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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
Permanent link to this record



	Author	Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C.
	Title	DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	34	Pages	18673-18683
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000693413400013	Publication Date	2021-08-22
	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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:181538			Serial	7805
Permanent link to this record



	Author	Shirazi, M.; Neyts, E.C.; Bogaerts, A.
	Title	DFT study of Ni-catalyzed plasma dry reforming of methane			Type	A1 Journal article
	Year	2017	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	205	Issue	205	Pages	605-614
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393931000063	Publication Date	2017-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	26	Open Access	OpenAccess
	Notes	Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish			Approved	Most recent IF: 9.446
	Call Number	PLASMANT @ plasmant @ c:irua:139514			Serial	4343
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	Author	De Bie, C.; Martens, T.; van Dijk, J.; Paulussen, S.; Verheyde, B.; Corthals, S.; Bogaerts, A.
	Title	Dielectric barrier discharges used for the conversion of greenhouse gases: modeling the plasma chemistry by fluid simulations			Type	A1 Journal article
	Year	2011	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	20	Issue	2	Pages	024008,1-024008,11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The conversion of methane to value-added chemicals and fuels is considered to be one of the challenges of the 21st century. In this paper we study, by means of fluid modeling, the conversion of methane to higher hydrocarbons or oxygenates by partial oxidation with CO2 or O2 in a dielectric barrier discharge. Sixty-nine different plasma species (electrons, ions, molecules, radicals) are included in the model, as well as a comprehensive set of chemical reactions. The calculation results presented in this paper include the conversion of the reactants and the yields of the reaction products as a function of residence time in the reactor, for different gas mixing ratios. Syngas (i.e. H2 + CO) and higher hydrocarbons (C2Hx) are typically found to be important reaction products.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000290719900009	Publication Date	2011-04-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	38	Open Access
	Notes				Approved	Most recent IF: 3.302; 2011 IF: 2.521
	Call Number	UA @ lucian @ c:irua:87868			Serial	689
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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.
	Address
	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	Berthelot, A.; Kolev, S.; Bogaerts, A.
	Title	Different pressure regimes of a surface-wave discharge in argon : a modelling investigation			Type	P2 Proceeding
	Year	2015	Publication		Abbreviated Journal
	Volume		Issue		Pages	57-62
	Keywords	P2 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	UCO Press	Place of Publication	Cordoba	Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN	978-84-9927-187-3	Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:135094			Serial	4160
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	Author	Borovinskaya, O.; Aghaei, M.; Flamigni, L.; Hattendorf, B.; Tanner, M.; Bogaerts, A.; Günther, D.
	Title	Diffusion- and velocity-driven spatial separation of analytes from single droplets entering an ICP off-axis			Type	A1 Journal article
	Year	2014	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	29	Issue	2	Pages	262-271
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The reproducible temporal separation of ion signals generated from a single multi-element droplet, observed in previous studies, was investigated in detail in this work using an ICPTOFMS with high temporal resolution. It was shown that the signal peak intensities of individual elements temporally shift relative to each other only for droplets moving through the plasma off-axis. The magnitude of these shifts correlated with the vaporization temperatures of the analytes and depended on the radial position of the droplets as well as on the thermal properties and velocity profiles of the carrier gases of the ICP. The occurrence of the signal shifting was explained by a spatial separation of analytes already present in the vapor phase in the ICP from a yet unvaporized residue of the droplet. This separation is most likely driven by anisotropic diffusion of vaporized analytes towards the plasma axis and a radial velocity gradient. The proposed explanation is supported by modeling of the gas velocities inside the ICP and imaging of the atomic and ionic emissions produced from single droplets, whose patterns were sloping towards the center of the torch. The effects observed in these studies are important not only for the fundamental understanding of analyteplasma interactions but have also a direct impact on the signal intensities and stability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000329934000006	Publication Date	2013-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477;1364-5544;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 3.379; 2014 IF: 3.466
	Call Number	UA @ lucian @ c:irua:112897			Serial	697
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	Author	Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G.
