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Author | Laroussi, M.; Bogaerts, A.; Barekzi, N. | ||||
Title | Plasma processes and polymers third special issue on plasma and cancer | Type | Editorial | ||
Year | 2016 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
Volume | 13 | Issue | 13 | Pages | 1142-1143 |
Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Language | Wos ![]() |
000393131600001 | Publication Date | 2016-10-20 | |
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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 | 1 | Open Access | |
Notes | Approved | Most recent IF: 2.846 | |||
Call Number | PLASMANT @ plasmant @ c:irua:141546 | Serial | 4474 | ||
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Author | Van der Paal, J.; Verheyen, C.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity | Type | A1 Journal article | ||
Year | 2017 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 7 | Issue | 7 | Pages | 39526 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In recent years, the ability of cold atmospheric pressure plasmas (CAPS) to selectively induce cell death in cancer cells has been widely established. This selectivity has been assigned to the reactive oxygen and nitrogen species (RONS) created in CAPs. To provide new insights in the search for an explanation for the observed selectivity, we calculate the transfer free energy of multiple ROS across membranes containing a varying amount of cholesterol. The cholesterol fraction is investigated as a selectivity parameter because membranes of cancer cells are known to contain lower fractions of cholesterol compared to healthy cells. We find that cholesterol has a significant effect on the permeation of reactive species across a membrane. Indeed, depending on the specific reactive species, an increasing cholesterol fraction can lead to (i) an increase of the transfer free energy barrier height and width, (ii) the formation of a local free energy minimum in the center of the membrane and (iii) the creation of extra free energy barriers due to the bulky sterol rings. In the context of plasma oncology, these observations suggest that the increased ingress of RONS in cancer cells can be explained by the decreased cholesterol fraction of their cell membrane. |
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Language | Wos ![]() |
000391306900001 | Publication Date | 2017-01-06 | |
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ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 27 | Open Access | OpenAccess |
Notes | The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number 11U5416N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 4.259 | ||
Call Number | PLASMANT @ plasmant @ c:irua:139512 | Serial | 4340 | ||
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Author | Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 25923-25934 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls, and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus improve the applications of plasma catalysis. |
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Language | Wos ![]() |
000388429100029 | Publication Date | 2016-11-17 | |
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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 | 34 | Open Access | |
Notes | This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). 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: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:138602 | Serial | 4319 | ||
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Author | De Bie, C.; van Dijk, J.; Bogaerts, A. | ||||
Title | CO2Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 25210-25224 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The hydrogenation of carbon dioxide in a dielectric barrier discharge plasma is studied with a one-dimensional fluid model. The spatially averaged densities of the most important end products formed in the CO2/H2 mixture are determined as a function of the initial gas mixing ratio. CO and H2O are found to be present at the highest densities and to a lower content also CH4, C2H6, CH2O, CH3OH, O2, and some other higher hydrocarbons and oxygenates. The main underlying reaction pathways for the conversion of the inlet gases and the formation of CO, CH4, CH2O, and CH3OH are pointed out for various gas mixing ratios. The CO2 conversion and the production of value added products is found to be quite low, also in comparison to a CO2/CH4 mixture, and this can be explained by the model. |
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Language | Wos ![]() |
000387737900007 | Publication Date | 2016-11-10 | |
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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 | 16 | Open Access | |
Notes | Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:140082 c:irua:139167 | Serial | 4414 | ||
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Author | Wang, W.; Berthelot, A.; Kolev, S.; Tu, X.; Bogaerts, A. | ||||
Title | CO2 conversion in a gliding arc plasma: 1D cylindrical discharge model | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 065012 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | CO 2 conversion by a gliding arc plasma is gaining increasing interest, but the underlying mechanisms for an energy-efficient process are still far from understood. Indeed, the chemical complexity of the non-equilibrium plasma poses a challenge for plasma modeling due to the huge computational load. In this paper, a one-dimensional (1D) gliding arc model is developed in a cylindrical frame, with a detailed non-equilibrium CO 2 plasma chemistry set, including the CO 2 vibrational kinetics up to the dissociation limit. The model solves a set of time- dependent continuity equations based on the chemical reactions, as well as the electron energy balance equation, and it assumes quasi-neutrality in the plasma. The loss of plasma species and heat due to convection by the transverse gas flow is accounted for by using a characteristic frequency of convective cooling, which depends on the gliding arc radius, the relative velocity of the gas flow with respect to the arc and on the arc elongation rate. The calculated values for plasma density and plasma temperature within this work are comparable with experimental data on gliding arc plasma reactors in the literature. Our calculation results indicate that excitation to the vibrational levels promotes efficient dissociation in the gliding arc, and this is consistent with experimental investigations of the gliding arc based CO 2 conversion in the literature. Additionally, the dissociation of CO 2 through collisions with O atoms has the largest contribution to CO 2 splitting under the conditions studied. In addition to the above results, we also demonstrate that lumping the CO 2 vibrational states can bring a significant reduction of the computational load. The latter opens up the way for 2D or 3D models with an accurate description of the CO 2 vibrational kinetics. | ||||
