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	Author	Van Alphen, S.; Ahmadi Eshtehardi, H.; O'Modhrain, C.; Bogaerts, J.; Van Poyer, H.; Creel, J.; Delplancke, M.-P.; Snyders, R.; Bogaerts, A.
	Title	Effusion nozzle for energy-efficient NOx production in a rotating gliding arc plasma reactor			Type	A1 Journal article
	Year	2022	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	443	Issue		Pages	136529
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-based NOx production is of interest for sustainable N2 fixation, but more research is needed to improve its performance. One of the current limitations is recombination of NO back into N2 and O2 molecules immediately after the plasma reactor. Therefore, we developed a novel so-called “effusion nozzle”, to improve the performance of a rotating gliding arc plasma reactor for NOx production, but the same principle can also be applied to other plasma types. Experiments in a wide range of applied power, gas flow rates and N2/O2 ratios demonstrate an enhancement in NOx concentration by about 8%, and a reduction in energy cost by 22.5%. In absolute terms, we obtain NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol, which are the best values reported to date in literature. In addition, we developed four complementary models to describe the gas flow, plasma temperature and plasma chemistry, aiming to reveal why the effusion nozzle yields better performance. Our simulations reveal that the effusion nozzle acts as very efficient heat sink, causing a fast drop in gas temperature when the gas molecules leave the plasma, hence limiting the recombination of NO back into N2 and O2. This yields an overall higher NOx concentration than without the effusion nozzle. This immediate quenching right at the end of the plasma makes our effusion nozzle superior to more conventional cooling options, like water cooling In addition, this higher NOx concentration can be obtained at a slightly lower power, because the effusion nozzle allows for the ignition and sustainment of the plasma at somewhat lower power. Hence, this also explains the lower energy cost. Overall, our experimental results and detailed modeling analysis will be useful to improve plasma-based NOx production in other plasma reactors as well.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000800010600003	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes	This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), 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.			Approved	Most recent IF: 15.1
	Call Number	PLASMANT @ plasmant @c:irua:188283			Serial	7057
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	Author	Wang, Y.; Chen, Y.; Harding, J.; He, H.; Bogaerts, A.; Tu, X.
	Title	Catalyst-free single-step plasma reforming of CH4 and CO2 to higher value oxygenates under ambient conditions			Type	A1 Journal article
	Year	2022	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	450	Issue		Pages	137860
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Direct conversion of CH4 and CO2 to liquid fuels and chemicals under mild conditions is appealing for biogas conversion and utilization but challenging due to the inert nature of both gases. Herein, we report a promising plasma process for the catalyst-free single-step conversion of CH4 and CO2 into higher value oxygenates (i.e., methanol, acetic acid, ethanol, and acetone) at ambient pressure and room temperature using a water-cooled dielectric barrier discharge (DBD) reactor, with methanol being the main liquid product. The distribution of liquid products could be tailored by tuning the discharge power, reaction temperature and residence time. Lower discharge powers (10–15 W) and reaction temperatures (5–20 ◦ C) were favourable for the production of liquid products, achieving the highest methanol selectivity of 43% at 5 ◦ C and 15 W. A higher discharge power and reaction temperature, on the other hand, produced more gaseous products, particularly H2 (up to 26% selectivity) and CO (up to 33% selectivity). In addition, varying these process parameters (discharge power, reaction temperature and residence time) resulted in a simultaneous change in key discharge properties, such as mean electron energy (Ee), electron density (ne) and specific energy input (SEI), all of which are essential determiners of plasma chemical reactions. According to the results of artificial neural network (ANN) models, the relative importance of these process parameters and key discharge indicators on reaction performance follows the order: discharge power > reaction temperature > residence time, and SEI > ne > Ee, respectively. This work provides new insights into the contributions and tuning mechanism of multiple parameters for optimizing the reaction performance (e.g., liquid production) in the plasma gas conversion process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000830813300004	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes	This project received funding from the European Union’s Horizon 2020 research and innovation program under the Marie SklodowskaCurie grant agreement No. 813393.			Approved	Most recent IF: 15.1
	Call Number	PLASMANT @ plasmant @c:irua:189502			Serial	7100
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	Author	Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A.
	Title	Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations			Type	A1 Journal article
	Year	2010	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	4	Issue	11	Pages	6665-6672
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000284438000043	Publication Date	2010-10-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	129	Open Access
	Notes				Approved	Most recent IF: 13.942; 2010 IF: 9.865
	Call Number	UA @ lucian @ c:irua:84759			Serial	294
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	2	Pages	1256-1260
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301084300086	Publication Date	2011-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:97163			Serial	1673
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	43	Pages	17225-17231
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297380900026	Publication Date	2011-10-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	116	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:92043			Serial	309
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	Author	Bals, S.; Batenburg, K.J.; Liang, D.; Lebedev, O.; Van Tendeloo, G.; Aerts, A.; Martens, J.A.; Kirschhock, C.E.
