
	Volume	13	Issue	6/7	Pages	312-318
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000248381800007	Publication Date	2007-07-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0948-1907;1521-3862;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.333	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 1.333; 2007 IF: 1.936
	Call Number	UA @ lucian @ c:irua:64532			Serial	2176
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	Author	Eckert, M.; Neyts, E.; Bogaerts, A.
	Title	Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films			Type	A1 Journal article
	Year	2008	Publication	Chemical vapor deposition	Abbreviated Journal	Chem Vapor Depos
	Volume	14	Issue	7/8	Pages	213-223
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000259302700008	Publication Date	2008-08-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0948-1907;1521-3862;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.333	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 1.333; 2008 IF: 1.483
	Call Number	UA @ lucian @ c:irua:70001			Serial	2177
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	Author	Baguer, N.; Neyts, E.; van Gils, S.; Bogaerts, A.
	Title	Study of atmospheric MOCVD of TiO₂ thin films by means of computational fluid dynamics simulations			Type	A1 Journal article
	Year	2008	Publication	Chemical vapor deposition	Abbreviated Journal	Chem Vapor Depos
	Volume	14	Issue	11/12	Pages	339-346
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper presents the computational study of the metal-organic (MO) CVD of titanium dioxide (TiO2) films grown using titanium tetraisopropoxide (TTIP) as a precursor and nitrogen as a carrier gas. The TiO2 films are deposited under atmospheric pressure. The effects of the precursor concentration, the substrate temperature, and the hydrolysis reaction on the deposition process are investigated. It is found that hydrolysis of the TTIP decreases the onset temperature of the gas-phase thermal decomposition, and that the deposition rate increases with the precursor concentration and with the decrease of substrate temperature. Concerning the mechanism responsible for the film growth, the model shows that at the lowest precursor concentration, the direct adsorption of the precursor is dominant, while at higher precursor concentrations, the monomer deposition becomes more important.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000262215800003	Publication Date	2008-12-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0948-1907;1521-3862;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.333	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 1.333; 2008 IF: 1.483
	Call Number	UA @ lucian @ c:irua:71905			Serial	3325
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	Author	Hoffman, B.M.; Lukoyanov, D.; Yang, Z.-Y.; Dean, D.R.; Seefeldt, L.C.
	Title	Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage			Type	A1 Journal Article
	Year	2014	Publication	Chemical Reviews	Abbreviated Journal	Chem. Rev.
	Volume	114	Issue	8	Pages	4041-4062
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Ammonia is a crucial nutrient used for plant growth and as a building block in pharmaceutical and chemical industry, produced via nitrogen fixation of the ubiquitous atmospheric N2. Current industrial ammonia production relies heavily on fossil resources, but a lot of work is put into developing non-fossil based pathways. Among these is the use of nonequilibrium plasma. In this work, we investigated water vapor as H source for nitrogen fixation into NH3 by non-equilibrium plasma. The highest selectivity towards NH3 was observed with low amounts of added H2O vapor, but the highest production rate was reached at high H2O vapor.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2014-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2665	ISBN		Additional Links
	Impact Factor		Times cited		Open Access
	Notes	We would like to thank Sylvia Dewilde (Department of Biomedical Sciences) for providing analytical equipment.			Approved	no
	Call Number	PLASMANT @ plasmant @			Serial	6337
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	Author	Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A.
	Title	Inhibiting recombination to improve the performance of plasma-based CO2 conversion			Type	A1 Journal Article
	Year	2024	Publication	Chemical Engineering Journal	Abbreviated Journal	Chemical Engineering Journal
	Volume	481	Issue		Pages	148684
	Keywords	A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links
	Impact Factor	15.1	Times cited		Open Access
	Notes	Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council;			Approved	Most recent IF: 15.1; 2024 IF: 6.216
	Call Number	PLASMANT @ plasmant @			Serial	8993
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	Author	Meng, S.; Li, S.; Sun, S.; Bogaerts, A.; Liu, Y.; Yi, Y.