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Language | Wos ![]() |
000386605100002 | Publication Date | 2016-10-18 | |
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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 | 3 | Open Access | |
Notes | This research was supported by the European Marie Skłodowska-Curie Individual Fellowship ‘GlidArc’ within Horizon2020 (Grant No. 657304) and by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 3.302 | ||
Call Number | PLASMANT @ plasmant @ c:irua:135990 | Serial | 4286 | ||
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Author | Wang, W.; Bogaerts, A. | ||||
Title | Effective ionisation coefficients and critical breakdown electric field of CO2at elevated temperature: effect of excited states and ion kinetics | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 055025 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Electrical breakdown by the application of an electric field occurs more easily in hot gases than in cold gases because of the extra electron-species interactions that occur as a result of dissociation, ionization and excitation at higher temperature. This paper discusses some overlooked physics and clarifies inaccuracies in the evaluation of the effective ionization coefficients and the critical reduced breakdown electric field of CO2 at elevated temperature, considering the influence of excited states and ion kinetics. The critical reduced breakdown electric field is obtained by balancing electron generation and loss mechanisms using the electron energy distribution function (EEDF) derived from the Boltzmann transport equation under the two-term approximation. The equilibrium compositions of the hot gas mixtures are determined based on Gibbs free energy minimization considering the ground states as well as vibrationally and electronically excited states as independent species, which follow a Boltzmann distribution with a fixed excitation temperature. The interaction cross sections between electrons and the excited species, not reported previously, are properly taken into account. Furthermore, the ion kinetics, including electron–ion recombination, associative electron detachment, charge transfer and ion conversion into stable negative ion clusters, are also considered. Our results indicate that the excited species lead to a greater population of high-energy electrons at higher gas temperature and this affects the Townsend rate coefficients (i.e. of electron impact ionization and attachment), but the critical reduced breakdown electric field strength of CO2 is only affected when also properly accounting for the ion kinetics. Indeed, the latter greatly influences the effective ionization coefficients and hence the critical reduced breakdown electric field at temperatures above 1500 K. The rapid increase of the dissociative electron attachment cross-section of molecular oxygen with rising vibrational quantum number leads to a larger electron loss rate and this enhances the critical reduced breakdown electric field strength in the temperature range where the concentration of molecular oxygen is relatively high. The results obtained in this work show reasonable agreement with experimental results from literature, and are important for the evaluation of the dielectric strength of CO2 in a highly reactive environment at elevated temperature. | ||||
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Language | Wos ![]() |
000385494000006 | Publication Date | 2016-09-22 | |
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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 | 3 | Open Access | |
Notes | Skłodowska-Curie Individual Fellowship ‘GlidArc’ within Horizon2020 (Grant No.657304) and the FWO project (grant G.0383.16N). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. | Approved | Most recent IF: 3.302 | ||
Call Number | PLASMANT @ plasmant @ c:irua:135515 | Serial | 4281 | ||
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Author | Attri, P.; Yusupov, M.; Park, J.H.; Lingamdinne, L.P.; Koduru, J.R.; Shiratani, M.; Choi, E.H.; Bogaerts, A. | ||||
Title | Mechanism and comparison of needle-type non-thermal direct and indirect atmospheric pressure plasma jets on the degradation of dyes | Type | A1 Journal article | ||
Year | 2016 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 6 | Issue | 6 | Pages | 34419 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Purified water supply for human use, agriculture and industry is the major global priority nowadays. The advanced oxidation process based on atmospheric pressure non-thermal plasma (NTP) has been used for purification of wastewater, although the underlying mechanisms of degradation of organic pollutants are still unknown. In this study we employ two needle-type atmospheric pressure non-thermal plasma jets, i.e., indirect (ID-APPJ) and direct (D-APPJ) jets operating at Ar feed gas, for the treatment of methylene blue, methyl orange and congo red dyes, for two different times (i.e., 20 min and 30 min). Specifically, we study the decolorization/degradation of all three dyes using the above mentioned plasma sources, by means of UV-Vis spectroscopy, HPLC and a density meter. We also employ mass spectroscopy to verify whether only decolorization or also degradation takes place after treatment of the dyes by the NTP jets. Additionally, we analyze the interaction of OH radicals with all three dyes using reactive molecular dynamics simulations, based on the density functional-tight binding method. This investigation represents the first report on the degradation of these three different dyes by two types of NTP setups, analyzed by various methods, and based on both experimental and computational studies. | ||||
