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Author Kumar, N.; Attri, P.; Dewilde, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Inactivation of human pancreatic ductal adenocarcinoma with atmospheric plasma treated media and water: a comparative study Type A1 Journal article
  Year (down) 2018 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 25 Pages 255401  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In recent years, the interest in treating cancer cells with plasma treated media (PTM) and plasma treated water (PTW) has increased tremendously. However, the actions of PTM and PTW are still not entirely understood. For instance, it is not clear whether the action of PTM is due to a modification in proteins/amino acids after plasma treatment of the media, or due to reactive oxygen and nitrogen species (RONS) generated from the plasma, or a combination of both effects. To differentiate between the actions of RONS and modified proteins/amino acids on the treatment of cancer cells, we compared the effects of PTM and PTW on two different pancreatic ductal adenocarcinomas (MiaPaca-2, BxPc3) and pancreatic stellate cells

(PSCs) (hPSC128-SV). PSCs closely interact with cancer cells to create a tumor-promoting environment that stimulates local tumor progression and metastasis. We treated culture media and deionized water with a cold atmospheric plasma (CAP) jet, and subsequently applied this PTM/PTW at various ratios to the pancreatic cancer and PSC cell lines. We evaluated cell death, intracellular ROS concentrations and the mRNA expression profiles of four oxidative stress-related genes, i.e. Mitogen-activated protein kinase 7 (MAPK7), B-cell lymphoma 2 (BCL2), Checkpoint kinase 1 (CHEK1) and DNA damage-inducible transcript 3, also known as C/EBP homologous protein (CHOP). Our findings demonstrate that PTM and PTW have a similar efficacy to kill pancreatic cancer cells, while PTW is slightly more effective in killing PSCs, as compared to PTM. Furthermore, we observed an enhancement of the intracellular ROS concentrations in both pancreatic cancer cells and PSCs. Thus, it is likely that under our experimental conditions, the anti-cancer activity of PTM can be attributed more to the RONS present in the treated liquid, than to the modification of proteins/amino acids in the media. Furthermore, the fact that the chemo-resistant PSCs were killed by PTM/PTW may offer possibilities for new anti-cancer therapies for pancreatic cancer cells, including PSCs.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000434266900001 Publication Date 2018-06-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 6 Open Access OpenAccess  
  Notes We gratefully acknowledge financial support from the Research Foundation—Flanders (FWO) (grant number 12J5617N) and from the European Marie Skłodowska–Curie Individual Fellowship ‘Anticancer-PAM’ within Horizon2020 (grant number 743546). We also thank Atsushi Masamune (Division of Gastroenterology, Tohoku University Graduate School of Medicine, Sendai, Miyagi Prefecture, Japan) for providing us with human PSCs (hPSC128-SV) for this study. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:151962 Serial 4997  
Permanent link to this record
 

 
Author de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. url  doi
openurl 
  Title Defects in amorphous semiconductors : the case of amorphous indium gallium zinc oxide Type A1 Journal article
  Year (down) 2018 Publication Physical review applied Abbreviated Journal Phys Rev Appl  
  Volume 9 Issue 9 Pages 054039  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a-IGZO). The proposed approach consists of organizing defects into two categories: point defects, generating structural anomalies such as metal-metal or oxygen-oxygen bonds, and defects emerging from changes in the material stoichiometry, such as vacancies and interstitial atoms. Based on first-principles simulations, it is argued that the defects originating from the second group always act as perfect donors or perfect acceptors. This classification simplifies and rationalizes the nature of defects in amorphous phases. In a-IGZO, the most important point defects are metal-metal bonds (or small metal clusters) and peroxides (O-O single bonds). Electrons are captured by metal-metal bonds and released by the formation of peroxides. The presence of hydrogen can lead to two additional types of defects: metal-hydrogen defects, acting as acceptors, and oxygen-hydrogen defects, acting as donors. The impact of these defects is linked to different instabilities observed in a-IGZO. Specifically, the diffusion of hydrogen and oxygen is connected to positive-and negative-bias stresses, while negative-bias illumination stress originates from the formation of peroxides.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication College Park, Md Editor  
  Language Wos 000433070900003 Publication Date 2018-05-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.808 Times cited 7 Open Access OpenAccess  
  Notes Approved Most recent IF: 4.808  
  Call Number UA @ lucian @ c:irua:151497 Serial 5019  
Permanent link to this record
 