	Title	Quantitative three-dimensional modeling of zeotile through discrete electron tomography			Type	A1 Journal article
	Year	2009	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	131	Issue	13	Pages	4769-4773
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	Discrete electron tomography is a new approach for three-dimensional reconstruction of nanoscale objects. The technique exploits prior knowledge of the object to be reconstructed, which results in an improvement of the quality of the reconstructions. Through the combination of conventional transmission electron microscopy and discrete electron tomography with a model-based approach, quantitative structure determination becomes possible. In the present work, this approach is used to unravel the building scheme of Zeotile-4, a silica material with two levels of structural order. The layer sequence of slab-shaped building units could be identified. Successive layers were found to be related by a rotation of 120°, resulting in a hexagonal space group. The Zeotile-4 material is a demonstration of the concept of successive structuring of silica at two levels. At the first level, the colloid chemical properties of Silicalite-1 precursors are exploited to create building units with a slablike geometry. At the second level, the slablike units are tiled using a triblock copolymer to serve as a mesoscale structuring agent.
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	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000264806300050	Publication Date	2009-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	58	Open Access
	Notes	Fwo; Iap; Esteem 026019			Approved	Most recent IF: 13.858; 2009 IF: 8.580
	Call Number	UA @ lucian @ c:irua:76393			Serial	2767
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	Author	Vanraes, P.; Bogaerts, A.
	Title	Plasma physics of liquids—A focused review			Type	A1 Journal article
	Year	2018	Publication	Applied physics reviews	Abbreviated Journal	Appl Phys Rev
	Volume	5	Issue	3	Pages	031103
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction of plasma with liquids has led to various established industrial implementations as well as promising applications, including high-voltage switching, chemical analysis, nanomaterial synthesis, and plasma medicine. Along with these numerous accomplishments, the physics of plasma in liquid or in contact with a liquid surface has emerged as a bipartite research field, for which we introduce here the term “plasma physics of liquids.” Despite the intensive research investments during the recent decennia, this field is plagued by some controversies and gaps in knowledge, which might restrict further progress. The main difficulties in understanding revolve around the basic mechanisms of plasma initiation in the liquid phase and the electrical interactions at a plasma-liquid interface, which require an interdisciplinary approach. This review aims to provide the wide applied physics community with a general overview of the field, as well as the opportunities for interdisciplinary research on topics, such as nanobubbles and the floating water bridge, and involving the research domains of amorphous semiconductors, solid state physics, thermodynamics, material science, analytical chemistry, electrochemistry, and molecular dynamics simulations. In addition, we provoke awareness of experts in the field on yet underappreciated question marks. Accordingly, a strategy for future experimental and simulation work is proposed.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000446117000003	Publication Date	2018-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1931-9401	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.667	Times cited	33	Open Access	OpenAccess
	Notes	P. Vanraes acknowledges funding by a University of Antwerp BOF grant. The authors express their gratitude to Professor Dr. Peter Bruggeman (University of Minnesota, USA) for very useful comments on a draft of Sec. III C. P. Vanraes is very grateful to Professor Dr. Lars Pettersson (Stockholm University, Sweden) for the interesting discussions on the microscopic structure of water, to Dr. Xiaolong Deng (National University of Defense Technology, China) for his help with the figures, to Dr. Anton Nikiforov (Ghent University, Belgium) for the help with retrieving the relevant chapter of Ref. 319, and to Dr. Tatiana Nikitenko (Vitebst State Masherov University, Belarus), Katja Nygard (Netherlands), Iryna Kuchakova (Ghent University, Belgium), and Mindaugas Kersys (Lithuania) for their tremendous help with the translation of the corresponding chapter.			Approved	Most recent IF: 13.667
	Call Number	PLASMANT @ plasmant @c:irua:152823			Serial	5001
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	Author	Vanraes, P.; Parayil Venugopalan, S.; Bogaerts, A.
	Title	Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO₂etching by fluorocarbon-based plasmas			Type	A1 Journal Article
	Year	2021	Publication	Applied Physics Reviews	Abbreviated Journal	Appl Phys Rev
	Volume	8	Issue	4	Pages	041305
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The physics and chemistry of plasma–surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication, plasma deposition, surface functionalization, nanomaterial synthesis, fusion reactors, and some astrophysical and meteorological phenomena. Due to their complex nature, each of these processes is generally investigated in separate subdomains, which are considered to have their own theoretical, modeling, and experimental challenges. In this review, however, we want to emphasize the overarching nature of plasma–surface interaction physics and chemistry, by focusing on the general strategy for its computational simulation. In the ﬁrst half of the review, we provide a menu card with standard and less standardized computational methods to be used for the multiscale modeling of the underlying processes. In the second half, we illustrate the beneﬁts and potential of the multiscale modeling strategy with a case study of Si and SiO2 etching by ﬂuorocarbon plasmas and identify the gaps in knowledge still present on this intensely investigated plasma–material combination, both on a qualitative and quantitative level. Remarkably, the dominant etching mechanisms remain the least understood. The resulting new insights are of general relevance, for all plasmas and materials, including their various applications. We therefore hope to motivate computational and experimental scientists and engineers to collaborate more intensely on ﬁlling the existing gaps in knowledge. In this way, we expect that research will overcome a bottleneck stage in the development and optimization of multiscale models, and thus the fundamental understanding of plasma–surface interaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000754799700001	Publication Date	2021-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1931-9401	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.667	Times cited		Open Access	OpenAccess
	Notes	Asml; P. Vanraes acknowledges funding by ASML for the project “Computational simulation of plasma etching of trench structures.” P. Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code, and Karel Venken for his technical help with the server maintenance and use. P. Vanraes and A. Bogaerts want to express their gratitude to Mark J. Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes and for the interesting exchange of views. S. P. Venugopalan wishes to thank Sander Wuister, Coen Verschuren, Michael Kubis, Mohammad Kamali,			Approved	Most recent IF: 13.667
	Call Number	PLASMANT @ plasmant @c:irua:183287			Serial	6814
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	Author	Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X.