	Title	NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts			Type	A1 Journal Article
	Year	2024	Publication	Chemical Engineering Science	Abbreviated Journal	Chemical Engineering Science
	Volume	283	Issue		Pages	119449
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo- Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing NH3 decomposition performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001105312500001	Publication Date	2023-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2509	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.7	Times cited		Open Access	Not_Open_Access
	Notes	Universiteit Antwerpen, 32249 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ;			Approved	Most recent IF: 4.7; 2024 IF: 2.895
	Call Number	PLASMANT @ plasmant @c:irua:201009			Serial	8967
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	Author	Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
	Title	Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme			Type	A1 Journal article
	Year	2013	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	14	Issue	13	Pages	2939-2946
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000324316000014	Publication Date	2013-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.075; 2013 IF: 3.360
	Call Number	UA @ lucian @ c:irua:112278			Serial	3923
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	Author	Aerts, R.; Somers, W.; Bogaerts, A.
	Title	Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study			Type	A1 Journal article
	Year	2015	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	8	Issue	8	Pages	702-716
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000349954400019	Publication Date	2015-01-16
	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	131	Open Access
	Notes				Approved	Most recent IF: 7.226; 2015 IF: 7.657
	Call Number	c:irua:123930			Serial	279
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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	Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S.
	Title	The Chemical Route to a Carbon Dioxide Neutral World			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	1039-1055
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398182800002	Publication Date	2017-02-24
	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	75	Open Access	OpenAccess
	Notes	This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance.			Approved	Most recent IF: 7.226
	Call Number	PLASMANT @ plasmant @ c:irua:141916			Serial	4532
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	Author	Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A.
	Title	Nitrogen Fixation by Gliding Arc Plasma: Better Insight by Chemical Kinetics Modelling			Type	A1 Journal Article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	2110-2110
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale Haber–Bosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which lowtemperature plasma technology might play an important role.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2017-05-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1864-5631	ISBN		Additional Links
	Impact Factor	7.226	Times cited		Open Access	Not_Open_Access
	Notes	This research was supported by the European Marie Skłodowska- Curie Individual Fellowship “GlidArc” within Horizon 2020 (Grant No.657304), by the FWO project (grant G.0383.16 N) and by the EU project MAPSYN: Microwave, Acoustic and Plasma assisted SYNthesis, under the grant agreement no. CP-IP 309376 of the European Community’s Seventh Framework Program. 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: 7.226
	Call Number	PLASMANT @ plasmant @			Serial	4573
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	Author	Ramakers, M.; Trenchev, G.; Heijkers, S.; Wang, W.; Bogaerts, A.
	Title	Gliding Arc Plasmatron: Providing an Alternative Method for Carbon Dioxide Conversion			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	2642-2652
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Low-temperature plasmas are gaining a lot of interest for environmental and energy applications. A large research field in these applications is the conversion of CO2 into chemicals and fuels. Since CO2 is a very stable molecule, a key performance indicator for the research on plasma-based CO2 conversion is the energy efficiency. Until now, the energy efficiency in atmospheric plasma reactors is quite low, and therefore we employ here a novel type of plasma reactor, the gliding arc plasmatron (GAP). This paper provides a detailed experimental and computational study of the CO2 conversion, as well as the energy cost and efficiency in a GAP. A comparison with thermal conversion, other plasma types and other novel CO2 conversion technologies is made to find out whether this novel plasma reactor can provide a significant contribution to the much-needed efficient conversion of CO2. From these comparisons it becomes evident that our results are less than a factor of two away from being cost competitive and already outperform several other new technologies. Furthermore, we indicate how the performance of the GAP can still be improved by further exploiting its non-equilibrium character. Hence, it is clear that the GAP is very promising for CO2 conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403934400014	Publication Date	2017-05-22
	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	42	Open Access	OpenAccess
	Notes	Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek, G.0383.16N 11U5316N ; Horizon 2020, 657304 ;			Approved	Most recent IF: 7.226
	Call Number	PLASMANT @ plasmant @ c:irua:144184			Serial	4616
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	Author	Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A.