Address | Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium | ||||
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Language | English | Wos ![]() |
000385172300001 | Publication Date | 2016-10-06 |
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ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 23 | Open Access | |
Notes | We gratefully acknowledge the grant received from the SRC program of the National Research Foundation of Korea (NRF), funded by the Korean Government (MEST) (No. 20100029418). PA is thankful to FY 2015 Japan Society for the Promotion of Science (JSPS) invitation fellowship. This work was partly supported by MEXT KAKENHI Grant Number 24108009 and JSPS KAKENHI Grant Number JP16H03895. M. Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. | Approved | Most recent IF: 4.259 | ||
Call Number | PLASMANT @ plasmant @ c:irua:135847 | Serial | 4283 | ||
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Author | Huygh, S.; Bogaerts, A.; Neyts, E.C. | ||||
Title | How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001) | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 21659-21669 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration. CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol, corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals. |
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Language | Wos ![]() |
000384626800055 | Publication Date | 2016-09-02 | |
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ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 49 | Open Access | |
Notes | Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was carried out 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: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:136164 | Serial | 4291 | ||
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Author | Tinck, S.; Tillocher, T.; Dussart, R.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Elucidating the effects of gas flow rate on an SF6inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
Volume | 49 | Issue | 49 | Pages | 385201 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Experiments show that the etch rate of Si with SF6 inductively coupled plasma (ICP) is significantly influenced by the absolute gas flow rate in the range of 50–600 sccm, with a maximum at around 200 sccm. Therefore, we numerically investigate the effects of the gas flow rate on the bulk plasma properties and on the etch rate, to obtain more insight in the underlying reasons of this effect. A hybrid Monte Carlo—fluid model is applied to simulate an SF6 ICP. It is found that the etch rate is influenced by two simultaneous effects: (i) the residence time of the gas and (ii) the temperature profile of the plasma in the ICP volume, resulting indeed in a maximum etch rate at 200 sccm. | ||||
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000384095900011 | Publication Date | 2016-08-24 | |
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ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.588 | Times cited | 1 | Open Access | |
Notes | We are very grateful to Mark Kushner for providing the computational model. The Fund for Scientific Research Flanders (FWO; grant no. 0880.212.840) is acknowledged for financial support of this work. The 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: 2.588 | ||
Call Number | c:irua:134867 | Serial | 4108 | ||
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Author | Bogaerts, A.; Wang, W.; Berthelot, A.; Guerra, V. | ||||
Title | Modeling plasma-based CO2conversion: crucial role of the dissociation cross section | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 055016 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma-based CO2 conversion is gaining increasing interest worldwide. A large research effort is devoted to improving the energy efficiency. For this purpose, it is very important to understand the underlying mechanisms of the CO2 conversion. The latter can be obtained by computer modeling, describing in detail the behavior of the various plasma species and all relevant chemical processes. However, the accuracy of the modeling results critically depends on the accuracy of the assumed input data, like cross sections. This is especially true for the cross section of electron impact dissociation, as the latter process is believed to proceed through electron impact excitation, but it is not clear from the literature which excitation channels effectively lead to dissociation. Therefore, the present paper discusses the effect of different electron impact dissociation cross sections reported in the literature on the calculated CO2 conversion, for a dielectric barrier discharge (DBD) and a microwave (MW) plasma. Comparison is made to experimental data for the DBD case, to elucidate which cross section might be the most realistic. This comparison reveals that the cross sections proposed by Itikawa and by Polak and Slovetsky both seem to underestimate the CO2 conversion. The cross sections recommended by Phelps with thresholds of 7 eV and 10.5 eV yield a CO2 conversion only slightly lower than the experimental data, but the sum of both cross sections overestimates the values, indicating that these cross sections represent dissociation, but most probably also include other (pure excitation) channels. Our calculations indicate that the choice of the electron impact dissociation cross section is crucial for the DBD, where this process is the dominant mechanism for CO2 conversion. In the MW plasma, it is only significant at pressures up to 100 mbar, while it is of minor importance for higher pressures, when dissociation proceeds mainly through collisions of CO2 with heavy particles. |
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000384030600001 | Publication Date | 2016-08-31 | |
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ISSN | 1361-6595 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 57 | Open Access | |
Notes | The authors would like to thank R Snoeckx and S Heijkers for the interesting discussions. This research was supported by the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement no. 606889, the European Marie Skłodowska-Curie Individual Fellowship project ‘GlidArc’ within Horizon2020, the FWO project (grant G.0383.16N), and the Network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (PSI-IAP7), supported by the Belgian Science Policy Office (BELSPO). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. VG was partially supported by the Portuguese FCT— Fundação para a Ci | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:135070 | Serial | 4111 | ||
