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Author |
Berthelot, A.; Bogaerts, A. |
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Title |
Modeling of plasma-based CO2conversion: lumping of the vibrational levels |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
045022 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000380380200036 |
Publication Date |
2016-07-08 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
33 |
Open Access |
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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 |
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Call Number |
c:irua:134397 |
Serial |
4101 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
7 |
Issue |
7 |
Pages |
5280-5286 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000380893900059 |
Publication Date |
2016-05-05 |
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Edition |
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ISSN |
2041-6520 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.668 |
Times cited |
22 |
Open Access |
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Notes |
K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. |
Approved |
Most recent IF: 8.668 |
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Call Number |
c:irua:134577 c:irua:135670 |
Serial |
4105 |
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Author |
Aghaei, M.; Lindner, H.; Bogaerts, A. |
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Title |
Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
88 |
Issue |
88 |
Pages |
8005-8018 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium |
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English |
Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000381654800020 |
Publication Date |
2016-07-26 |
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Edition |
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ISSN |
0003-2700 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
9 |
Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:135644 |
Serial |
4293 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Cambridge |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000382109300040 |
Publication Date |
2016-07-27 |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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Permanent link to this record |
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Author |
Kamaraj, B.; Purohit, R. |
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Title |
Mutational Analysis on Membrane Associated Transporter Protein (MATP) and Their Structural Consequences in Oculocutaeous Albinism Type 4 (OCA4)A Molecular Dynamics Approach |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of cellular biochemistry |
Abbreviated Journal |
J Cell Biochem |
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Volume |
117 |
Issue |
11 |
Pages |
2608-2619 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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New York, N.Y. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000383626800017 |
Publication Date |
2016-03-28 |
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ISSN |
0730-2312 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.085 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.085 |
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Call Number |
UA @ lucian @ c:irua:144634 |
Serial |
4671 |
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Permanent link to this record |
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Author |
Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. |
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Title |
Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
94 |
Pages |
094424 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000383860700004 |
Publication Date |
2016-09-20 |
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ISSN |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:137122 |
Serial |
4468 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Wang, W.; Berthelot, A.; Guerra, V. |
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Title |
Modeling plasma-based CO2conversion: crucial role of the dissociation cross section |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
055016 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000384030600001 |
Publication Date |
2016-08-31 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
57 |
Open Access |
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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 |
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Call Number |
c:irua:135070 |
Serial |
4111 |
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Permanent link to this record |
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Author |
Tinck, S.; Tillocher, T.; Dussart, R.; Neyts, E.C.; Bogaerts, A. |
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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 |
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Year |
2016 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
49 |
Issue |
49 |
Pages |
385201 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000384095900011 |
Publication Date |
2016-08-24 |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
1 |
Open Access |
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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 |
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Call Number |
c:irua:134867 |
Serial |
4108 |
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Permanent link to this record |
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Author |
Huygh, S.; Bogaerts, A.; Neyts, E.C. |
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Title |
How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001) |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
21659-21669 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000384626800055 |
Publication Date |
2016-09-02 |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
49 |
Open Access |
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|
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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:136164 |
Serial |
4291 |
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Permanent link to this record |
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Author |
Bruggeman, P.J.; Kushner, M.J.; Locke, B.R.; Gardeniers, J.G.E.; Graham, W.G.; Graves, D.B.; Hofman-Caris, R.C.H.M.; Maric, D.; Reid, J.P.; Ceriani, E.; Fernandez Rivas, D.; Foster, J.E.; Garrick, S.C.; Gorbanev, Y.; Hamaguchi, S.; Iza, F.; Jablonowski, H.; Klimova, E.; Kolb, J.; Krcma, F.; Lukes, P.; Machala, Z.; Marinov, I.; Mariotti, D.; Mededovic Thagard, S.; Minakata, D.; Neyts, E.C.; Pawlat, J.; Petrovic, Z.L.; Pflieger, R.; Reuter, S.; Schram, D.C.; Schröter, S.; Shiraiwa, M.; Tarabová, B.; Tsai, P.A.; Verlet, J.R.R.; von Woedtke, T.; Wilson, K.R.; Yasui, K.; Zvereva, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Plasma–liquid interactions: a review and roadmap |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
5 |
Pages |
053002 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma–liquid interactions represent a growing interdisciplinary area of research involving plasma science, fluid dynamics, heat and mass transfer, photolysis, multiphase chemistry and aerosol science. This review provides an assessment of the state-of-the-art of this multidisciplinary area and identifies the key research challenges. The developments in diagnostics, modeling and further extensions of cross section and reaction rate databases that are necessary to address these challenges are discussed. The review focusses on nonequilibrium plasmas. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000384715400001 |
Publication Date |
2016-09-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
460 |
Open Access |
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Notes |