	Title	Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	10	Pages	2145-2157
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000402122100006	Publication Date	2017-03-08
	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	42	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.226
	Call Number	UA @ lucian @ c:irua:143261			Serial	4672
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	Author	Cleiren, E.; Heijkers, S.; Ramakers, M.; Bogaerts, A.
	Title	Dry Reforming of Methane in a Gliding Arc Plasmatron: Towards a Better Understanding of the Plasma Chemistry			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	20	Pages	4025-4036
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Dry reforming of methane (DRM) in a gliding arc plasmatron is studied for different CH4 fractions in the mixture. The CO2 and CH4 conversions reach their highest values of approximately 18 and 10%, respectively, at 25% CH4 in the gas mixture, corresponding to an overall energy cost of 10 kJ L@1 (or 2.5 eV per molecule) and an energy efficiency of 66%. CO and H2 are the major products, with the formation of smaller fractions of C2Hx (x=2, 4, or 6) compounds and H2O. A chemical kinetics model is used to investigate the underlying chemical processes. The calculated CO2 and CH4 conversion and the energy efficiency are in good agreement with the experimental data. The model calculations reveal that the reaction of CO2 (mainly at vibrationally excited levels) with H radicals is mainly responsible for the CO2 conversion, especially at higher CH4 fractions in the mixture, which explains why the CO2 conversion increases with increasing CH4 fraction. The main process responsible for CH4 conversion is the reaction with OH radicals. The excellent energy efficiency can be explained by the non-equilibrium character of the plasma, in which the electrons mainly activate the gas molecules, and by the important role of the vibrational kinetics of CO2. The results demonstrate that a gliding arc plasmatron is very promising for DRM.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000413565100012	Publication Date	2017-10-02
	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	23	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Federaal Wetenschapsbeleid;			Approved	Most recent IF: 7.226
	Call Number	PLASMANT @ plasmant @c:irua:146665			Serial	4759
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	Author	Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C.
	Title	Modeling the physicochemical properties of natural deep eutectic solvents : a review			Type	A1 Journal article
	Year	2020	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	13	Issue	15	Pages	3789-3804
	Keywords	A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000541499100001	Publication Date	2020-05-07
	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	8.4	Times cited		Open Access
	Notes				Approved	Most recent IF: 8.4; 2020 IF: 7.226
	Call Number	UA @ admin @ c:irua:168851			Serial	6770
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	Author	Hollevoet, L.; Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A.; Martens, J.A.
	Title	Energy‐Efficient Small‐Scale Ammonia Synthesis Process with Plasma‐enabled Nitrogen Oxidation and Catalytic Reduction of Adsorbed NO_x			Type	A1 Journal article
	Year	2022	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Industrial ammonia production without CO2 emission and with low energy consumption is one of the technological grand challenges of this age. Current Haber-Bosch ammonia mass production processes work with a thermally activated iron catalyst needing high pressure. The need for large volumes of hydrogen gas and the continuous operation mode render electrification of Haber-Bosch plants difficult to achieve. Electrochemical solutions at low pressure and temperature are faced with the problematic inertness of the nitrogen molecule on electrodes. Direct reduction of N2 to ammonia is only possible with very reactive chemicals such as lithium metal, the regeneration of which is energy intensive. Here, the attractiveness of an oxidative route for N2 activation was presented. N2 conversion to NOx in a plasma reactor followed by reduction with H2 on a heterogeneous catalyst at low pressure could be an energy-efficient option for small-scale distributed ammonia production with renewable electricity and without intrinsic CO2 footprint.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000772893400001	Publication Date	2022-03-25
	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	8.4	Times cited		Open Access	OpenAccess
	Notes	Vlaamse regering, HBC.2019.0108 ; Vlaamse regering; KU Leuven, C3/20/067 ; We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108). J.A.M. and A.B. acknowledge the Flemish Government for long-term structural funding (Methusalem). J.A.M. © 2022 Wiley-VCH GmbH			Approved	Most recent IF: 8.4
	Call Number	PLASMANT @ plasmant @c:irua:187251			Serial	7054
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	Author	Fei, G.; Xue-Chun, L.; Zhao, S.-X.; You-Nian, W.