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Author | Aghaei, M.; Lindner, H.; Bogaerts, A. | ||||
Title | Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations | Type | A1 Journal article | ||
Year | 2016 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 88 | Issue | 88 | Pages | 8005-8018 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization. | ||||
Address | Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium | ||||
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Language | English | Wos ![]() |
000381654800020 | Publication Date | 2016-07-26 |
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ISSN | 0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 9 | Open Access | |
Notes | The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO), Grant Number 6713. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA. | Approved | Most recent IF: 6.32 | ||
Call Number | PLASMANT @ plasmant @ c:irua:135644 | Serial | 4293 | ||
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Author | Berthelot, A.; Bogaerts, A. | ||||
Title | Modeling of plasma-based CO2conversion: lumping of the vibrational levels | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 045022 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Although CO2 conversion by plasma technology is gaining increasing interest, the underlying mechanisms for an energy-efficient process are still far from understood. In this work, a reduced non-equilibrium CO2 plasma chemistry set, based on level lumping of the vibrational levels, is proposed and the reliability of this level-lumping method is tested by a self-consistent zero-dimensional code. A severe reduction of the number of equations to be solved is achieved, which is crucial to be able to model non-equilibrium CO2 plasmas by 2-dimensional models. Typical conditions of pressure and power used in a microwave plasma for CO2 conversion are investigated. Several different sets, using different numbers of lumped groups, are considered. The lumped models with 1, 2 or 3 groups are able to reproduce the gas temperature, electron density and electron temperature profiles, as calculated by the full model treating all individual excited levels, in the entire pressure range investigated. Furthermore, a 3-groups model is also able to reproduce the shape of the vibrational distribution function (VDF) and gives the most reliable prediction of the CO2 conversion. A strong influence of the vibrational excitation on the plasma characteristics is observed. Finally, the limitations of the lumped-levels method are discussed. |
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Language | Wos ![]() |
000380380200036 | Publication Date | 2016-07-08 | |
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ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 33 | Open Access | |
Notes | This project has received funding from the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement no 606889 and it was also carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (PSI-IAP7) supported by the Belgian Science Policy Office (BELSPO). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:134397 | Serial | 4101 | ||
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Author | Ozkan, A.; Dufour, T.; Bogaerts, A.; Reniers, F. | ||||
Title | How do the barrier thickness and dielectric material influence the filamentary mode and CO2conversion in a flowing DBD? | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 045016 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Dielectric barrier discharges (DBDs) are commonly used to generate cold plasmas at atmospheric pressure. Whatever their configuration (tubular or planar), the presence of a dielectric barrier is mandatory to prevent too much charge build up in the plasma and the formation of a thermal arc. In this article, the role of the barrier thickness (2.0, 2.4 and 2.8 mm) and of the kind of dielectric material (alumina, mullite, pyrex, quartz) is investigated on the filamentary behavior in the plasma and on the CO2 conversion in a tubular flowing DBD, by means of mass spectrometry measurements correlated with electrical characterization and IR imaging. Increasing the barrier thickness decreases the capacitance, while preserving the electrical charge. As a result, the voltage over the dielectric increases and a larger number of microdischarges is generated, which enhances the CO2 conversion. Furthermore, changing the dielectric material of the barrier, while keeping the same geometry and dimensions, also affects the CO2 conversion. The highest CO2 conversion and energy efficiency are obtained for quartz and alumina, thus not following the trend of the relative permittivity. From the electrical characterization, we clearly demonstrate that the most important parameters are the somewhat higher effective plasma voltage (yielding a somewhat higher electric field and electron energy in the plasma) for quartz, as well as the higher plasma current (and thus larger electron density) and the larger number of microdischarge filaments (mainly for alumina, but also for quartz). The latter could be correlated to the higher surface roughness for alumina and to the higher voltage over the dielectric for quartz. |
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Language | Wos ![]() |
000380380200030 | Publication Date | 2016-06-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 24 | Open Access | |
Notes | The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A. Ozkan would like to thank the financial support given by ‘Fonds David et Alice Van Buuren’. | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:134396 | Serial | 4100 | ||
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Author | Tinck, S.; Bogaerts, A. | ||||
Title | Role of vibrationally excited HBr in a HBr/He inductively coupled plasma used for etching of silicon | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