	Title	Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis			Type	A1 Journal article
	Year	2015	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	24	Issue	24	Pages	025004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000356816200008	Publication Date	2015-01-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 3.302; 2015 IF: 3.591
	Call Number	c:irua:123534			Serial	704
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Direct methane conversion to methanol on M and MN₄ embedded graphene (M = Ni and Si): a comparative DFT study			Type	A1 Journal article
	Year	2019	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	496	Issue	496	Pages	143618
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000488957400004	Publication Date	2019-08-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:163695			Serial	6294
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	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	Nematollahi, P.; Neyts, E.C.
	Title	Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants			Type	A1 Journal article
	Year	2020	Publication	Applied Catalysis A-General	Abbreviated Journal	Appl Catal A-Gen
	Volume	602	Issue		Pages	117716-10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000554006800046	Publication Date	2020-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-860x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.5	Times cited		Open Access
	Notes	; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ;			Approved	Most recent IF: 5.5; 2020 IF: 4.339
	Call Number	UA @ admin @ c:irua:171219			Serial	6485
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	Author	Girard-Sahun, F.; Lefrancois, P.; Badets, V.; Arbault, S.; Clement, F.
	Title	Direct sensing of superoxide and its relatives reactive oxygen and nitrogen species in phosphate buffers during cold atmospheric plasmas exposures			Type	A1 Journal article
	Year	2022	Publication	Analytical Chemistry	Abbreviated Journal	Anal Chem
	Volume	94	Issue	14	Pages	5555-5565
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This study aims at sensing in situ reactive oxygen and nitrogen species (RONS) and specifically superoxide anion (O-2(center dot-)) in aqueous buffer solutions exposed to cold atmospheric plasmas (CAPs). CAPs were generated by ionizing He gas shielded with variable N-2/O-2 mixtures. Thanks to ultramicroelectrodes protected against the high electric fields transported by the ionization waves of CAPs, the production of superoxide and several RONS was electrochemically directly detected in liquids during their plasma exposure. Complementarily, optical emissive spectroscopy (OES) was used to study the plasma phase composition and its correlation with the chemistry in the exposed liquid. The specific production of O-2(center dot-), a biologically reactive redox species, was analyzed by cyclic voltammetry (CV), in both alkaline (pH 11), where the species is fairly stable, and physiological (pH 7.4) conditions, where it is unstable. To understand its generation with respect to the plasma chemistry, we varied the shielding gas composition of CAPs to directly impact on the RONS composition at the plasma-liquid interface. We observed that the production and accumulation of RONS in liquids, including O(2)(center dot-)depends on the plasma composition, with N-2-based shieldings providing the highest superoxide concentrations (few 10s of micromolar at most) and of its derivatives (hundreds of micromolar). In situ spectroscopic and electrochemical analyses provide a high resolution kinetic and quantitative understanding of the interactions between CAPs and physiological solutions for biomedical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000805334400013	Publication Date	2022-03-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	7.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.4
	Call Number	UA @ admin @ c:irua:189093			Serial	7143
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	Author	Pattyn, C.; Maira, N.; Buddhadasa, M.; Vervloessem, E.; Iseni, S.; Roy, N.C.; Remy, A.; Delplancke, M.-P.; De Geyter, N.; Reniers, F.
	Title	Disproportionation of nitrogen induced by DC plasma-driven electrolysis in a nitrogen atmosphere			Type	A1 Journal article
	Year	2022	Publication	Green Chemistry	Abbreviated Journal	Green Chem
	Volume	24	Issue	18	Pages	7100-7112
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nitrogen disproportionation i.e. its simultaneous conversion to compounds of higher (NOx) and lower (NH3) oxidation states in a N-2 DC plasma-driven electrolysis process with a plasma cathode is investigated. This type of plasma-liquid interaction exhibits a growing interest for many applications, in particular nitrogen fixation where it represents a green alternative to the Haber-Bosch process. Optical emission spectroscopy, FTIR and electrochemical sensing systems are used to characterize the gas phase physico-chemistry while the liquid phase is analyzed via ionic chromatography and colorimetric assays. Experiments suggest that lowering the discharge current enhances nitrogen reduction and facilitates the transfer of nitrogen compounds to the liquid phase. Large amounts of water vapor appear to impact the gas discharge physico-chemistry and to favor the vibrational excitation of N-2, a key parameter for an energy-efficient nitrogen fixation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000847733600001	Publication Date	2022-08-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262; 1463-9270	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.8	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.8
	Call Number	UA @ admin @ c:irua:190655			Serial	7145
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	Author	Marimuthu, P.; Razzokov, J.; Eshonqulov, G.