 
Author Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M. doi  openurl
  Title Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations Type A1 Journal article
  Year (down) 2018 Publication ECS journal of solid state science and technology Abbreviated Journal Ecs J Solid State Sc  
  Volume 7 Issue 6 Pages N73-N80  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first principles calculations with Non-Equilibrium Green functions transport simulations. The evolution of the intrinsic contact resistivity with the doping concentration is found to saturate at similar to 2 x 10(-10) Omega.cm(2) for the case of TiSi and imposes an intrinsic limit to the ultimate contact resistance achievable for n-doped Silamorphous-TiSi (aTiSi). The limit arises from the intrinsic properties of the semiconductors and of the metals such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting heavy electron effective mass metals with semiconductor helps reducing the interface intrinsic contact resistivity. This observation seems to hold true regardless of the 3D character of the semiconductor, as illustrated for the case of three 2D semiconducting materials, namely MoS2, ZrS2 and HfS2. (C) The Author(s) 2018. Published by ECS.  
  Address  
  Corporate Author Thesis  
  Publisher Electrochemical society Place of Publication Pennington (N.J.) Editor  
  Language Wos 000440836000004 Publication Date 2018-05-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2162-8769; 2162-8777 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.787 Times cited 2 Open Access Not_Open_Access  
  Notes ; The authors thank the imec core CMOS program members, the European Commission, its TAKEMI5 ECSEL research project and the local authorities for their support. ; Approved Most recent IF: 1.787  
  Call Number UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205 Serial 5130  
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Author Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. pdf  url
doi  openurl
  Title Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux Type A1 Journal article
  Year (down) 2018 Publication Carbon Abbreviated Journal Carbon  
  Volume 137 Issue Pages 527-532  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440661700056 Publication Date 2018-05-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.337 Times cited 4 Open Access Not_Open_Access: Available from 25.05.2020  
  Notes DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. Approved Most recent IF: 6.337  
  Call Number PLASMANT @ plasmant @c:irua:152172 Serial 4993  
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Author Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S. pdf  doi
openurl 
  Title Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod Type A1 Journal article
  Year (down) 2018 Publication Advanced Optical Materials Abbreviated Journal Adv Opt Mater  
  Volume 6 Issue 15 Pages 1800440  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440815200023 Publication Date 2018-05-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2195-1071 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.875 Times cited 37 Open Access Not_Open_Access  
  Notes ; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ; Approved Most recent IF: 6.875  
  Call Number UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112 Serial 5082  
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Author Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Enhancement of plasma generation in catalyst pores with different shapes Type A1 Journal article
  Year (down) 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 27 Issue 5 Pages 055008  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma generation inside catalyst pores is of utmost importance for plasma catalysis, as the existence of plasma species inside the pores affects the active surface area of the catalyst available to the plasma species for catalytic reactions. In this paper, the electric field enhancement, and thus the plasma production inside catalyst pores with different pore shapes is studied with a two-dimensional fluid model. The results indicate that the electric field will be significantly enhanced near tip-like structures. In a conical pore with small opening, the strongest electric field appears at the opening and bottom corners of the pore, giving rise to a prominent ionization rate throughout the pore. For a cylindrical pore, the electric field is only enhanced at the bottom corners of the pore, with lower absolute value, and thus the ionization rate inside the pore is only slightly enhanced. Finally, in a conical pore with large opening, the electric field is characterized by a maximum at the bottom of the pore, yielding a similar behavior for the ionization rate. These results demonstrate that the shape of the pore has a significantly influence on the electric field enhancement, and thus modifies the plasma properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000432351700002 Publication Date 2018-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 11 Open Access OpenAccess  
  Notes This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant No. G.0217.14N) and the Fundamental Research Funds for the Central Universities (Grant No. DUT17LK52). Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:151546 Serial 4998  
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Author Lackmann, J.-W.; Wende, K.; Verlackt, C.; Golda, J.; Volzke, J.; Kogelheide, F.; Held, J.; Bekeschus, S.; Bogaerts, A.; Schulz-von der Gathen, V.; Stapelmann, K. url  doi
openurl 
  Title Chemical fingerprints of cold physical plasmas – an experimental and computational study using cysteine as tracer compound Type A1 Journal article