Volume | 49 | Issue | 49 | Pages | 245204 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this work, the role of vibrationally excited HBr (HBr(vib)) is computationally investigated for a HBr/He inductively coupled plasma applied for Si etching. It is found that at least 50% of all dissociations of HBr occur through HBr(vib). This additional dissociation pathway through HBr(vib) makes the plasma significantly more atomic. It also results in a slightly higher electron temperature (i.e. about 0.2 eV higher compared to simulation results where HBr(vib) is not included), as well as a higher gas temperature (i.e. about 50 K higher than without including HBr(vib)), due to the enhanced Franck–Condon heating through HBr(vib) dissociation, at the conditions investigated. Most importantly, the calculated etch rate with HBr(vib) included in the model is a factor 3 higher than in the case without HBr(vib), due to the higher fluxes of etching species (i.e. H and Br), while the chemical composition of the wafer surface shows no significant difference. Our calculations clearly show the importance of including HBr(vib) for accurate modeling of HBr-containing plasmas. |
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Language | Wos ![]() |
000377427100020 | Publication Date | 2016-05-17 | |
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 | Open Access | ||
Notes | The Fund for Scientific Research Flanders (FWO) is acknowledged for financial support of this work (Grant no. 0880.212.840). 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. Prof. Mark Kushner is also gratefully acknowledged for the useful discussions and for providing the HPEM code. | Approved | Most recent IF: 2.588 | ||
Call Number | c:irua:133457 | Serial | 4072 | ||
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Author | Trenchev, G.; Kolev, S.; Bogaerts, A. | ||||
Title | A 3D model of a reverse vortex flow gliding arc reactor | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 035014 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this computational study, a gliding arc plasma reactor with a reverse-vortex flow stabilization is modelled for the first time by a fluid plasma description. The plasma reactor operates with argon gas at atmospheric pressure. The gas flow is simulated using the k-ε Reynolds-averaged Navier–Stokes turbulent model. A quasi-neutral fluid plasma model is used for computing the plasma properties. The plasma arc movement in the reactor is observed, and the results for the gas flow, electrical characteristics, plasma density, electron temperature, and gas temperature are analyzed. | ||||
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000376557400022 | Publication Date | 2016-04-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 20 | Open Access | |
Notes | This research was carried out in the framework of the network on Physical Chemistry of Plasma–Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO), and it was also funded by the Fund for Scientific Research Flanders (FWO). Grant number: 11U5316N. | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:132888 c:irua:132888 | Serial | 4063 | ||
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Author | Tinck, S.; Bogaerts, A. | ||||
Title | Computational study of the CF4 /CHF3 / H2 /Cl2 /O2 /HBr gas phase plasma chemistry | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
Volume | 49 | Issue | 49 | Pages | 195203 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A modelling study is performed of high-density low-pressure inductively coupled CF4/CHF3/H2/Cl2/O2/HBr plasmas under different gas mixing ratios. A reaction set describing the complete plasma chemistry is presented and discussed. The gas fraction of each component in this mixture is varied to investigate the sensitivity of the plasma properties, like electron density, plasma potential and species densities, towards the gas mixing ratios. This research is of great interest for microelectronics applications because these gases are often combined in two (or more)-component mixtures, and mixing gases or changing the fraction of a gas can sometimes yield unwanted reaction products or unexpected changes in the overall plasma properties due to the increased chemical complexity of the system. Increasing the CF4 fraction produces more F atoms for chemical etching as expected, but also more prominently lowers the density of Cl atoms, resulting in an actual drop in the etch rate under certain conditions. Furthermore, CF4 decreases the free electron density when mixed with Cl2. However, depending on the other gas components, CF4 gas can also sometimes enhance free electron density. This is the case when HBr is added to the mixture. The addition of H2 to the gas mixture will lower the sputtering process, not only due to the lower overall positive ion density at higher H2 fractions, but also because more H+, H2 + and H3 + are present and they have very low sputter yields. In contrast, a larger Cl2 fraction results in more chemical etching but also in less physical sputtering due to a smaller abundance of positive ions. Increasing the O2 fraction in the plasma will always lower the etch rate due to more oxidation of the wafer surface and due to a lower plasma density. However, it is also observed that the density of F atoms can actually increase with rising O2 gas fraction. This is relevant to note because the exact balance between fluorination and oxidation is important for fine-tuning the overall etch rate and for control of the sidewall profile. Finally, HBr is often used as a chemical etcher, but when mixed with F- or Cl-containing gases, HBr creates the same diluting effects as Ar or He, because a higher fraction results in less chemical etching but more (physical) sputtering. |
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000375255500017 | Publication Date | 2016-04-13 | |
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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 | 5 | Open Access | |
Notes | We acknowledge the Fund for Scientific Research Flanders (FWO) for financial support of this work. 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: 2.588 | ||
Call Number | c:irua:132890 | Serial | 4062 | ||
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Author | Aghaei, M.; Bogaerts, A. | ||||
Title | Particle transport through an inductively coupled plasma torch: elemental droplet evaporation | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of analytical atomic spectrometry | Abbreviated Journal | J Anal Atom Spectrom |