	Title	Machine learning-driven optimization of plasma-catalytic dry reforming of methane			Type	A1 Journal Article
	Year	2024	Publication	Journal of Energy Chemistry	Abbreviated Journal	Journal of Energy Chemistry
	Volume	96	Issue		Pages	153-163
	Keywords	A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-4956	ISBN		Additional Links
	Impact Factor	13.1	Times cited		Open Access
	Notes	This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393.			Approved	Most recent IF: 13.1; 2024 IF: 2.594
	Call Number	PLASMANT @ plasmant @			Serial	9124
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	Author	Loenders, B.; Michiels, R.; Bogaerts, A.
	Title	Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions			Type	A1 Journal Article
	Year	2023	Publication	Journal of Energy Chemistry	Abbreviated Journal	Journal of Energy Chemistry
	Volume	85	Issue		Pages	501-533
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Plasma-catalytic dry reforming of CH4 (DRM) is promising to convert the greenhouse gasses CH4 and CO2 into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products, because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex, as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, highlighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic systems. Finally, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for improvement. For instance, we believe that plasma-catalytic DRM may benefit more from higher reaction temperatures, at which vibrational excitation can enhance the surface reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2023-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-4956	ISBN		Additional Links	UA library record
	Impact Factor	13.1	Times cited		Open Access	Not_Open_Access
	Notes	This research was supported by the FWO-SBO project PlasMa- CatDESIGN (FWO grant ID S001619N), the FWO fellowship of R. Michiels (FWO grant ID 1114921N), and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government.			Approved	Most recent IF: 13.1; 2023 IF: 2.594
	Call Number	PLASMANT @ plasmant @c:irua:198159			Serial	8806
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	Author	Wanten, B.; Vertongen, R.; De Meyer, R.; Bogaerts, A.
	Title	Plasma-based CO2 conversion: How to correctly analyze the performance?			Type	A1 journal article
	Year	2023	Publication	Journal of Energy Chemistry	Abbreviated Journal	Journal of Energy Chemistry
	Volume	86	Issue		Pages	180-196
	Keywords	A1 journal article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001070885000001	Publication Date	2023-07-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-4956	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.1	Times cited		Open Access	Not_Open_Access
	Notes	We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant ID 110221N), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement No 810182 – SCOPE ERC Synergy project), and the Methusalem funding of the University of Antwerp. We acknowledge the icons from the graphical abstract made by dDara, geotatah, Spashicons and Freepik on www.flaticon.com. We also thank Stein Maerivoet, Joachim Slaets, Elizabeth Mercer, Colín Ó’Modráin, Joran Van Turnhout, Pepijn Heirman, dr. Yury Gorbanev, dr. Fanny Girard-Sahun and dr. Sean Kelly for the interesting discussions and feedback.			Approved	Most recent IF: 13.1; 2023 IF: 2.594
	Call Number	PLASMANT @ plasmant @c:irua:198709			Serial	8816
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	Author	Salden, A.; Budde, M.; Garcia-Soto, C.A.; Biondo, O.; Barauna, J.; Faedda, M.; Musig, B.; Fromentin, C.; Nguyen-Quang, M.; Philpott, H.; Hasrack, G.; Aceto, D.; Cai, Y.; Jury, F.A.; Bogaerts, A.; Da Costa, P.; Engeln, R.; Galvez, M.E.; Gans, T.; Garcia, T.; Guerra, V.; Henriques, C.; Motak, M.; Navarro, M.V.; Parvulescu, V.I.; Van Rooij, G.; Samojeden, B.; Sobota, A.; Tosi, P.; Tu, X.; Guaitella, O.