  Year (down) 2018 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 8 Issue 1 Pages 7736  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Reactive oxygen and nitrogen species released by cold physical plasma are being proposed as effectors in various clinical conditions connected to inflammatory processes. As these plasmas can be tailored in a wide range, models to compare and control their biochemical footprint are desired to infer on the molecular mechanisms underlying the observed effects and to enable the discrimination between different plasma sources. Here, an improved model to trace short-lived reactive species is presented. Using FTIR, high-resolution mass spectrometry, and molecular dynamics computational simulation, covalent modifications of cysteine treated with different plasmas were deciphered and the respective product pattern used to generate a fingerprint of each plasma source. Such, our experimental model allows a fast and reliable grading of the chemical potential of plasmas used for medical purposes. Major reaction products were identified to be cysteine sulfonic acid, cystine, and cysteine fragments. Less abundant products, such as oxidized cystine derivatives or S-nitrosylated cysteines, were unique to different plasma sources or operating conditions. The data collected point at hydroxyl radicals, atomic O, and singlet oxygen as major contributing species that enable an impact on cellular thiol groups when applying cold plasma in vitro or in vivo.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000432275800035 Publication Date 2018-05-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 19 Open Access OpenAccess  
  Notes This work was supported by the German Research Foundation (DFG, grant PAK816 to V.SvdG.), the Federal German Ministry of Education and Research (grant number 03Z22DN12 to K.W. and 03Z22DN11 to S.B.), and the FWO-Flanders (grant number G012413N to A.B.). K.W. likes to thank T. von Woedtke and K.-D. Weltmann for constant support. The authors thank K. Kartaschew for fruitful discussion and G. Bruno for support during mock studies. Approved Most recent IF: 4.259  
  Call Number PLASMANT @ plasmant @c:irua:151241 Serial 4957  
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Author Yusupov, M.; Lackmann, J.-W.; Razzokov, J.; Kumar, S.; Stapelmann, K.; Bogaerts, A. pdf  url
doi  openurl
  Title Impact of plasma oxidation on structural features of human epidermal growth factor Type A1 Journal article
  Year (down) 2018 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 15 Issue 8 Pages 1800022  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We perform computer simulations supported by experiments to investigate the oxidation of an important signaling protein, that is, human epidermal growth factor (hEGF), caused by cold atmospheric plasma (CAP) treatment. Specifically, we study the conformational changes of hEGF with different degrees of oxidation, to mimic short and long CAP treatment times. Our results indicate that the oxidized structures become more flexible, due to their conformational changes and breakage of the disulfide bonds, especially at higher oxidation degrees. MM/GBSA calculations reveal that an increasing oxidation level leads to a lower binding free energy of hEGF with its receptor. These results help to understand the fundamentals of the use of CAP for wound healing versus cancer treatment at short and longer treatment times.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441895700004 Publication Date 2018-05-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 7 Open Access Not_Open_Access  
  Notes Fonds Wetenschappelijk Onderzoek, 1200216N ; Bundesministerium für Bildung und Forschung, 03Z22DN12 ; Approved Most recent IF: 2.846  
  Call Number PLASMANT @ plasmant @c:irua:152815 Serial 5008  
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Author Vanraes, P.; Wardenier, N.; Surmont, P.; Lynen, F.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C.; Bogaerts, A. pdf  url
doi  openurl
  Title Removal of alachlor, diuron and isoproturon in water in a falling film dielectric barrier discharge (DBD) reactor combined with adsorption on activated carbon textile: Reaction mechanisms and oxidation by-products Type A1 Journal article
  Year (down) 2018 Publication Journal of hazardous materials Abbreviated Journal J Hazard Mater  
  Volume 354 Issue Pages 180-190  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A falling film dielectric barrier discharge (DBD) plasma reactor combined with adsorption on activated carbon textile material was optimized to minimize the formation of hazardous oxidation by-products from the treatment of persistent pesticides (alachlor, diuron and isoproturon) in water. The formation of by-products and the reaction mechanism was investigated by HPLC-TOF-MS. The maximum concentration of each by-product was at least two orders of magnitude below the initial pesticide concentration, during the first 10 min of treatment. After 30 min of treatment, the individual by-product concentrations had decreased to values of at least three orders of magnitude below the initial pesticide concentration. The proposed oxidation pathways revealed five main oxidation steps: dechlorination, dealkylation, hydroxylation, addition of a double-bonded oxygen and nitrification. The latter is one of the main oxidation mechanisms of diuron and isoproturon for air plasma treatment. To our knowledge, this is the first time that the formation of nitrificated intermediates is reported for the plasma treatment of non-phenolic compounds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000437814600021 Publication Date 2018-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-3894 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.065 Times cited 4 Open Access Not_Open_Access: Available from 04.05.2020  
  Notes This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors would like to thank Carbon Cloth Division for Zorflex® samples and personally thank Jack Taylor for fruitful discussion of active carbon water treatment processes Approved Most recent IF: 6.065  
  Call Number PLASMANT @ plasmant @c:irua:152179 Serial 4989  
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Author Uytdenhouwen, Y.; Van Alphen, S.; Michielsen, I.; Meynen, V.; Cool, P.; Bogaerts, A. pdf  url
doi  openurl
  Title A packed-bed DBD micro plasma reactor for CO 2 dissociation: Does size matter? Type A1 Journal article