Volume | 31 | Issue | 31 | Pages | 631-641 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We studied the transport of copper droplets through an inductively coupled plasma, connected to the sampling cone of a mass spectrometer, by means of a computational model. The sample droplets are followed until they become evaporated. They are inserted as liquid particles from the central inlet and the effects of injection position (i.e. “on” and “off” axis), droplet diameter, as well as mass loading flow rate are investigated. It is shown that more “on-axis” injection of the droplets leads to a more straight path line, so that the droplets move less in the radial direction and are evaporated more on the central axis, enabling a better sample transfer efficiency to the sampler cone. Furthermore, there are optimum ranges of diameters and flow rates, which guarantee the proper position of evaporation along the torch, i.e. not too early, so that the sample can get lost in the torch, and not too late, which reduces the chance of becoming ionized before reaching the sampler. | ||||
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Language | Wos ![]() |
000372857300003 | Publication Date | 2015-07-07 | |
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ISSN | 0267-9477 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.379 | Times cited | 21 | Open Access | |
Notes | The authors are very grateful to H. Lindner for the many fundamental and fruitful discussions. They are also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO). | Approved | Most recent IF: 3.379 | ||
Call Number | c:irua:133240 | Serial | 4024 | ||
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Author | Ozkan, A.; Dufour, T.; Silva, T.; Britun, N.; Snyders, R.; Bogaerts, A.; Reniers, F. | ||||
Title | The influence of power and frequency on the filamentary behavior of a flowing DBD—application to the splitting of CO2 | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 025013 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this experimental study, a flowing dielectric barrier discharge operating at atmospheric pressure is used for the splitting of CO2 into O2 and CO. The influence of the applied frequency and plasma power on the microdischarge properties is investigated to understand their role on the CO2 conversion. Electrical measurements are carried out to explain the conversion trends and to characterize the microdischarges through their number, their lifetime, their intensity and the induced electrical charge. Their influence on the gas and electrode temperatures is also evidenced through optical emission spectroscopy and infrared imaging. It is shown that, in our configuration, the conversion depends mostly on the charge delivered in the plasma and not on the effective plasma voltage when the applied power is modified. Similarly, at constant total current, a better conversion is observed at low frequencies, where a less filamentary discharge regime with a higher effective plasma voltage than that at a higher frequency is obtained. |
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000372337900015 | Publication Date | 2016-02-25 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 40 | Open Access | |
Notes | The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by ‘Fonds David et Alice Van Buuren’. N Britun is a postdoctoral researcher of the F.R.S.-FNRS, Belgium. | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:131904 | Serial | 4021 | ||
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Author | Snoeckx, R.; Heijkers, S.; Van Wesenbeeck, K.; Lenaerts, S.; Bogaerts, A. | ||||
Title | CO2conversion in a dielectric barrier discharge plasma: N2in the mix as a helping hand or problematic impurity? | Type | A1 Journal article | ||
Year | 2016 | Publication | Energy & environmental science | Abbreviated Journal | Energ Environ Sci |
Volume | 9 | Issue | 9 | Pages | 999-1011 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Carbon dioxide conversion and utilization has gained significant interest over the years. A novel gas conversion technique with great potential in this area is plasma technology. A lot of research has already been performed, but mostly on pure gases. In reality, N2 will always be an important impurity in effluent gases. Therefore, we performed an extensive combined experimental and computational study on the effect of N2 in the range of 1–98% on CO2 splitting in dielectric barrier discharge (DBD) plasma. The presence of up to 50% N2 in the mixture barely influences the effective (or overall) CO2 conversion and energy efficiency, because the N2 metastable molecules enhance the absolute CO2 conversion, and this compensates for the lower CO2 fraction in the mixture. Higher N2 fractions, however, cause a drop in the CO2 conversion and energy efficiency. Moreover, in the entire CO2/N2 mixing ratio, several harmful compounds, i.e., N2O and NOx compounds, are produced in the range of several 100 ppm. The reaction pathways for the formation of these compounds are explained based on a kinetic analysis, which allows proposing solutions on how to prevent the formation of these harmful compounds. |
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Language | Wos ![]() |
000372243600030 | Publication Date | 2015-12-15 | |
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ISSN | 1754-5692 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 29.518 | Times cited | 68 | Open Access | |
Notes | The authors acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO). 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: 29.518 | ||
Call Number | c:irua:133169 | Serial | 4020 | ||
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Author | Belov, I.; Paulussen, S.; Bogaerts, A. | ||||