	Title	Meta-analysis of CO₂ conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database			Type	A1 Journal article
	Year	2023	Publication	Journal of energy chemistry	Abbreviated Journal
	Volume	86	Issue		Pages	318-342
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper brings the comparison of performances of CO2 conversion by plasma and plasma-assisted catalysis based on the data collected from literature in this field, organised in an open access online data-base. This tool is open to all users to carry out their own analyses, but also to contributors who wish to add their data to the database in order to improve the relevance of the comparisons made, and ultimately to improve the efficiency of CO2 conversion by plasma-catalysis. The creation of this database and data-base user interface is motivated by the fact that plasma-catalysis is a fast-growing field for all CO2 con-version processes, be it methanation, dry reforming of methane, methanolisation, or others. As a result of this rapid increase, there is a need for a set of standard procedures to rigorously compare performances of different systems. However, this is currently not possible because the fundamental mechanisms of plasma-catalysis are still too poorly understood to define these standard procedures. Fortunately how-ever, the accumulated data within the CO2 plasma-catalysis community has become large enough to war-rant so-called “big data” studies more familiar in the fields of medicine and the social sciences. To enable comparisons between multiple data sets and make future research more effective, this work proposes the first database on CO2 conversion performances by plasma-catalysis open to the whole community. This database has been initiated in the framework of a H2020 European project and is called the “PIONEER DataBase”. The database gathers a large amount of CO2 conversion performance data such as conversion rate, energy efficiency, and selectivity for numerous plasma sources coupled with or without a catalyst. Each data set is associated with metadata describing the gas mixture, the plasma source, the nature of the catalyst, and the form of coupling with the plasma. Beyond the database itself, a data extraction tool with direct visualisation features or advanced filtering functionalities has been developed and is available online to the public. The simple and fast visualisation of the state of the art puts new results into context, identifies literal gaps in data, and consequently points towards promising research routes. More advanced data extraction illustrates the impact that the database can have in the understanding of plasma-catalyst coupling. Lessons learned from the review of a large amount of literature during the setup of the database lead to best practice advice to increase comparability between future CO2 plasma-catalytic studies. Finally, the community is strongly encouraged to contribute to the database not only to increase the visibility of their data but also the relevance of the comparisons allowed by this tool. (c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. This is an open access article under the CC BY license (http://creati- vecommons.org/licenses/by/4.0/).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001083545900001	Publication Date	2023-08-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-4956	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 13.1; 2023 IF: 2.594
	Call Number	UA @ admin @ c:irua:200416			Serial	9056
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	Author	Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C.
	Title	Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit			Type	A1 Journal article
	Year	2020	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	10	Issue	12	Pages	6726-6734
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the inﬂuence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to aﬀect transformations at conditions inaccessible through thermal routes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000543663800015	Publication Date	2020-06-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.9	Times cited		Open Access
	Notes	University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Oﬃce of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Oﬃce of Scientiﬁc Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diﬀractometer and the transmission electron microscope, respectively.			Approved	Most recent IF: 12.9; 2020 IF: 10.614
	Call Number	PLASMANT @ plasmant @c:irua:170713			Serial	6405
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	Author	Cui, Z.; Meng, S.; Yi, Y.; Jafarzadeh, A.; Li, S.; Neyts, E.C.; Hao, Y.; Li, L.; Zhang, X.; Wang, X.; Bogaerts, A.
	Title	Plasma-catalytic methanol synthesis from CO₂ hydrogenation over a supported Cu cluster catalyst : insights into the reaction mechanism			Type	A1 Journal article
	Year	2022	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	12	Issue	2	Pages	1326-1337
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-catalytic CO, hydrogenation for methanol production is gaining increasing interest, but our understanding of its reaction mechanism remains primitive. We present a combined experimental/computational study on plasma-catalytic CO, hydrogenation to CH3OH over a size-selected Cu/gamma-Al2O3 catalyst. Our experiments demonstrate a synergistic effect between the Cu/gamma-Al2O3 catalyst and the CO2/H-2 plasma, achieving a CO2 conversion of 10% at 4 wt % Cu loading and a CH3OH selectivity near 50% further rising to 65% with H2O addition (for a H2O/CO2 ratio of 1). Furthermore, the energy consumption for CH3OH production was more than 20 times lower than with plasma only. We carried out density functional theory calculations over a Cu-13/gamma-Al2O3 model, which reveal that the interfacial sites of the Cu-13 cluster and gamma-Al2O3 support show a bifunctional effect: they not only activate the CO2 molecules but also strongly adsorb key intermediates to promote their hydrogenation further. Reactive plasma species can regulate the catalyst surface reactions via the Eley-Rideal (E-R) mechanism, which accelerates the hydrogenation process and promotes the generation of the key intermediates. H2O can promote the CH3OH desorption by competitive adsorption over the Cu-13/gamma-Al2O3 surface. This study provides new insights into CO2 hydrogenation through plasma catalysis, and it provides inspiration for the conversion of some other small molecules (CH4, N-2, CO, etc.) by plasma catalysis using supported-metal clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000742735600001	Publication Date	2022-01-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.9	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.9
	Call Number	UA @ admin @ c:irua:186416			Serial	7192
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	Author	Van Aelst, J.; Verboekend, D.; Philippaerts, A.; Nuttens, N.; Kurttepeli, M.; Gobechiya, E.; Haouas, M.; Sree, S.P.; Denayer, J.F.M.; Martens, J.A.; Kirschhock, C.E.A.; Taulelle, F.; Bals, S.; Baron, G.V.; Jacobs, P.A.; Sels, B.F.