  Year (down) 2018 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 348 Issue Pages 557-568  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract DBD plasma reactors are of great interest for environmental and energy applications, such as CO2 conversion, but they suffer from limited conversion and especially energy efficiency. The introduction of packing materials has been a popular subject of investigation in order to increase the reactor performance. Reducing the discharge gap of the reactor below one millimetre can enhance the plasma performance as well. In this work, we combine both effects and use a packed-bed DBD micro plasma reactor to investigate the influence of gap size reduction, in combination with a packing material, on the conversion and efficiency of CO2 dissociation. Packing materials used in this work were SiO2, ZrO2, and Al2O3 spheres as well as glass wool. The results are compared to a regular size reactor as a benchmark. Reducing the discharge gap can greatly increase the CO2 conversion, although at a lower energy efficiency. Adding a packing material further increases the conversion when keeping a constant residence time, but is greatly dependent on the material composition, gap and sphere size used. Maximum conversions of 50–55% are obtained for very long residence times (30 s and higher) in an empty reactor or with certain packing material combinations, suggesting a balance in CO2 dissociation and recombination reactions. The maximum energy efficiency achieved is 4.3%, but this is for the regular sized reactor at a short residence time (7.5 s). Electrical characterization is performed to reveal some trends in the electrical behaviour of the plasma upon reduction of the discharge gap and addition of a packing material.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000434467000055 Publication Date 2018-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 22 Open Access Not_Open_Access: Available from 03.05.2020  
  Notes We acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; Grant Number: G.0254.14N) and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. Approved Most recent IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:151238 Serial 4956  
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Author Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane Type A1 Journal Article
  Year (down) 2018 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 17 Pages 9389-9396  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000431723700014 Publication Date 2018-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 1 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:151529c:irua:152816 Serial 5000  
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Author Dhayalan, S.K.; Kujala, J.; Slotte, J.; Pourtois, G.; Simoen, E.; Rosseel, E.; Hikavyy, A.; Shimura, Y.; Loo, R.; Vandervorst, W. url  doi
openurl 
  Title On the evolution of strain and electrical properties in as-grown and annealed Si:P epitaxial films for source-drain stressor applications Type A1 Journal article
  Year (down) 2018 Publication ECS journal of solid state science and technology Abbreviated Journal Ecs J Solid State Sc  
  Volume 7 Issue 5 Pages P228-P237  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Heavily P doped Si:P epitaxial layers have gained interest in recent times as a promising source-drain stressor material for n type FinFETs (Fin Field Effect Transistors). They are touted to provide excellent conductivity as well as tensile strain. Although the as-grown layers do provide tensile strain, their conductivity exhibits an unfavorable behavior. It reduces with increasing P concentration (P > 1E21 at/cm(3)), accompanied by a saturation in the active carrier concentration. Subjecting the layers to laser annealing increases the conductivity and activates a fraction of P atoms. However, there is also a concurrent reduction in tensile strain (<1%). Literature proposes the formation of local semiconducting Si3P4 complexes to explain the observed behaviors in Si:P [Z. Ye et al., ECS Trans., 50(9) 2013, p. 1007-10111. The development of tensile strain and the saturation in active carrier is attributed to the presence of local complexes while their dispersal on annealing is attributed to strain reduction and increase in active carrier density. However, the existence of such local complexes is not proven and a fundamental void exists in understanding the structure-property correlation in Si:P films. In this respect, our work investigates the reason behind the evolution of strain and electrical properties in the as-grown and annealed Si:P epitaxial layers using ab-initio techniques and corroborate the results with physical characterization techniques. It will be shown that the strain developed in Si:P films is not due to any specific complexes while the formation of Phosphorus-vacancy complexes will be shown responsible for the carrier saturation and the increase in resistivity in the as-grown films. Interstitial/precipitate formation is suggested to be a reason for the strain loss in the annealed films. (C) The Author(s) 2018. Published by ECS.  
  Address  
  Corporate Author Thesis  
  Publisher Electrochemical society Place of Publication Pennington (N.J.) Editor  
  Language Wos 000440834200010 Publication Date 2018-05-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2162-8769; 2162-8777 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.787 Times cited 4 Open Access OpenAccess  
  Notes Approved Most recent IF: 1.787  
  Call Number UA @ lucian @ c:irua:153204 Serial 5122  
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Author Wang, W.; Snoeckx, R.; Zhang, X.; Cha, M.S.; Bogaerts, A. pdf  url
doi  openurl
  Title Modeling Plasma-based CO2and CH4Conversion in Mixtures with N2, O2, and H2O: The Bigger Plasma Chemistry Picture Type A1 Journal article
  Year (down) 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 16 Pages 8704-8723  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Because of the unique properties of plasma technology, its use in gas conversion applications is gaining significant interest around the globe. Plasma-based CO2 and CH4 conversion has become a major research area. Many investigations have already been performed regarding the single-component gases, that is, CO2 splitting and CH4 reforming, as well as for two-component mixtures, that is, dry reforming of methane