	Title	Disruption of conserved polar interactions causes a sequential release of Bim mutants from the canonical binding groove of Mcl1			Type	A1 Journal article
	Year	2020	Publication	International Journal Of Biological Macromolecules	Abbreviated Journal	Int J Biol Macromol
	Volume	158	Issue		Pages	364-374
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Mcl1 is an important anti-apoptotic member of the Bcl2 family proteins that are upregulated in several cancer malignancies. The canonical binding groove (CBG) located at the surface of Mcl1 exhibits a critical role in binding partners selectively via the BH3-domain of pro-apoptotic Bcl2 family members that trigger the downregulation of Mcl1 function. There are several crystal structures of point-mutated pro-apoptotic Bim peptides in complex with Mcl1. However, the mechanistic effects of such point-mutations towards peptide binding and complex stability still remain unexplored. Here, the effects of the reported point mutations in Bim peptides and their binding mechanisms to Mcl1 were computationally evaluated using atomistic-level steered molecular dynamics (SMD) simulations. A range of external-forces and constant-velocities were applied to the Bim peptides to uncover the mechanistic basis of peptide dissociation from the CBG of Mcl1. Although the peptides showed similarities in their dissociation pathways, the peak rupture forces varied significantly. According to simulations results, the disruption of the conserved polar contacts at the complex interface causes a sequential release of the peptides from the CBG of Mcl1. Overall, the results obtained from the current study may provide valuable insights for the development of novel anti-cancer peptide-inhibitors that can downregulate Mcl1’s function.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000564486400010	Publication Date	2020-05-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0141-8130	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.2	Times cited		Open Access
	Notes	P.M. gratefully acknowledges the Sigrid Jusélius Foundation, Joe, Pentti and Tor Borg Memorial Fund for computational and laboratory infrastructure, the Bioinformatics infrastructure facility supported by Biocenter Finland, CSC-IT Center for Science (Project: 2000461) for the high performance computational facility; Prof. Outi Salo-Ahen, SBL, Pharmacy, Åbo Akademi University and Prof. Olli Pentikäinen, MedChem, University of Turku for valuable discussion; Dr. Jukka Lehtonen for the IT support; and specially thanks Prof. Mark Johnson, SBL, Åbo Akademi University, for providing the lab facility.			Approved	Most recent IF: 8.2; 2020 IF: 3.671
	Call Number	PLASMANT @ plasmant @c:irua:169231			Serial	6365
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	Author	Wang, L.; Wen, D.-Q.; Zhang, Q.-Z.; Song, Y.-H.; Zhang, Y.-R.; Wang, Y.-N.
	Title	Disruption of self-organized striated structure induced by secondary electron emission in capacitive oxygen discharges			Type	A1 Journal article
	Year	2019	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	28	Issue	5	Pages	055007
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Self-organized striated structure has been observed experimentally and numerically in CF4 plasmas in radio-frequency capacitively coupled plasmas recently (Liu et al 2016 Phys. Rev. Lett. 116 255002). In this work, the striated structure is investigated in a capacitively coupled oxygen discharge with the introduction of the effect from the secondary electron emission, based on a particle-in-cell/Monte Carlo collision model. As we know, the transport of positive and negative ions plays a key role in the formation of striations in electronegative gases, for which, the electronegativity needs to be large enough. As the secondary electron emission increases, electrons in the sheaths gradually contribute more ionization to the discharge. Meanwhile, the increase of the electron density, especially in the plasma bulk, leads to an increased electrical conductivity and a reduced bulk electric field, which would shield the ions' mobility. These changes result in enlarged striation gaps. And then, with more emitted electrons, obvious disruption of the striations is observed accompanied with a transition of electron heating mode. Due to the weakened field, the impact ionization in the plasma bulk is attenuated, compared with the enhanced ionization caused by secondary electrons. This would lead to the electron heating mode transition from striated (STR) mode to gamma-mode. Besides, our investigation further reveals that gamma-mode is more likely to dominate the discharge under high gas pressures or driving voltages.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000467827800001	Publication Date	2019-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	2	Open Access	Not_Open_Access: Available from 13.05.2020
	Notes				Approved	Most recent IF: 3.302
	Call Number	UA @ admin @ c:irua:160365			Serial	5270
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	Author	Adriaens, A.; Goossens, D.; Pijpers, A.; Van Tendeloo, G.; Gijbels, R.