	Title	Catalyst design by NH₄OH treatment of USY zeolite			Type	A1 Journal article
	Year	2015	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	25	Issue	25	Pages	7130-7144
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Hierarchical zeolites are a class of superior catalysts which couples the intrinsic zeolitic properties to enhanced accessibility and intracrystalline mass transport to and from the active sites. The design of hierarchical USY (Ultra-Stable Y) catalysts is achieved using a sustainable postsynthetic room temperature treatment with mildly alkaline NH4OH ( 0.02(M)) solutions. Starting from a commercial dealuminated USY zeolite (Si/Al = 47), a hierarchical material is obtained by selective and tuneable creation of interconnected and accessible small mesopores (2- 6 nm). In addition, the treatment immediately yields the NH4+ form without the need for additional ion exchange. After NH4OH modification, the crystal morphology is retained, whereas the microporosity and relative crystallinity are decreased. The gradual formation of dense amorphous phases throughout the crystal without significant framework atom leaching rationalizes the very high material yields (>90%). The superior catalytic performance of the developed hierarchical zeolites is demonstrated in the acid-catalyzed isomerization of alpha-pinene and the metal-catalyzed conjugation of safflower oil. Significant improvements in activity and selectivity are attained, as well as a lowered susceptibility to deactivation. The catalytic performance is intimately related to the introduced mesopores, hence enhanced mass transport capacity, and the retained intrinsic zeolitic properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000366503700003	Publication Date	2015-10-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	64	Open Access	OpenAccess
	Notes	; The authors thank Dr. M. Thommes and Dr. K. Cychosz for numerous and helpful discussions on the correct evaluation of the Ar isotherms. I. Cuppens is acknowledged for ICP-AES analyses. Research was funded through a PhD grant to J.V.A. of the Agency for Innovation by Science and Technology in Flanders (IWT). D.V. and A.P. acknowledge F.W.O.-Vlaanderen (Research Foundation Flanders) for a postdoctoral fellowship. N.N. thanks the KU Leuven for financial support (FLOF). E.G., C.K., and J.M. acknowledge the long-term structural funding by the Flemish Government (Methusalem). S.B. acknowledges the European Research Council for funding under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC grant agreement No. 335078-COLOURATOMS. The authors are grateful for financial support by the Belgian government through Interuniversity Attraction Poles (IAP-PAI). They also thank Oleon NV for supplying safflower oil. ; ecas_Sara			Approved	Most recent IF: 12.124; 2015 IF: 11.805
	Call Number	UA @ lucian @ c:irua:130214			Serial	4147
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	Author	Khalilov, U.; Bogaerts, A.; Neyts, E.C.
	Title	Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors			Type	A1 Journal article
	Year	2015	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	6	Issue	6	Pages	10306
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
	Address	PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000367584500001	Publication Date	2015-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	37	Open Access
	Notes	The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code.			Approved	Most recent IF: 12.124; 2015 IF: 11.470
	Call Number	c:irua:129975			Serial	3990
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	Author	Philippaerts, A.; Paulussen, S.; Breesch, A.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Sels, B.; Jacobs, P.
	Title	Unprecedented shape selectivity in hydrogenation of triacylglycerol molecules with Pt/ZSM-5 zeolite			Type	A1 Journal article
	Year	2011	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	50	Issue	17	Pages	3947-3949
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Well tuned: ZSM-5 with platinum nanoparticles preferably hydrogenates trans fatty acids over cis isomers in model triacylglycerols for geometric reasons. The central fatty acid chain reacts faster, pointing to pore mouth adsorption in a tuning fork conformation (see picture). This conformation induces stepwise hydrogenation, resulting in fast removal of the unstable central triene, while formation of saturated chains is limited.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000289514100025	Publication Date	2011-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 11.994; 2011 IF: 13.455
	Call Number	UA @ lucian @ c:irua:88381			Serial	3814
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	Author	Kirschhock, C.E.A.; Liang, D.; Aerts, A.; Aerts, C.A.; Kremer, S.P.B.; Jacobs, P.A.; Van Tendeloo, G.; Martens, J.A.
	Title	On the TEM and AFM evidence of zeosil nanoslabs present during the synthesis of silicalite-1 : reply			Type	L1 Letter to the editor
	Year	2004	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	43	Issue	35	Pages	4562-4564
	Keywords	L1 Letter to the editor; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000224008400003	Publication Date	2004-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;1521-3773;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access
	Notes	Fwo; Iap-Pai			Approved	Most recent IF: 11.994; 2004 IF: 9.161
	Call Number	UA @ lucian @ c:irua:103253			Serial	2457
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	Author	De Backer, J.; Lin, A.; Berghe, W.V.; Bogaerts, A.; Hoogewijs, D.