(CO2/CH4), partial oxidation of methane (CH4/O2), artificial photosynthesis (CO2/H2O), CO2 hydrogenation (CO2/H2), and even first steps toward the influence of N2 impurities have been taken, that is, CO2/N2 and CH4/N2. In this Feature Article we briefly discuss the advances made in literature for these different steps from a plasma chemistry modeling point of view. Subsequently, we present a comprehensive plasma chemistry set, combining the knowledge gathered in this field so far and supported with extensive experimental data. This set can be used for chemical kinetics plasma modeling for all possible combinations of CO2, CH4, N2, O2, and H2O to investigate the bigger picture of the underlying plasmachemical pathways for these mixtures in a dielectric barrier discharge plasma. This is extremely valuable

for the optimization of existing plasma-based CO2 conversion and CH4 reforming processes as well as for investigating the influence of N2, O2, and H2O on these processes and even to support plasma-based multireforming processes.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000431151200002 Publication Date 2018-04-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 28 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid, IAP/7 ; King Abdullah University of Science and Technology; H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0383.16N G.0254.14N ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:150969 Serial 4922  
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Author Wang, W.; Berthelot, A.; Zhang, Q.; Bogaerts, A. pdf  url
doi  openurl
  Title Modelling of plasma-based dry reforming: how do uncertainties in the input data affect the calculation results? Type A1 Journal article
  Year (down) 2018 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 20 Pages 204003  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract One of the main issues in plasma chemistry modeling is that the cross sections and rate coefficients are subject to uncertainties, which yields uncertainties in the modeling results and hence hinders the predictive capabilities. In this paper, we reveal the impact of these uncertainties on the model predictions of plasma-based dry reforming in a dielectric barrier discharge. For this purpose, we performed a detailed uncertainty analysis and sensitivity study. 2000 different combinations of rate coefficients, based on the uncertainty from a log-normal distribution, are used to predict the uncertainties in the model output. The uncertainties in the electron density and electron temperature are around 11% and 8% at the maximum of the power deposition for a 70% confidence level. Still, this can have a major effect on the electron impact rates and hence on the calculated conversions of CO2 and CH4, as well as on the selectivities of CO and H2. For the CO2 and CH4 conversion, we obtain uncertainties of 24% and 33%, respectively. For the CO and H2 selectivity, the corresponding uncertainties are 28% and 14%, respectively. We also identify which reactions contribute most to the uncertainty in the model predictions. In order to improve the accuracy and reliability of plasma chemistry models, we recommend using only verified rate coefficients, and we point out the need for dedicated verification experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000430960600003 Publication Date 2018-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 7 Open Access OpenAccess  
  Notes We acknowledge financial support from the Fund for Scientific Research Flanders (FWO) (Grant No. G.0383.16N) and the TOP-BOF project of the University of Antwerp. The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:151292 Serial 4958  
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Author Bogaerts, A.; Neyts, E.C. url  doi
openurl 
  Title Plasma Technology: An Emerging Technology for Energy Storage Type A1 Journal article
  Year (down) 2018 Publication ACS energy letters Abbreviated Journal Acs Energy Lett  
  Volume 3 Issue 4 Pages 1013-1027  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma technology is gaining increasing interest for gas conversion applications, such as CO2 conversion into value-added chemicals or renewable fuels, and N2 fixation from the air, to be used for the production of small building blocks for, e.g., mineral fertilizers. Plasma is generated by electric power and can easily be switched on/off, making it, in principle, suitable for using intermittent renewable electricity. In this Perspective article, we explain why plasma might be promising for this application. We briefly present the most common types of plasma reactors with their characteristic features, illustrating why some plasma types exhibit better energy efficiency than others. We also highlight current research in the fields of CO2 conversion (including the combined conversion of CO2 with CH4, H2O, or H2) as well as N2 fixation (for NH3 or NOx synthesis). Finally, we discuss the major limitations and steps to be taken for further improvement.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000430369600035 Publication Date 2018-04-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2380-8195 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 56 Open Access OpenAccess  
  Notes Universiteit Antwerpen, TOP research project 32249 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N G.0254.14N G.0383.16N ; Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:150358 Serial 4919  
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Author Zhang, H.; Wang, W.; Li, X.; Han, L.; Yan, M.; Zhong, Y.; Tu, X. pdf  url
doi  openurl
  Title Plasma activation of methane for hydrogen production in a N2 rotating gliding arc warm plasma : a chemical kinetics study Type A1 Journal article
  Year (down) 2018 Publication Chemical engineering journal Abbreviated Journal Chem Eng J  
  Volume 345 Issue 345 Pages 67-78  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this work, a chemical kinetics study on methane activation for hydrogen production in a warm plasma, i.e., N-2 rotating gliding arc (RGA), was performed for the first time to get new insights into the underlying reaction mechanisms and pathways. A zero-dimensional chemical kinetics model was developed, which showed a good agreement with the experimental results in terms of the conversion of CH4 and product selectivities, allowing us to get a better understanding of the relative significance of various important species and their related reactions to the formation and loss of CH4, H-2, and C2H2 etc. An overall reaction scheme was obtained to provide a realistic picture of the plasma chemistry. The results reveal that the electrons and excited nitrogen species (mainly N-2(A)) play a dominant role in the initial dissociation of CH4. However, the H atom induced reaction CH4+ H -> CH3+ H-2, which has an enhanced reaction rate due to the high gas temperature (over 1200 K), is the major contributor to both the conversion of CH4 and H-2 production, with its relative contributions of > 90% and > 85%, respectively, when only considering the forward reactions. The coexistence and interaction of thermochemical and plasma chemical processes in the rotating gliding arc warm plasma significantly enhance the process performance. The formation of C-2 hydrocarbons follows a nearly one-way path of C2H6 -> C2H4 -> C2H2, explaining why the selectivities of C-2 products decreased in the order of C2H2 > C2H4 > C2H6.  
  Address  
  Corporate Author Thesis  
  Publisher Elsevier Sequoia Place of Publication Lausanne Editor  
  Language Wos 000430696500008 Publication Date 2018-03-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited 25 Open Access OpenAccess  
  Notes Approved Most recent IF: 6.216  
  Call Number UA @ lucian @ c:irua:151450 Serial 5036  
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Author Rezaei, F.; Gorbanev, Y.; Chys, M.; Nikiforov, A.; Van Hulle, S.W.H.; Cos, P.; Bogaerts, A.; De Geyter, N. url  doi
openurl 
  Title Investigation of plasma-induced chemistry in organic solutions for enhanced electrospun PLA nanofibers Type A1 Journal article
  Year (down) 2018 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 15 Issue 6 Pages 1700226  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Electrospinning is a versatile technique for the fabrication of polymer-based nano/microfibers. Both physical and chemical characteristics of pre-electrospinning polymer solutions affect the morphology and chemistry of electrospun nanofibers. An atmospheric-pressure plasma jet has previously been shown to induce physical modifications in polylactic acid (PLA) solutions. This work aims at investigating the plasma-induced chemistry in organic solutions of PLA, and their effects on the resultant PLA nanofibers. Therefore, very broad range of gas, liquid, and solid (nanofiber) analyzing techniques has been applied. Plasma alters the acidity of the solutions. SEM studies illustrated that complete fiber morphology enhancement only occurred when both PLA and solvent molecules were exposed to preelectrospinning plasma treatment.