	Title	Spatial variation behaviors of argon inductively coupled plasma during discharge mode transition			Type	A1 Journal article
	Year	2012	Publication	Chinese physics B	Abbreviated Journal	Chinese Phys B
	Volume	21	Issue	7	Pages	075203
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A Langmuir probe and an ICCD are employed to study the discharge mode transition in Ar inductively coupled plasma. Electron density and plasma emission intensity are measured during the E (capacitive discharge) to H (inductive discharge) mode transitions at different pressures. It is found that plasma exists with a low electron density and a weak emission intensity in the E mode, while it has a high electron density and a strong emission intensity in the H mode. Meanwhile, the plasma emission intensity spatial (2D image) profile is symmetrical in the H mode, but the 2D image is an asymmetric profile in the E mode. Moreover, the electron density and emission intensity jump up discontinuously at high pressure, but increase almost continuously at the E to H mode transition under low pressure.
	Address
	Corporate Author				Thesis
	Publisher	IOP publishing	Place of Publication	Bristol	Editor
	Language		Wos	000306558300058	Publication Date	2012-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1674-1056;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.223	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.223; 2012 IF: 1.148
	Call Number	UA @ lucian @ c:irua:100843			Serial	3065
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	Author	Ivanova, N.; Löfgren, A.; Tournev, I.; Rousev, R.; Andreeva, A.; Jordanova, A.; Georgieva, V.; Deconinck, T.; Timmerman, V.; Kremensky, I.; De Jonghe, P.; Mitev, V.
	Title	Spastin gene mutations in Bulgarian patients with hereditary spastic paraplegia			Type	A1 Journal article
	Year	2006	Publication	Clinical genetics	Abbreviated Journal	Clin Genet
	Volume	70	Issue	6	Pages	490-495
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Neurogenetics Group; Peripheral Neuropathies Group
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	000242407200007	Publication Date	2006-10-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-9163;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.326	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 3.326; 2006 IF: 3.140
	Call Number	UA @ lucian @ c:irua:61393			Serial	3060
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	Author	Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
	Title	Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide			Type	A1 Journal article
	Year	2014	Publication	Computational materials science	Abbreviated Journal	Comp Mater Sci
	Volume	95	Issue		Pages	579-591
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000343781700077	Publication Date	2014-09-16
	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	15	Open Access
	Notes				Approved	Most recent IF: 2.292; 2014 IF: 2.131
	Call Number	UA @ lucian @ c:irua:119409			Serial	682
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	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
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	Author	Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y.
	Title	Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics			Type	A1 Journal article
	Year	2020	Publication	Computational Materials Science	Abbreviated Journal	Comp Mater Sci
	Volume	177	Issue		Pages	109581
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diﬀusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diﬀuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000519576300001	Publication Date	2020-02-08
	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	3.3	Times cited		Open Access
	Notes	JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientiﬁc Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these ﬁndings are available from the corresponding authors upon reasonable request.			Approved	Most recent IF: 3.3; 2020 IF: 2.292
	Call Number	PLASMANT @ plasmant @c:irua:166773			Serial	6333
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	Author	Ranjbar, S.; Shahmansouri, M.; Attri, P.; Bogaerts, A.
	Title	Effect of plasma-induced oxidative stress on the glycolysis pathway of Escherichia coli			Type	A1 Journal article
	Year	2020	Publication	Computers In Biology And Medicine	Abbreviated Journal	Comput Biol Med
	Volume	127	Issue		Pages	104064
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Antibiotic resistance is one of the world’s most urgent public health problems. Due to its antibacterial properties, cold atmospheric plasma (CAP) may serve as an alternative method to antibiotics. It is claimed that oxidative stress caused by CAP is the main reason of bacteria inactivation. In this work, we computationally investigated the effect of plasma-induced oxidation on various glycolysis metabolites, by monitoring the production of the biomass. We observed that in addition to the significant reduction in biomass production, the rate of some reactions has increased. These reactions produce anti-oxidant products, showing the bacterial defense mechanism to escape the oxidative damage. Nevertheless, the simulations show that the plasma-induced oxidation effect is much stronger than the defense mechanism, causing killing of the bacteria.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603362700001	Publication Date	2020-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-4825	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.7	Times cited		Open Access
	Notes	Ministry of Science and Technology of Iran; Hercules Foundation; Flemish Government; EWI; S. R. acknowledges funding from the Ministry of Science and Technology of Iran. 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 universitteit Antwerpen. We also would like to thank Dr. Charlotta Bengtson for her suggestions in writing this paper.			Approved	Most recent IF: 7.7; 2020 IF: 1.836
	Call Number	PLASMANT @ plasmant @c:irua:173860			Serial	6437
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	Author	Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A.