	Title	Cytoglobin inhibits non-thermal plasma-induced apoptosis in melanoma cells through regulation of the NRF2-mediated antioxidant response			Type	A1 Journal article
	Year	2022	Publication	Redox Biology	Abbreviated Journal	Redox Biol
	Volume	55	Issue		Pages	102399
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES)
	Abstract	Melanoma arises from pigment-producing cells called melanocytes located in the basal layers of the epidermis of the skin. Cytoglobin (CYGB) is a ubiquitously expressed hexacoordinated globin that is highly enriched in melanocytes and frequently downregulated during melanomagenesis. Previously, we showed that non-thermal plasma (NTP)-produced reactive oxygen and nitrogen species (RONS) lead to the formation of an intra molecular disulfide bridge that would allow CYGB to function as a redox-sensitive protein. Here, we investigate the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels, and we explore the role of CYGB in determining treatment outcome. Our findings are consistent with previous studies supporting that NTP cytotoxicity is mediated through the production of RONS and leads to apoptotic cell death in melanoma cells. Furthermore, we show that NTP-treated solutions elicit an antioxidant response through the activation of nuclear factor erythroid 2–related factor 2 (NRF2). The knock down and overexpression of CYGB respectively sensitizes and protects melanoma cells from RONS-induced apoptotic cell death. The presence of CYGB enhances heme-oxygenase 1 (HO-1) and NRF2 protein expression levels, whereas the absence impairs their expression. Moreover, analysis of the CYGB-dependent transcriptome demonstrates the tumor suppressor long non-coding RNA maternally expressed 3 (MEG3) as a hitherto unde scribed link between CYGB and NRF2. Thus, the presence of CYGB, at least in melanoma cells, seems to play a central role in determining the therapeutic outcome of RONS-inducing anticancer therapies, like NTP-treated solutions, possessing both tumor-suppressive and oncogenic features. Hence, CYGB expression could be of in terest either as a biomarker or as a candidate for future targeted therapies in melanoma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000844595100002	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2213-2317	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.4	Times cited		Open Access	OpenAccess
	Notes	This work was funded in part by the Research Foundation – Flanders (FWO) and the Flemish Government. The FWO fellowships and grants that funded this work include: 12S9221 N (Abraham Lin) and G044420 N (Abraham Lin and Annemie Bogaerts). Joey De Backer acknowledges a visiting fellowship from the University of Fribourg. David Hoogewijs acknowledges support by the Swiss National Science Foundation (grants 31003A173000 and 310030207460).			Approved	Most recent IF: 11.4
	Call Number	PLASMANT @ plasmant @c:irua:190635			Serial	7101
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	Author	Oliveira, M.C.; Verswyvel, H.; Smits, E.; Cordeiro, R.M.; Bogaerts, A.; Lin, A.
	Title	The pro- and anti-tumoral properties of gap junctions in cancer and their role in therapeutic strategies			Type	A1 Journal article
	Year	2022	Publication	Redox Biology	Abbreviated Journal	Redox Biol
	Volume	57	Issue		Pages	102503
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
	Abstract	Gap junctions (GJs), essential structures for cell-cell communication, are made of two hemichannels (commonly called connexons), one on each adjacent cell. Found in almost all cells, GJs play a pivotal role in many physiological and cellular processes, and have even been linked to the progression of diseases, such as cancer. Modulation of GJs is under investigation as a therapeutic strategy to kill tumor cells. Furthermore, GJs have also been studied for their key role in activating anti-cancer immunity and propagating radiation- and oxidative stress-induced cell death to neighboring cells, a process known as the bystander effect. While, gap junction (GJ)based therapeutic strategies are being developed, one major challenge has been the paradoxical role of GJs in both tumor progression and suppression, based on GJ composition, cancer factors, and tumoral context. Therefore, understanding the mechanisms of action, regulation, and the dual characteristics of GJs in cancer is critical for developing effective therapeutics. In this review, we provide an overview of the current under standing of GJs structure, function, and paradoxical pro- and anti-tumoral role in cancer. We also discuss the treatment strategies to target these GJs properties for anti-cancer responses, via modulation of GJ function.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000871090800004	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2213-2317	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	11.4	Times cited		Open Access	OpenAccess
	Notes	We thank Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted, and the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp, for providing the computational resources needed for running the simulations. This work was also funded in part by the funded by the Research Foundation – Flanders (FWO) and the Flemish Government. The FWO fellowships and grants that funded this work include: 12S9221N (Abraham Lin), G044420N (Abraham Lin and Annemie Bogaerts), and 1S67621N (Hanne Verswyvel). Figs. 1, 4 and 5 were created in BioRender.com.			Approved	Most recent IF: 11.4
	Call Number	PLASMANT @ plasmant @c:irua:191362			Serial	7112
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	Author	Han, I.; Song, I.S.; Choi, S.A.; Lee, T.; Yusupov, M.; Shaw, P.; Bogaerts, A.; Choi, E.H.; Ryu, J.J.