	Title	Dissolution study of potassium feldspars using hydrothermally treated sanidine as an example			Type	A1 Journal article
	Year	1999	Publication	Surface and interface analysis	Abbreviated Journal	Surf Interface Anal
	Volume	27	Issue		Pages	8-23
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000078240800002	Publication Date	2002-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0142-2421;1096-9918;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.132	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 1.132; 1999 IF: 1.705
	Call Number	UA @ lucian @ c:irua:22726			Serial	741
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	Author	Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
	Title	Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study			Type	A1 Journal article
	Year	2022	Publication	Archives Of Biochemistry And Biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	717	Issue		Pages	109136
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000767632000001	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes	We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 3.9
	Call Number	PLASMANT @ plasmant @c:irua:185874			Serial	6905
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction			Type	A1 Journal article
	Year	2022	Publication	Journal Of Physical Chemistry A	Abbreviated Journal	J Phys Chem A
	Volume	126	Issue	20	Pages	3080-3089
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000804119800003	Publication Date	2022-05-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1089-5639; 1520-5215	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.9
	Call Number	UA @ admin @ c:irua:189023			Serial	7146
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	Author	Tampieri, F.; Espona-Noguera, A.; Labay, C.; Ginebra, M.-P.; Yusupov, M.; Bogaerts, A.; Canal, C.
	Title	Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate			Type	A1 Journal Article
	Year	2023	Publication	Biomaterials Science	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	In the last decades, non-thermal plasma has been extensively investigated as a relevant tool for various biomedical applications, ranging from tissue decontamination to regeneration and from skin treatment to tumor therapies. This high versatility is due to the different kinds and amount of reactive oxygen and nitrogen species that can be generated during a plasma treatment and put in contact with the biological target. Some recent studies report that solutions of biopolymers with the ability to generate hydrogels, when treated with plasma, can enhance the generation of reactive species and influence their stability, resulting thus in the ideal media for indirect treatments of biological targets. The direct effects of the plasma treatment on the structure of biopolymers in water solution, as well as the chemical mechanisms responsible for the enhanced generation of RONS, are not yet fully understood. In this study, we aim at filling this gap by investigating, on the one hand, the nature and extent of the modifications induced by plasma treatment in alginate solutions, and, on the other hand, at using this information to explain the mechanisms responsible for the enhanced generation of reactive species as a consequence of the treatment. The approach we use is twofold: (i) investigating the effects of plasma treatment on alginate solutions, by size exclusion chromatography, rheology and scanning electron microscopy and (ii) study of a molecular model (glucuronate) sharing its chemical structure, by chromatography coupled with mass spectrometry and by molecular dynamics simulations. Our results point out the active role of the biopolymer chemistry during direct plasma treatment. Short-lived reactive species, such as OH radicals and O atoms, can modify the polymer structure, affecting its functional groups and causing partial fragmentation. Some of these chemical modifications, like the generation of organic peroxide, are likely responsible for the secondary generation of long-lived reactive species such as hydrogen peroxide and nitrite ions. This is relevant in view of using biocompatible hydrogels as vehicles for storage and delivery reactive species for targeted therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000973699000001	Publication Date	2023-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2047-4830	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.6	Times cited		Open Access	Not_Open_Access
	Notes	Agència de Gestió d’Ajuts Universitaris i de Recerca, SGR2022-1368 ; H2020 European Research Council, 714793 ; European Cooperation in Science and Technology, CA19110 CA20114 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; We thank Gonzalo Rodríguez Cañada and Xavier Solé-Martí (Universitat Politècnica de Catalunya) for help in collecting some of the experimental data and for the useful discussions. This work has been primarily funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 714793). The authors acknowledge MINECO for PID2019103892RB-I00/AEI/10.13039/501100011033 project (CC). The authors belong to SGR2022-1368 (FT, AEN, CL, MPG, CC) and acknowledge Generalitat de Catalunya for the ICREA Academia Award for Excellence in Research of CC. We thank also COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided.			Approved	Most recent IF: 6.6; 2023 IF: 4.21
	Call Number	PLASMANT @ plasmant @c:irua:196773			Serial	8794
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	Author	Bogaerts, A.; Chen, Z.; Autrique, D.