Additionally, the surface

chemistry of the PLA nanofibers

was mostly preserved.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000436407300005 Publication Date 2018-03-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 12 Open Access Not_Open_Access  
  Notes Fonds Wetenschappelijk Onderzoek, G.0379.15N ; FP7 Ideas: European Research Council, 335929 (PLASMATS) ; European Marie Sklodowska-Curie Individual Fellowship “LTPAM”, 657304 ; Approved Most recent IF: 2.846  
  Call Number PLASMANT @ plasmant @c:irua:152173 Serial 4992  
Permanent link to this record
 

 
Author Zhang, Q.-Z.; Bogaerts, A. pdf  url
doi  openurl
  Title Propagation of a plasma streamer in catalyst pores Type A1 Journal article
  Year (down) 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 27 Issue 3 Pages 035009  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Although plasma catalysis is gaining increasing interest for various environmental applications, the underlying mechanisms are still far from understood. For instance, it is not yet clear whether and how plasma streamers can propagate in catalyst pores, and what is the minimum pore size to make this happen. As this is crucial information to ensure good plasma-catalyst interaction, we study here the mechanism of plasma streamer propagation in a catalyst pore, by means of a twodimensional particle-in-cell/Monte Carlo collision model, for various pore diameters in the nm range to μm-range. The so-called Debye length is an important criterion for plasma penetration into catalyst pores, i.e. a plasma streamer can penetrate into pores when their diameter is larger than the Debye length. The Debye length is typically in the order of a few 100 nm up to 1 μm at the conditions under study, depending on electron density and temperature in the plasma streamer. For pores in the range of ∼50 nm, plasma can thus only penetrate to some extent and at

very short times, i.e. at the beginning of a micro-discharge, before the actual plasma streamer reaches the catalyst surface and a sheath is formed in front of the surface. We can make plasma streamers penetrate into smaller pores (down to ca. 500 nm at the conditions under study) by increasing the applied voltage, which yields a higher plasma density, and thus reduces the Debye length. Our simulations also reveal that the plasma streamers induce surface charging of the catalyst pore sidewalls, causing discharge enhancement inside the pore, depending on pore diameter and depth.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000427976800001 Publication Date 2018-03-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 16 Open Access OpenAccess  
  Notes We acknowledge financial support from the European Marie Skłodowska-Curie Individual Fellowship within H2020 (Grant Agreement 702604) and from the Fund for Scientific Research Flanders (FWO) (Excellence of Science Program; EOS ID 30505023). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:150877 Serial 4954  
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Author Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S. pdf  url
doi  openurl
  Title The conversion mechanism of amorphous silicon to stoichiometric WS2 Type A1 Journal article
  Year (down) 2018 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C  
  Volume 6 Issue 15 Pages 4122-4130  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000430538000036 Publication Date 2018-03-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2050-7526 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.256 Times cited 4 Open Access OpenAccess  
  Notes This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). Approved Most recent IF: 5.256  
  Call Number PLASMANT @ plasmant @c:irua:150968 Serial 4921  
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Author Berthelot, A.; Bogaerts, A. pdf  url
doi  openurl
  Title Pinpointing energy losses in CO 2 plasmas – Effect on CO 2 conversion Type A1 Journal article
  Year (down) 2018 Publication Journal of CO2 utilization Abbreviated Journal J Co2 Util  
  Volume 24 Issue Pages 479-499  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma technology is gaining increasing interest for CO2 conversion, but to maximize the energy efficiency, it is important to track the different energy transfers taking place in the plasma. In this paper, we study these mechanisms by a 0D chemical kinetics model, including the vibrational kinetics, for different conditions of reduced electric field, gas temperature and ionization degree, at a pressure of 100 mbar. Our model predicts a maximum conversion and energy efficiency of 32% and 47%, respectively, at conditions that are particularly beneficial for energy efficient CO2 conversion, i.e. a low reduced electric field (10 Td) and a low gas temperature (300 K). We study the effect of the efficiency by which the vibrational energy is used to dissociate CO2, as well as of the activation energy of the reaction CO2+O→CO+O2, to elucidate the theoretical limitations to the energy