Title | Appearance of a conductive carbonaceous coating in a CO2dielectric barrier discharge and its influence on the electrical properties and the conversion efficiency | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 015023 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | This work examines the properties of a dielectric barrier discharge (DBD) reactor, built for CO2 decomposition, by means of electrical characterization, optical emission spectroscopy and gas chromatography. The discharge, formed in an electronegative gas (such as CO2, but also O2), exhibits clearly different electrical characteristics, depending on the surface conductivity of the reactor walls. An asymmetric current waveform is observed in the metaldielectric (MD) configuration, with sparse high-current pulses in the positive half-cycle (HC) and a more uniform regime in the negative HC. This indicates that the discharge is operating in two alternating regimes with rather different properties. At high CO2 conversion regimes, a conductive coating is deposited on the dielectric. This so-called coated MD configuration yields a symmetric current waveform, with current peaks in both the positive and negative HCs. In a double-dielectric (DD) configuration, the current waveform is also symmetric, but without current peaks in both the positive and negative HC. Finally, the DD configuration with conductive coating on the inner surface of the outer dielectric, i.e. so-called coated DD, yields again an asymmetric current waveform, with current peaks in the negative HC. These different electrical characteristics are related to the presence of the conductive coating on the dielectric wall of the reactor and can be explained by an increase of the local barrier capacitance available for charge transfer. The different discharge regimes affect the CO2 conversion, more specifically, the CO2 conversion is lowest in the clean DD configuration. It is somewhat higher in the coated DD configuration, and still higher in the MD configuration. The clean and coated MD configuration, however, gave similar CO2 conversion. These results indicate that the conductivity of the dielectric reactor walls can highly promote the development of the high-amplitude discharge current pulses and subsequently the CO2 conversion. | ||||
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000370974800030 | Publication Date | 2016-01-21 | |
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ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 25 | Open Access | |
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 (RAPID—Reactive Atmospheric Plasma processIng—eDucation network). | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:130790 | Serial | 4006 | ||
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Author | Van Laer, K.; Bogaerts, A. | ||||
Title | Fluid modelling of a packed bed dielectric barrier discharge plasma reactor | Type | A1 Journal article | ||
Year | 2016 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 25 | Issue | 25 | Pages | 015002 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A packed bed dielectric barrier discharge plasma reactor is computationally studied with a fluid model. Two different complementary axisymmetric 2D geometries are used to mimic the intrinsic 3D problem. It is found that a packing enhances the electric field strength and electron temperature at the contact points of the dielectric material due to polarization of the beads by the applied potential. As a result, these contact points prove to be of direct importance to initiate the plasma. At low applied potential, the discharge stays at the contact points, and shows the properties of a Townsend discharge. When a high enough potential is applied, the plasma will be able to travel through the gaps in between the beads from wall to wall, forming a kind of glow discharge. Therefore, the inclusion of a so-called ‘channel of voids’ is indispensable in any type of packed bed modelling. | ||||
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000370974800009 | Publication Date | 2015-12-01 | |
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ISSN | 0963-0252 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 50 | Open Access | |
Notes | The authors gratefully thank St Kolev for the many interesting discussions and the useful advise in setting up the models. This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K Van Laer is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support. | Approved | Most recent IF: 3.302 | ||
Call Number | c:irua:129802 | Serial | 3982 | ||
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Author | Bogaerts, A.; van de Sanden, R. | ||||
Title | Special Issue of Papers by Plenary and Topical Invited Lecturers at the 22nd International Symposium on Plasma Chemistry (ISPC 22), 5–10 July 2015, Antwerp, Belgium: Introduction | Type | Editorial | ||
Year | 2016 | Publication | Plasma chemistry and plasma processing | Abbreviated Journal | Plasma Chem Plasma P |
Volume | 36 | Issue | 36 | Pages | 1-2 |
Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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000370720800001 | Publication Date | 2016-01-11 | |
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ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 2.355 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.355 | |||
Call Number | c:irua:130713 | Serial | 4003 | ||
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Author | Khosravian, N.; Kamaraj, B.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations | Type | A1 Journal article | ||
Year | 2016 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 6 | Issue | 6 | Pages | 19466 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon impact of OH radicals, and to obtain fundamental information about the underlying reaction mechanisms. Furthermore, we apply non-reactive MD simulations to investigate the long-term effect of this mutation, with possible implications for drug binding. Our simulations indicate that the interaction of OH radicals with TM6 might lead to the breaking of C-C and C-N peptide bonds, which eventually cause fragmentation of TM6. Moreover, according to our simulations, the OH radicals can yield mutation in the aromatic ring of phenylalanine in TM6, which in turn affects its structure. As TM6 plays an important role in the binding of a range of cytotoxic drugs with P-glycoprotein, any changes in its structure are likely to affect the response of the tumor cell in chemotherapy. This is crucial for cancer therapies based on reactive oxygen species, such as plasma treatment. | ||||
Address | Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium | ||||
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Language | English | Wos ![]() |
000369573900001 | Publication Date | 2016-02-09 |
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ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 7 | Open Access | |