	Title	Double pulse laser ablation and laser induced breakdown spectroscopy: a modeling investigation			Type	A1 Journal article
	Year	2008	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	63	Issue	7	Pages	746-754
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000258175000003	Publication Date	2008-04-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 3.241; 2008 IF: 2.853
	Call Number	UA @ lucian @ c:irua:69248			Serial	756
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	Author	Wang, J.; Zhang, K.; Meynen, V.; Bogaerts, A.
	Title	Dry reforming in a dielectric barrier discharge reactor with non-uniform discharge gap : effects of metal rings on the discharge behavior and performance			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering journal	Abbreviated Journal
	Volume		Issue		Pages	142953-29
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The application of dielectric barrier discharge (DBD) plasma reactors is promising in various environmental and energy processes, but is limited by their low energy yield. In this study, we put a number of stainless steel rings over the inner electrode rod of the DBD reactor to change the local discharge gap and electric field, and we studied the dry reforming performance. At 50 W supplied power, the metal rings mostly have a negative impact on the performance, which we attribute to the non-uniform spatial distribution of the discharges caused by the rings. However, at 30 W supplied power, the energy yield is higher than at 50 W and the placement of the rings improves the performance of the reactor. More rings and with a larger cross-sectional diameter can further improve the performance. The reactor with 20 rings with a 3.2 mm cross-sectional diameter exhibits the best performance in this study. Compared to the reactor without rings, it increases the CO2 conversion from 7% to 16 %, the CH4 conversion from 12% to 23%, and the energy yield from 0.05 mmol/kJ supplied power to 0.1 mmol/kJ (0.19 mmol/kJ if calculated from the plasma power), respectively. The presence of the rings increases the local electric field, the displaced charge and the discharge fraction, and also makes the discharge more stable and with more uniform intensity. It also slightly improves the selectivity to syngas. The performance improvement observed by placing stainless steel rings in this study may also be applicable to other plasma-based processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000986051300001	Publication Date	2023-04-17
	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	15.1	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 15.1; 2023 IF: 6.216
	Call Number	UA @ admin @ c:irua:195603			Serial	7264
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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	Zhang, L.; Heijkers, S.; Wang, W.; Martini, L.M.; Tosi, P.; Yang, D.; Fang, Z.; Bogaerts, A.
	Title	Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling			Type	A1 Journal article
	Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	31	Issue	5	Pages	055014
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nanosecond pulsed discharge plasma shows a high degree of non-equilibrium, and exhibits relatively high conversions in the dry reforming of methane. To further improve the application, a good insight of the underlying mechanisms is desired. We developed a chemical kinetics model to explore the underlying plasma chemistry in nanosecond pulsed discharge. We compared the calculated conversions and product selectivities with experimental results, and found reasonable agreement in a wide range of specific energy input. Hence, the chemical kinetics model is able to provide insight in the underlying plasma chemistry. The modeling results predict that the most important dissociation reaction of CO<sub>2</sub>and CH<sub>4</sub>is electron impact dissociation. C<sub>2</sub>H<sub>2</sub>is the most abundant hydrocarbon product, and it is mainly formed upon reaction of two CH<sub>2</sub>radicals. Furthermore, the vibrational excitation levels of CO<sub>2</sub>contribute for 85% to the total dissociation of CO<sub>2</sub>.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000797660000001	Publication Date	2022-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access	OpenAccess
	Notes	China Scholarship Council; National Natural Science Foundation of China, 11965018 ; This work is supported by the National Natural Science Foundation of China (Grant Nos. 52077026, 11965018), L Zhang was also supported by the China Scholarship Council (CSC). Data availability statement The data that support the findings of this study are available upon reasonable request from the authors.			Approved	Most recent IF: 3.8
	Call Number	PLASMANT @ plasmant @c:irua:188537			Serial	7069
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	Author	Wanten, B.; Maerivoet, S.; Vantomme, C.; Slaets, J.; Trenchev, G.; Bogaerts, A.