This manuscript originated from discussions at the Lorentz Center Workshop ‘Gas/Plasma–Liquid Interface: Transport, Chemistry and Fundamental Data’ that took place at the Lorentz Center, Leiden University in the Netherlands from August 4, through August 8, 2014, and follow-up discussions since the workshop. All authors acknowledge the support of the Lorentz Center, the COST action TD1208 (Electrical Discharges with Liquids for Future Applications) and the Royal Dutch Academy of Sciences for their financial support. PJB, MJK, DBG and JEF acknowledge the support of the ‘Center on Control of Plasma Kinetics’ of the United States Department of Energy Office of Fusion Energy Science (DE-SC0001319). In addition, PJB and BRL acknowledge the support of the National Science Foundation (PHY 1500135 and CBET 1236225, respectively). In addition the enormous help of Mrs. Victoria Piorek (University of Minnesota) in the formatting of the final document including the references is gratefully acknowledged. |
Approved |
Most recent IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @ c:irua:144654 |
Serial |
4628 |
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Permanent link to this record |
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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. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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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 |
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Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
6 |
Issue |
6 |
Pages |
34419 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium |
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English |
Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000385172300001 |
Publication Date |
2016-10-06 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
23 |
Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:135847 |
Serial |
4283 |
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Permanent link to this record |
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Author |
Wang, W.; Bogaerts, A. |
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Title |
Effective ionisation coefficients and critical breakdown electric field of CO2at elevated temperature: effect of excited states and ion kinetics |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
055025 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000385494000006 |
Publication Date |
2016-09-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
3 |
Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:135515 |
Serial |
4281 |
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Permanent link to this record |
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Author |
Wang, W.; Berthelot, A.; Kolev, S.; Tu, X.; Bogaerts, A. |
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Title |
CO2 conversion in a gliding arc plasma: 1D cylindrical discharge model |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
25 |
Issue |
25 |
Pages |
065012 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000386605100002 |
Publication Date |
2016-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
3 |
Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:135990 |
Serial |
4286 |
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Permanent link to this record |
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Author |
van den Broek, B.; Houssa, M.; Lu, A.; Pourtois, G.; Afanas'ev, V.; Stesmans, A. |
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Title |
Silicene nanoribbons on transition metal dichalcogenide substrates : effects on electronic structure and ballistic transport |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Nano Research |
Abbreviated Journal |
Nano Res |
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Volume |
9 |
Issue |
9 |
Pages |
3394-3406 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work, a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green's functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000386770300018 |
Publication Date |
2016-08-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1998-0124 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.354 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.354 |
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Call Number |
UA @ lucian @ c:irua:138210 |
Serial |
4469 |
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Permanent link to this record |
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Author |
De Bie, C.; van Dijk, J.; Bogaerts, A. |
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Title |
CO2Hydrogenation in a Dielectric Barrier Discharge Plasma Revealed |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
25210-25224 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000387737900007 |
Publication Date |
2016-11-10 |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
16 |
Open Access |
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Notes |
Federaal Wetenschapsbeleid; Fonds Wetenschappelijk Onderzoek; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140082 c:irua:139167 |
Serial |
4414 |
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Permanent link to this record |
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Author |
Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. |
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Title |
Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
25923-25934 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000388429100029 |
Publication Date |
2016-11-17 |
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Series Volume |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
34 |
Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:138602 |
Serial |
4319 |
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Permanent link to this record |
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Author |
Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H. |
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Title |
Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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Volume |
186 |
Issue |
186 |
Pages |
353-364 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved. |
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Place of Publication |
Lausanne |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000390621200044 |
Publication Date |
2016-11-04 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
0254-0584 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.084 |
Times cited |
17 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.084 |
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Call Number |
UA @ lucian @ c:irua:140333 |
Serial |
4465 |
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Permanent link to this record |
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Author |
Van der Paal, J.; Verheyen, C.; Neyts, E.C.; Bogaerts, A. |
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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 |
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Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
|
Volume |
7 |
Issue |
7 |
Pages |
39526 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000391306900001 |
Publication Date |
2017-01-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
27 |
Open Access |
OpenAccess |
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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 |
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Call Number |
PLASMANT @ plasmant @ c:irua:139512 |
Serial |
4340 |
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Permanent link to this record |
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Author |
Heyne, M.H.; de Marneffe, J.-F.; Delabie, A.; Caymax, M.; Neyts, E.C.; Radu, I.; Huyghebaert, C.; De Gendt, S. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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|
Volume |
28 |
Issue |
28 |
Pages |
04LT01 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present a method for area selective deposition of 2D WS2 nanoribbons with tunable thickness on a dielectric substrate. The process is based on a complete conversion of a prepatterned, H-terminated Si layer to metallic W by WF6, followed by in situ sulfidation by H2S. The reaction process, performed at 450 degrees C, yields nanoribbons with lateral dimension down to 20 nm and with random basal plane orientation. The thickness of the nanoribbons is accurately controlled by the thickness of the pre-deposited Si layer. Upon rapid thermal annealing at 900 degrees C under inert gas, the WS2 basal planes align parallel to the substrate. |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000391445100001 |