	Title	Unraveling the permeation of reactive species across nitrated membranes by computer simulations			Type	A1 Journal Article;Reactive oxygen and nitrogen species
	Year	2021	Publication	Computers In Biology And Medicine	Abbreviated Journal	Comput Biol Med
	Volume	136	Issue		Pages	104768
	Keywords	A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000696938800003	Publication Date	2021-08-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-4825	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.836	Times cited		Open Access	OpenAccess
	Notes	We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support.			Approved	Most recent IF: 1.836
	Call Number	PLASMANT @ plasmant @c:irua:181082			Serial	6807
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	Author	Kolev, I.; Bogaerts, A.
	Title	Numerical models of the planar magnetron glow discharges			Type	A1 Journal article
	Year	2004	Publication	Contributions to plasma physics	Abbreviated Journal	Contrib Plasm Phys
	Volume	44	Issue	7/8	Pages	582-588
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000225541000003	Publication Date	2004-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0863-1042;1521-3986;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.44	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 1.44; 2004 IF: 0.701
	Call Number	UA @ lucian @ c:irua:49069			Serial	2402
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	Author	Eckert, M.; Neyts, E.; Bogaerts, A.
	Title	Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of C_xH_y species at diamond step edges			Type	A1 Journal article
	Year	2010	Publication	Crystal growth & design	Abbreviated Journal	Cryst Growth Des
	Volume	10	Issue	9	Pages	4123-4134
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000281353900042	Publication Date	2010-08-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1528-7483;1528-7505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.055	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 4.055; 2010 IF: 4.390
	Call Number	UA @ lucian @ c:irua:83696			Serial	694
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	Author	Eckert, M.; Neyts, E.; Bogaerts, A.
	Title	Insights into the growth of (ultra)nanocrystalline diamond by combined molecular dynamics and Monte Carlo simulations			Type	A1 Journal article
	Year	2010	Publication	Crystal growth & design	Abbreviated Journal	Cryst Growth Des
	Volume	10	Issue	7	Pages	3005-3021
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, we present the results of combined molecular dynamics−Metropolis Monte Carlo (MD-MMC) simulations of hydrocarbon species at flat diamond (100)2 × 1 and (111)1 × 1 surfaces. The investigated species are considered to be the most important growth species for (ultra)nanocrystalline diamond ((U)NCD) growth. When applying the MMC algorithm to stuck species at monoradical sites, bonding changes are only seen for CH2. The sequence of the bond breaking and formation as put forward by the MMC simulations mimics the insertion of CH2 into a surface dimer as proposed in the standard growth model of diamond. For hydrocarbon species attached to two adjacent radical (biradical) sites, the MMC simulations give rise to significant changes in the bonding structure. For UNCD, the combinations of C3 and C3H2, and C3 and C4H2 (at diamond (100)2 × 1) and C and C2H2 (at diamond (111)1 × 1) are the most successful in nucleating new crystal layers. For NCD, the following combinations pursue the diamond structure the best: C2H2 and C3H2 (at diamond (100)2 × 1) and CH2 and C2H2 (at diamond (111)1 × 1). The different behaviors of the hydrocarbon species at the two diamond surfaces are related to the different sterical hindrances at the diamond surfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000279422700032	Publication Date	2010-05-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1528-7483;1528-7505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.055	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 4.055; 2010 IF: 4.390
	Call Number	UA @ lucian @ c:irua:83065			Serial	1675
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