	Title	Dry reforming of methane in an atmospheric pressure glow discharge: Confining the plasma to expand the performance			Type	A1 Journal article
	Year	2022	Publication	Journal Of Co2 Utilization	Abbreviated Journal	J Co2 Util
	Volume	56	Issue		Pages	101869
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a confined atmospheric pressure glow discharge plasma reactor, with very good performance towards dry reforming of methane, i.e., CO2 and CH4 conversion of 64 % and 94 %, respectively, at an energy cost of 3.5–4 eV/molecule (or 14–16 kJ/L). This excellent performance is among the best reported up to now for all types of plasma reactors in literature, and is due to the confinement of the plasma, which maximizes the fraction of gas passing through the active plasma region. The main product formed is syngas, with H2O and C2H2 as byproducts. We developed a quasi-1D chemical kinetics model, showing good agreement with the experimental results, which provides a thorough insight in the reaction pathways underlying the conversion of CO2 and CH4 and the formation of the different products.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000740230000002	Publication Date	2021-12-23
	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	7.7	Times cited		Open Access	OpenAccess
	Notes	Vlaamse regering; European Research Council, 810182 ; Herculesstichting; European Research Council; Horizon 2020 Framework Programme; Universiteit Antwerpen; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). 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 thank T. Kenis, J. Van den Hoek, and T. Breugelmans from the University of Antwerp, for per forming the liquid analysis.			Approved	Most recent IF: 7.7
	Call Number	PLASMANT @ plasmant @c:irua:185163			Serial	6899
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	Author	Shaw, P.
	Title	Dual action of reactive species as signal and stress agents in plasma medicine : combined computational and experimental research			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	191 p.
	Keywords	Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
	Abstract	Reactive oxygen and nitrogen species (RONS) generated by cold atmospheric plasma (CAP) can activate discrete signaling transduction pathways or disrupt redox cellular homeostasis, depending on their concentration. This makes that CAP possesses therapeutic potential towards wound healing, cancer, and other diseases. In order to effectively use CAP in the clinic, a clear understanding of the interaction of RONS with biomolecules (lipids, proteins and nucleic acids) from the atomic to the macro scale, and their biological significance, is needed. In this work, I have therefore studied the dual role of CAP-derived RONS, i.e., (i) in the signaling pathways involved in wound healing, and (ii) in their reaction with biomolecules to cause oxidation-mediated damage. I performed computer simulations to provide fundamental insight about the occurring processes that are difficult or even impossible to obtain experimentally. Furthermore, next to computational studies, I used both 2D and 3D tissue cultures. 3D model allows proliferation in a more physiologically relevant geometry that stimulates the production of extracellular matrix proteins. I investigated the treatment of human gingival fibroblasts with low doses of CAP-generated RONS. This treatment demonstrated that it can inhibit colony formation but does not induce cell death, induce the expression of metalloprotease proteins, induce extracellular matrix degradation, and promote cell migration, which could result in enhanced wound healing. In contrast, at high concentrations, RONS can disrupt the cell membrane integrity and induce cancer cell death through oxidative stress-mediated pathways. I discovered how oxidation of the cell membrane (lipid-peroxidation) can facilitate the access of a drug (Melittin) into cancer cells, and in this way, reduce the required therapeutic dose of Melittin in melanoma and breast cancer cells (demonstrated using in vitro, in ovo and in silico approaches). Furthermore, I studied how excessive lipid-oxidation in chemoresistant pancreatic cancer cells promotes ferroptotic cell death. This was due to the stimulation of the iron-dependent Fenton reaction by targeting a redox specific signaling network. However, upon oxidative stress, cells protect themselves via a sophisticated intracellular antioxidant system that involves the regulation of glutathione/glutathione peroxidase 4 (lipid repair enzyme). Cancer cells exhibited increased levels of intracellular RONS due to their hyper metabolism, leading to high expression of anti-oxidant systems. I therefore focus on the effect of reactive species on the intracellular anti-oxidant system and corresponding DNA damages in both temozolomide-sensitive as well as temozolomide-resistant glioblastoma spheroids, in a 3-dimensional tumor model with a more complex tumor microenvironment than cell monolayers.
	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:183751			Serial	7828
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	Author	Trenchev, G.; Bogaerts, A.