efficiency. Our model reveals that these parameters are mainly responsible for the limitations in the energy efficiency. By varying these parameters, we can reach a maximum conversion and energy efficiency of 86%. Finally, we derive an empirical formula to estimate the maximum possible energy efficiency that can be reached under the assumptions of the model.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000428234500054 Publication Date 2018-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.292 Times cited 6 Open Access Not_Open_Access: Available from 16.03.2020  
  Notes We acknowledge financial support from the European Union's Seventh Framework Program for research, technological development and demonstration under grant agreement no. 606889. The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We would also like to thank Prof. Richard van de Sanden (DIFFER) for the interesting talks. Approved Most recent IF: 4.292  
  Call Number PLASMANT @ plasmant @c:irua:149645 Serial 4912  
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Author Belov, I.; Vermeiren, V.; Paulussen, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Carbon dioxide dissociation in a microwave plasma reactor operating in a wide pressure range and different gas inlet configurations Type A1 Journal article
  Year (down) 2018 Publication Journal of CO2 utilization Abbreviated Journal J Co2 Util  
  Volume 24 Issue Pages 386-397  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Microwave (MW) plasmas represent a promising solution for efficient CO2 dissociation. MW discharges are also very versatile and can be sustained at various pressure and gas flow regimes. To identify the most favorable conditions for the further scale-up of the CO2 decomposition reaction, a MW plasma reactor operating in pure CO2 in a wide pressure range (200 mbar–1 bar) is studied. Three different gas flow configurations are explored: a direct, reverse and a vortex regime. The CO2 conversion and energy efficiency drop almost linearly with increasing pressure, regardless of the gas flow regime. The results obtained in the direct flow configuration underline the importance of post-discharge cooling, as the exhaust of the MW plasma reactor in this regime expanded into the vacuum chamber without additional quenching. As a result, this system yields exhaust temperatures of up to 1000 K, which explains the lowest conversion (∼3.5% at 200 mbar and 2% at 1 bar). A post-discharge cooling step is introduced for the reverse gas inlet regime and allows the highest conversion to be achieved (∼38% at 200 mbar and 6.2% at 1 bar, with energy efficiencies of 23% and 3.7%). Finally, a tangential gas inlet is utilized in the vortex configuration to generate a swirl flow pattern. This results in the generation of a stable discharge in a broader range of CO2 flows (15–30 SLM) and the highest energy efficiencies obtained in this study (∼25% at 300 mbar and ∼13% at 1 bar, at conversions of 21% and 12%). The experimental results are complemented with computational fluid dynamics simulations and with the analysis of the latest literature to identify the further research directions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000428234500045 Publication Date 2018-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.292 Times cited 8 Open Access Not_Open_Access: Available from 16.03.2020  
  Notes The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013- ITN) under Grant Agreement№606889 (R Approved Most recent IF: 4.292  
  Call Number PLASMANT @ plasmant @c:irua:150874 Serial 4955  
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Author Yadav, D.K.; Kumar, S.; Saloni; Misra, S.; Yadav, L.; Teli, M.; Sharma, P.; Chaudhary, S.; Kumar, N.; Choi, E.H.; Kim, H.S.; Kim, M.-hyun url  doi
openurl 
  Title Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study Type A1 Journal article
  Year (down) 2018 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 8 Issue 8 Pages 4777  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract SIRT6 and COX-2 are oncogenes target that promote the expression of proinflammatory and pro-survival proteins through a signaling pathway, which leads to increased survival and proliferation of tumor cells. However, COX-2 also suppresses skin tumorigenesis and their relationship with SIRT6, making it an interesting target for the discovery of drugs with anti-inflammatory and anti-cancer properties. Herein, we studied the interaction of thieno[3,2-c] pyran analogs and RONS species with SIRT6 and COX-2 through the use of molecular docking and molecular dynamic simulations. Molecular docking studies revealed the importance of hydrophobic and hydrophilic amino acid residues for the stability. The molecular dynamics study examined conformational changes in the enzymes caused by the binding of the substrates and how those changes affected the stability of the protein-drug complex. The average RMSD values of the backbone atoms in compounds 6 and 10 were calculated from 1000 ps to 10000 ps and were found to be 0.13 nm for both compounds. Similarly, the radius of gyration values for compounds 6 and 10 were found to be 1.87 +/- 0.03 nm and 1.86 +/- 0.02 nm, respectively. The work presented here, will be of great help in lead identification and optimization for early drug discovery.  
  Address  
  Corporate Author Thesis  
  Publisher Nature Publishing Group Place of Publication London Editor  
  Language Wos 000427685200002 Publication Date 2018-03-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 10 Open Access OpenAccess  
  Notes Approved Most recent IF: 4.259  
  Call Number UA @ lucian @ c:irua:150841 Serial 4974  
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Author Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches Type A1 Journal article
  Year (down) 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 20 Issue 13 Pages 8456-8459  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000428779700007 Publication Date 2018-03-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 8 Open Access OpenAccess  
  Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:150357 Serial 4916  
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Author Nematollahi, P.; Esrafili, M.D.; Neyts, E.C. pdf  url
doi  openurl
  Title The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules Type A1 Journal article
  Year (down) 2018 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci  
  Volume 672-673 Issue 672-673 Pages 39-46  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000432614700007 Publication Date 2018-03-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.062 Times cited 1 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.062  
  Call Number UA @ lucian @ c:irua:151478 Serial 5044  
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Author Kumar, N.; Shaw, P.; Razzokov, J.; Yusupov, M.; Attri, P.; Uhm, H.S.; Choi, E.H.; Bogaerts, A. url  doi
openurl 
  Title Enhancement of cellular glucose uptake by reactive species: a promising approach for diabetes therapy Type A1 Journal article
  Year (down) 2018 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 8 Issue 18 Pages 9887-9894  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract It is generally known that antidiabetic activity is associated with an increased level of glucose uptake in adipocytes and skeletal muscle cells. However, the role of exogenous reactive oxygen and nitrogen species (RONS) in muscle development and more importantly in glucose uptake is largely unknown. We investigate the effect of RONS generated by cold atmospheric plasma (CAP) in glucose uptake. We show that the glucose uptake is significantly enhanced in differentiated L6 skeletal muscle cells after CAP treatment. We also observe a significant increase of the intracellular Ca++ and ROS level, without causing toxicity. One of the possible reasons for an elevated level of glucose uptake as well as intracellular ROS and Ca++ ions is probably the increased oxidative stress leading to glucose transport.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000430451800036 Publication Date 2018-03-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.108 Times cited 1 Open Access OpenAccess  
  Notes We gratefully acknowledge nancial support from the Research Foundation – Flanders (FWO), grant numbers 12J5617N, 1200216N and from the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). We are also thankful to the Plasma Bioscience Research Center at Kwangwoon University for providing the core facilities for the experimental work as well as nancial support by the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Founda Approved Most recent IF: 3.108  
  Call Number PLASMANT @ plasmant @c:irua:149564 Serial 4909  
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Author Yusupov, M.; Yan, D.; Cordeiro, R.M.; Bogaerts, A. pdf  url
doi  openurl
  Title Atomic scale simulation of H2O2permeation through aquaporin: toward the understanding of plasma cancer treatment Type A1 Journal article
  Year (down) 2018 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 12 Pages 125401  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H 2 O 2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H 2 O 2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H 2 O 2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H 2 O 2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000426378100001 Publication Date 2018-02-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 7 Open Access OpenAccess  
  Notes MY gratefully acknowledges financial support from the Research Foundation—Flanders (FWO) via Grant No. 1200216N and a travel grant to George Washington University (GWU). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Super- computer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Work at GWU was supported by the National Science Foundation, grant 1465061. RMC thanks FAPESP and CNPq for finan- cial support (Grant Nos. 2012/50680-5 and 459270/2014-1, respectively). Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:149382 Serial 4811  
Permanent link to this record
 