	Title	Bioactive Nonthermal Biocompatible Plasma Enhances Migration on Human Gingival Fibroblasts			Type	A1 Journal article
	Year	2023	Publication	Advanced healthcare materials	Abbreviated Journal
	Volume	12	Issue	4	Pages	2200527
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This study hypothesizes that the application of low-dose nonthermal biocompatible dielectric barrier discharge plasma (DBD-NBP) to human gingival fibroblasts (HGFs) will inhibit colony formation but not cell death and induce matrix metalloproteinase (MMP) expression, extracellular matrix (ECM) degradation, and subsequent cell migration, which can result in enhanced wound healing. HGFs treated with plasma for 3 min migrate to each other across the gap faster than those in the control and 5-min treatment groups on days 1 and 3. The plasma-treated HGFs show significantly high expression levels of the cell cycle arrest-related p21 gene and enhanced MMP activity. Focal adhesion kinase (FAK) mediated attenuation of wound healing or actin cytoskeleton rearrangement, and plasma-mediated reversal of this attenuation support the migratory effect of DBD-NBP. Further, this work performs computer simulations to investigate the effect of oxidation on the stability and conformation of the catalytic kinase domain (KD) of FAK. It is found that the oxidation of highly reactive amino acids (AAs) Cys427, Met442, Cys559, Met571, Met617, and Met643 changes the conformation and increases the structural flexibility of the FAK protein and thus modulates its function and activity. Low-dose DBD-NBP-induces host cell cycle arrest, ECM breakdown, and subsequent migration, thus contributing to the enhanced wound healing process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000897762100001	Publication Date	2022-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2192-2640	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10	Times cited		Open Access	OpenAccess
	Notes	National Research Foundation of Korea; Kementerian Pendidikan, 2020R1I1A1A01073071 2021R1A6A1A03038785 ;			Approved	Most recent IF: 10; 2023 IF: 5.11
	Call Number	PLASMANT @ plasmant @c:irua:192804			Serial	7242
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	Author	Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A.
	Title	Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H₂at Reduced Temperature			Type	A1 Journal article
	Year	2021	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	11	Issue	3	Pages	1765-1773
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000618540300057	Publication Date	2021-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.614	Times cited		Open Access	OpenAccess
	Notes	Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge ﬁnancial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249].			Approved	Most recent IF: 10.614
	Call Number	PLASMANT @ plasmant @c:irua:175880			Serial	6675
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	Author	Manaigo, F.; Rouwenhorst, K.; Bogaerts, A.; Snyders, R.
	Title	Feasibility study of a small-scale fertilizer production facility based on plasma nitrogen fixation			Type	A1 Journal Article
	Year	2024	Publication	Energy Conversion and Management	Abbreviated Journal	Energy Conversion and Management
	Volume	302	Issue		Pages	118124
	Keywords	A1 Journal Article; Plasma-based nitrogen fixation Haber-Bosch Feasibility study Fertilizer production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001171038200001	Publication Date	2024-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0196-8904	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	10.4	Times cited		Open Access	Not_Open_Access
	Notes	This research is supported by the FNRS-FWO project ‘‘NITROPLASM’’, EOS O005118F. The authors thank Dr. L. Hollevoet (KU Leuven) for the draft reviewing and for providing additional information on the lean NO???? trap.			Approved	Most recent IF: 10.4; 2024 IF: 5.589
	Call Number	PLASMANT @ plasmant @c:irua:204351			Serial	8992
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	Author	Osorio-Tejada, J.; van't Veer, K.; Long, N.V.D.; Tran, N.N.; Fulcheri, L.; Patil, B.S.; Bogaerts, A.; Hessel, V.
	Title	Sustainability analysis of methane-to-hydrogen-to-ammonia conversion by integration of high-temperature plasma and non-thermal plasma processes			Type	A1 Journal article
	Year	2022	Publication	Energy Conversion And Management	Abbreviated Journal	Energ Convers Manage
	Volume	269	Issue		Pages	116095
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The Covid era has made us aware of the need for resilient, self-sufficient, and local production. We are likely willing to pay an extra price for that quality. Ammonia (NH3) synthesis accounts for 2 % of global energy production and is an important point of attention for the development of green energy technologies. Therefore, we propose a thermally integrated process for H2 production and NH3 synthesis using plasma technology, and we evaluate its techno-economic performance and CO2 footprint by life cycle assessment (LCA). The key is to integrate energy-wise a high-temperature plasma (HTP) process, with a (low-temperature) non-thermal plasma (NTP) process and to envision their joint economic potential. This particularly means raising the temperature of the NTP process, which is typically below 100 ◦ C, taking advantage of the heat released from the HTP process. For that purpose, we proposed the integrated process and conducted chemical kinetics simulations in the NTP section to determine the thermodynamically feasible operating window of this novel combined plasma process. The results suggest that an NH3 yield of 2.2 mol% can be attained at 302 ◦ C at an energy yield of 1.1 g NH3/kWh. Cost calculations show that the economic performance is far from commercial, mainly because of the too low energy yield of the NTP process. However, when we base our costs on the best literature value and plausible future scenarios for the NTP energy yield, we reach a cost prediction below 452 $/tonne NH3, which is competitive with conventional small-scale Haber-Bosch NH3 synthesis for distributed production. In addition, we demonstrate that biogas can be used as feed, thus allowing the proposed integrated reactor concept to be part of a biogas-to-ammonia circular concept. Moreover, by LCA we demonstrate the environmental benefits of the proposed plant, which could cut by half the carbon emissions when supplied by photovoltaic electricity, and even invert the carbon balance when supplied by wind power due to the avoided emissions of the carbon black credits.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000880662100007	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0196-8904	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.4	Times cited		Open Access	OpenAccess
	Notes	European Research Council; European Commission, 810182 ; The authors acknowledge support from the ERC Synergy Grant “Surface-COnfined fast modulated Plasma for process and Energy intensification” (SCOPE), from the European Commission, with Grant No. 810182.			Approved	Most recent IF: 10.4
	Call Number	PLASMANT @ plasmant @c:irua:191785			Serial	7103
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	Author	Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E.