Notes | The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.” | Approved | Most recent IF: 4.259 | ||
Call Number | c:irua:131610 | Serial | 4031 | ||
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Author | Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A. | ||||
Title | Can plasma be formed in catalyst pores? A modeling investigation | Type | A1 Journal article | ||
Year | 2016 | Publication | Applied catalysis : B : environmental | Abbreviated Journal | Appl Catal B-Environ |
Volume | 185 | Issue | 185 | Pages | 56-67 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process. | ||||
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Language | Wos ![]() |
000369452000006 | Publication Date | 2015-12-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0926-3373 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.446 | Times cited | 75 | Open Access | |
Notes | This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. | Approved | Most recent IF: 9.446 | ||
Call Number | c:irua:129808 | Serial | 3984 | ||
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Author | Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. | ||||
Title | Multi-level molecular modelling for plasma medicine | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
Volume | 49 | Issue | 49 | Pages | 054002 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. | ||||
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Language | Wos ![]() |
000368944100003 | Publication Date | 2015-12-16 | |
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 | 11 | Open Access | |
Notes | This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 2.588 | ||
Call Number | c:irua:131571 | Serial | 3985 | ||
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Author | Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | Selective Plasma Oxidation of Ultrasmall Si Nanowires | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages | 472-477 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature. | ||||
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Language | Wos ![]() |
000368562200057 | Publication Date | 2015-12-21 | |
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 | 3 | Open Access | |
Notes | U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part 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 thank Prof. A. C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 4.536 | ||
Call Number | c:irua:130677 | Serial | 4002 | ||
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Author | Kolev, S.; Bogaerts, A. | ||||
Title | Similarities and differences between gliding glow and gliding arc discharges | Type | A1 Journal article | ||
Year | 2015 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 24 | Issue | 24 | Pages | 065023 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this work we have analyzed the properties of a gliding dc discharge in argon at atmospheric pressure. Despite the usual designation of these discharges as ‘gliding arc discharges’, it was found previously that they operate in two different regimes—glow and arc. Here we analyze the differences in both regimes by means of two dimensional fluid modeling. In order to address different aspects of the discharge operation, we use two models—Cartesian and axisymmetric in a cylindrical coordinate system. The obtained results show that the two types of discharges produce a similar plasma column for a similar discharge current. However, the different mechanisms of plasma channel attachment to the cathode could produce certain differences in the plasma parameters (i.e. arc elongation), and this can affect gas treatments applications. | ||||
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Language | Wos ![]() |
000368117100028 | Publication Date | 2015-11-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0963-0252;1361-6595; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 12 | Open Access | |
Notes | This work is financially supported by the Methusalem financing and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). 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 Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen | Approved | Most recent IF: 3.302; 2015 IF: 3.591 | ||
Call Number | c:irua:129214 | Serial | 3952 | ||
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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 | ||||
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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 | Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. | ||||
Title | Plasma Catalysis: Synergistic Effects at the Nanoscale | Type | A1 Journal article | ||
Year | 2015 | Publication | Chemical reviews | Abbreviated Journal | Chem Rev |
Volume | 115 | Issue | 115 | Pages | 13408-13446 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. | ||||
Address | Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium | ||||
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Language | English | Wos ![]() |
000367563000006 | Publication Date | 2015-11-30 |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 0009-2665 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 47.928 | Times cited | 204 | Open Access | |
Notes | ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. | Approved | Most recent IF: 47.928; 2015 IF: 46.568 | ||
Call Number | c:irua:130001 | Serial | 3993 | ||
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Author | Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A. | ||||
Title | Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field | Type | A1 Journal article | ||
Year | 2015 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
Volume | 17 | Issue | 17 | Pages | 103005 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution. |
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Language | Wos ![]() |
000367328100001 | Publication Date | 2015-10-02 | |
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ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.786 | Times cited | 18 | Open Access | |
Notes | CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure 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 Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608). | Approved | Most recent IF: 3.786; 2015 IF: 3.558 | ||
Call Number | c:irua:129178 | Serial | 3955 | ||
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