 
Author Alves, L.L.; Bogaerts, A.; Guerra, V.; Turner, M.M. pdf  url
doi  openurl
  Title Foundations of modelling of nonequilibrium low-temperature plasmas Type A1 Journal article
  Year (down) 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 27 Issue 2 Pages 023002  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This work explains the need for plasma models, introduces arguments for choosing the type of model that better fits the purpose of each study, and presents the basics of the most common nonequilibrium low-temperature plasma models and the information available from each one, along with an extensive list of references for complementary in-depth reading. The paper presents the following models, organised according to the level of multi-dimensional description of the plasma: kinetic models, based on either a statistical particle-in-cell/Monte-Carlo approach or the solution to the Boltzmann equation (in the latter case, special focus is given to the description of the electron kinetics); multi-fluid models, based on the solution to the hydrodynamic equations; global (spatially-average) models, based on the solution to the particle and energy rate-balance equations for the main plasma species, usually including a very complete reaction chemistry; mesoscopic models for plasma–surface interaction, adopting either a deterministic approach or a stochastic dynamical Monte-Carlo approach. For each plasma model, the paper puts forward the physics context, introduces the fundamental equations, presents advantages and limitations, also from a numerical perspective, and illustrates its application with some examples. Whenever pertinent, the interconnection between models is also discussed, in view of multi-scale hybrid approaches.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000425688600001 Publication Date 2018-02-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 17 Open Access OpenAccess  
  Notes The authors would like to thank A Tejero-Del-Caz and A Berthelot for their technical contributions in writing the manuscript. This work was partially funded by Portuguese FCT —Fundação para a Ciência e a Tecnologia, under projects UID/ FIS/50010/2013, PTDC/FISPLA/1243/2014 (KIT-PLAS- MEBA) and PTDC/FIS-PLA/1420/2014 (PREMiERE). Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:149391 Serial 4810  
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Author Bal, K.M.; Huygh, S.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title Effect of plasma-induced surface charging on catalytic processes: application to CO2activation Type A1 Journal article
  Year (down) 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 27 Issue 2 Pages 024001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Understanding the nature and effect of the multitude of plasma–surface interactions in plasma catalysis is a crucial requirement for further process development and improvement. A particularly intriguing and rather unique property of a plasma-catalytic setup is the ability of the plasma to modify the electronic structure, and hence chemical properties, of the catalyst through charging, i.e. the absorption of excess electrons. In this work, we develop a quantum chemical model based on density functional theory to study excess negative surface charges in a heterogeneous catalyst exposed to a plasma. This method is specifically applied to investigate plasma-catalytic CO2 activation on supported M/Al2O3 (M=Ti, Ni, Cu) single atom catalysts. We find that (1) the presence of a negative surface charge dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO2 to CO and oxygen, and (2) the relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity. These results strongly point to plasma-induced surface charging of the catalyst as an important factor contributing to the plasma-catalyst synergistic effects frequently reported for plasma catalysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000424520100001 Publication Date 2018-02-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 19 Open Access OpenAccess  
  Notes KMB is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation—Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government— department EWI. Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:149285 Serial 4813  
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Author Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Transport and accumulation of plasma generated species in aqueous solution Type A1 Journal article
  Year (down) 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 20 Issue 10 Pages 6845-6859  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the

underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3-

is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000429286100009 Publication Date 2018-02-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 35 Open Access OpenAccess  
  Notes The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:149557 Serial 4908  
Permanent link to this record
 

 
Author Wang, Z.; Zhang, Y.; Neyts, E.C.; Cao, X.; Zhang, X.; Jang, B.W.-L.; Liu, C.-jun doi  openurl
  Title Catalyst preparation with plasmas : how does it work? Type A1 Journal article
  Year (down) 2018 Publication ACS catalysis Abbreviated Journal Acs Catal  
  Volume 8 Issue 3 Pages 2093-2110  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Catalyst preparation with plasmas is increasingly attracting interest. A plasma is a partially ionized gas, consisting of electrons, ions, molecules, radicals, photons, and excited species, which are all active species for catalyst preparation and treatment. Under the influence of plasma, nucleation and crystal growth in catalyst preparation can be very different from those in the conventional thermal approach. Some thermodynamically unfavorable reactions can easily take place with plasmas. Compounds such as sulfides, nitrides, and phosphides that are produced under harsh conditions can be synthesized by plasma under mild conditions. Plasmas can produce catalysts with smaller particle sizes and controllable structure. Plasma is also a facile tool for reduction, oxidation, doping, etching, coating, alloy formation, surface treatment, and surface cleaning in a simple and direct way. A rapid and convenient plasma template removal has thus been established for zeolite synthesis. It can operate at room temperature and allows the catalyst preparation on temperature-sensitive supporting materials. Plasma is typically effective for the production of various catalysts on metallic substrates. In addition, plasma-prepared transition-metal catalysts show enhanced low-temperature activity with improved stability. This provides a useful model catalyst for further improvement of industrial catalysts. In this review, we aim to summarize the recent advances in catalyst preparation with plasmas. The present understanding of plasma-based catalyst preparation is discussed. The challenges and future development are addressed.  
  Address  
  Corporate Author Thesis  
  Publisher Amer chemical soc Place of Publication Washington Editor  
  Language Wos 000426804100055 Publication Date 2018-01-29  
  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 81 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 10.614  
  Call Number UA @ lucian @ c:irua:150880 Serial 4963  
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