	Title	Dual-vortex plasmatron: A novel plasma source for CO2 conversion			Type	A1 Journal article
	Year	2020	Publication	Journal Of Co2 Utilization	Abbreviated Journal	J Co2 Util
	Volume	39	Issue		Pages	101152
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atmospheric pressure gliding arc (GA) discharges are gaining increasing interest for CO2 conversion and other gas conversion applications, due to their simplicity and high energy eﬃciency. However, they are characterized by some drawbacks, such as non-uniform gas treatment, limiting the conversion, as well as the development of a hot cathode spot, resulting in severe electrode degradation. In this work, we built a dual-vortex plasmatron, which is a GA plasma reactor with innovative electrode conﬁguration, to solve the above problems. The design aims to improve the CO2 conversion capability of the GA reactor by elongating the arc in two directions, to increase the residence time of the gas inside the arc, and to actively cool the cathode spot by rotation of the arc and gas convection. The measured CO2 conversion and corresponding energy eﬃciency indeed look very promising. In addition, we developed a ﬂuid dynamics non-thermal plasma model with argon chemistry, to study the arc behavior in the reactor and to explain the experimental results.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000546648400008	Publication Date	2020-03-20
	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	7.7	Times cited		Open Access
	Notes	Fund for Scientific Research – Flanders, G.0383.16N 11U53.16N ; Hercules Foundation, the Flemish Government; UAntwerpen; We acknowledge ﬁnancial support from the Fund for Scientiﬁc Research – Flanders (FWO); grant numbers G.0383.16N and 11U53.16N. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We would also like to thank G. Van Loon from the University of Antwerp for building the DVP reactor.			Approved	Most recent IF: 7.7; 2020 IF: 4.292
	Call Number	PLASMANT @ plasmant @c:irua:167593			Serial	6356
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	Author	Chen, Z.Y.; Bogaerts, A.; Depla, D.; Ignatova, V.
	Title	Dynamic Monte Carlo simulation for reactive sputtering of aluminium			Type	A1 Journal article
	Year	2003	Publication	Nuclear instruments and methods in physics research: B	Abbreviated Journal	Nucl Instrum Meth B
	Volume	207	Issue		Pages	415-423
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000184051300006	Publication Date	2003-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.109	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 1.109; 2003 IF: 1.041
	Call Number	UA @ lucian @ c:irua:44016			Serial	762
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	Author	van Grieken, R.; Bogaerts, A.; Janssens, K.
	Title	Editorial			Type	Editorial
	Year	2006	Publication	Spectrochimica acta: part A: molecular spectroscopy	Abbreviated Journal	Spectrochim Acta A
	Volume	64	Issue	5	Pages	1089
	Keywords	Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000240093100001	Publication Date	2006-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-1425;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.536	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.536; 2006 IF: 1.270
	Call Number	UA @ lucian @ c:irua:58915			Serial	788
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	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	Li, S.; Liu, C.; Bogaerts, A.; Gallucci, F.
	Title	Editorial: Special issue on CO2 utilization with plasma technology			Type	Editorial
	Year	2022	Publication	Journal Of Co2 Utilization	Abbreviated Journal	J Co2 Util
	Volume	61	Issue		Pages	102017
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma technology has advanced significantly in recent years, with application ranging from chemical conversion, to surface treatment, material development and several other fields. Special attention has been paid to the development of possible novel approaches for the conversion of chemicals in a more sustainable way. Plasma technology offers advantages over thermochemical routes such as high process versatility, mild reaction condition, one-step synthesis, fast reaction and instant control. More importantly, it can be easily combined with electricity generated from various renewable sources and is suitable for energy storage via the conversion of intermittent renewable energy into carbon-neutral fuels or other chemicals. In recent years, there has been a growing interest in the development of plasma technology for CO2 utilization. Investigation on different reactions such as CO2 splitting, dry reforming of methane (DRM) and CO2 hydrogenation with different types of plasma reactors and catalysts have been reported by researchers worldwide. Although technological maturity still needs to be increased, the potential of plasma has been well-recognized by the scientific community and industry. More research output in the future is expected as a result of intensive research activities and various kinds of investment. In this context, we present this special issue on CO2 utilization with plasma technology, which collects 22 articles, covering topics in related areas such as plasma reactor design, plasma catalysis, plasmamaterial interaction, modeling and new ideas for possible applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000798071200005	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	7.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.7
	Call Number	PLASMANT @ plasmant @c:irua:188287			Serial	7058
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