	Title	Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins			Type	A1 Journal article
	Year	2019	Publication	Nucleic acids research	Abbreviated Journal	Nucleic Acids Res
	Volume	47	Issue	13	Pages	7130-7142
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000490556600047	Publication Date	2019-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0305-1048	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.162	Times cited	1	Open Access
	Notes	European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments.			Approved	Most recent IF: 10.162
	Call Number	PLASMANT @ plasmant @c:irua:162105			Serial	5359
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	Author	Neyts, E.C.; Bogaerts, A.
	Title	Combining molecular dynamics with Monte Carlo simulations : implementations and applications			Type	A1 Journal article
	Year	2013	Publication	Theoretical chemistry accounts : theory, computation, and modeling	Abbreviated Journal	Theor Chem Acc
	Volume	132	Issue	2	Pages	1320-12
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000318294700010	Publication Date	2012-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1432-881X;1432-2234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.89	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 1.89; 2013 IF: 2.143
	Call Number	UA @ lucian @ c:irua:104725			Serial	404
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	Author	Samani, M.K.; Ding, X.Z.; Khosravian, N.; Amin-Ahmadi, B.; Yi, Y.; Chen, G.; Neyts, E.C.; Bogaerts, A.; Tay, B.K.
	Title	Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc			Type	A1 Journal article
	Year	2015	Publication	Thin solid films : an international journal on the science and technology of thin and thick films	Abbreviated Journal	Thin Solid Films
	Volume	578	Issue	578	Pages	133-138
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000351686500019	Publication Date	2015-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0040-6090;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.879	Times cited	41	Open Access
	Notes				Approved	Most recent IF: 1.879; 2015 IF: 1.759
	Call Number	c:irua:125517			Serial	3626
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	Author	Jehanathan, N.; Georgieva, V.; Saraiva, M.; Depla, D.; Bogaerts, A.; Van Tendeloo, G.
	Title	The influence of Cr and Y on the micro structural evolution of Mg―Cr―O and Mg―Y―O thin films			Type	A1 Journal article
	Year	2011	Publication	Thin solid films : an international journal on the science and technology of thin and thick films	Abbreviated Journal	Thin Solid Films
	Volume	519	Issue	16	Pages	5388-5396
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Electron microscopy for materials research (EMAT)
	Abstract	The compositional influence of Cr and Y on the microstructure of Mg―Cr―O, and Mg―Y―O films synthesized by reactive magnetron sputtering has been investigated by transmission electron microscopy, X-ray diffraction and molecular dynamics simulations. A decrease in crystallinity is observed in these films as the M (Cr or Y) content is increased. It is found that M forms a solid solution with MgO for metal ratios up to ~ 70% and ~ 50% for Cr and Y respectively. Above ~ 70% Cr metal ratio the Mg―Cr―O films are found to be completely amorphous. The Mg―Y―O films are composed of Mg(Y)O and Y2O3 nano crystallites, up to ~ 50% Y metal ratio. Above this ratio, only Y2O3 nano crystallites are found. The preferential < 111> MgO grain alignment is strongly affected by the increase in M content. For M metal ratios up to ~ 50%, there is a selective promotion of the < 100> MgO grain alignments and a decline in the < 111> grain alignments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000292573500013	Publication Date	2011-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0040-6090;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.879	Times cited	4	Open Access
	Notes	Iwt			Approved	Most recent IF: 1.879; 2011 IF: 1.890
	Call Number	UA @ lucian @ c:irua:89516			Serial	1618
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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	Neyts, E.; Shibuta, Y.; Bogaerts, A.
	Title	Bond switching regimes in nickel and nickel-carbon nanoclusters			Type	A1 Journal article
	Year	2010	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
	Volume	488	Issue	4/6	Pages	202-205
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000275751900020	Publication Date	2010-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.815	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 1.815; 2010 IF: 2.282
	Call Number	UA @ lucian @ c:irua:80998			Serial	248
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