Publication Date |
2016-12-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
13 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ lucian @ c:irua:140382 |
Serial |
4471 |
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Permanent link to this record |
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Author |
Laroussi, M.; Bogaerts, A.; Barekzi, N. |
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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 |
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Volume |
13 |
Issue |
13 |
Pages |
1142-1143 |
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Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Thesis |
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Place of Publication |
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Editor |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393131600001 |
Publication Date |
2016-10-20 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
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ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.846 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @ c:irua:141546 |
Serial |
4474 |
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Permanent link to this record |
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Author |
Vermeylen, S.; De Waele, J.; Vanuytsel, S.; De Backer, J.; Van der Paal, J.; Ramakers, M.; Leyssens, K.; Marcq, E.; Van Audenaerde, J.; L. J. Smits, E.; Dewilde, S.; Bogaerts, A. |
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Title |
Cold atmospheric plasma treatment of melanoma and glioblastoma cancer cells |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
13 |
Issue |
13 |
Pages |
1195-1205 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, two types of melanoma and glioblastoma cancer cell lines are treated with cold atmospheric plasma to assess the effect of several parameters on the cell viability. The cell viability decreases with treatment duration and time until analysis in all cell lines with varying sensitivity. The majority of dead cells stains both AnnexinV (AnnV) and propidium iodide, indicating that the plasma-treated non-viable cells are mostly late apoptotic or necrotic. Genetic mutations might be involved in the response to plasma. Comparing the effects of two gas mixtures, as well as indirect plasma-activated medium versus direct treatment, gives different results per cell line. In conclusion, this study confirms the potential of plasma for cancer therapy and emphasizes the influence of experimental parameters on therapeutic outcome. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393131600007 |
Publication Date |
2016-10-31 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
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ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
2.846 |
Times cited |
26 |
Open Access |
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Notes |
The authors acknowledge the University of Antwerp for providing research funds. The authors are very grateful to V. Schulz-von der Gathen and J. Benedikt (Bochum University) for providing the COST RF plasma jet. The authors would also like to thank Eva Santermans (University of Hasselt) for statistical advice. J. De Waele, J. Van Audenaerde and J. Van der Paal are research fellows of the Research Foundation Flanders (fellowship numbers: 1121016N, 1S32316N and 11U5416N), E. Marcq of Flanders Innovation & Entrepreneurship (fellowship number: 141433). |
Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @ c:irua:138722 |
Serial |
4328 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Brault, P. |
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Title |
Molecular Dynamics Simulations for Plasma-Surface Interactions: Molecular Dynamics Simulations… |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
14 |
Issue |
14 |
Pages |
1600145 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma-surface interactions are in general highly complex due to the interplay of many concurrent processes. Molecular dynamics simulations provide insight in some of these processes, subject to the accessible time and length scales, and the availability of suitable force fields. In this introductory tutorial-style review, we aim to describe the current capabilities and limitations of molecular dynamics simulations in this field, restricting ourselves to low-temperature nonthermal plasmas. Attention is paid to the simulation of the various fundamental processes occurring, including sputtering, etching, implantation, and deposition, as well as to what extent the basic plasma components can be accounted for, including ground state and excited species, electric fields, ions, photons, and electrons. A number of examples is provided, giving an bird’s eye overview of the current state of the field. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393184600009 |
Publication Date |
2016-09-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
13 |
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @ c:irua:141758 |
Serial |
4488 |
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Permanent link to this record |
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Author |
Bal, K.M.; Cautereels, J.; Blockhuys, F. |
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Title |
Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of molecular structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1132 |
Issue |
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Pages |
102-108 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state. |
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Place of Publication |
Amsterdam |
Editor |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393254400015 |
Publication Date |
2016-08-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-2860 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.753 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 03.10.2019
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Notes |
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Approved |
Most recent IF: 1.753 |
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Call Number |
UA @ lucian @ c:irua:145533 |
Serial |
4726 |
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Permanent link to this record |
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Author |
Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M. |
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Title |
On the electrostatic control achieved in transistors based on multilayered MoS2 : a first-principles study |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of applied physics |
Abbreviated Journal |
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Volume |
121 |
Issue |
4 |
Pages |
044505 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393480100030 |
Publication Date |
2017-01-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:152673 |
Serial |
8329 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393751300030 |
Publication Date |
2017-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 3.108 |
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Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
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Permanent link to this record |
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Author |
Sun, S.R.; Wang, H.X.; Mei, D.H.; Tu, X.; Bogaerts, A. |
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Title |
CO2 conversion in a gliding arc plasma: Performance improvement based on chemical reaction modeling |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of CO2 utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
17 |
Issue |
17 |
Pages |
220-234 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
CO2 conversion into value-added chemicals is gaining increasing interest in recent years, and a gliding arc plasma has great potential for this purpose, because of its high energy efficiency. In this study, a chemical reaction kinetics model is presented to study the CO2 splitting in a gliding arc discharge. The calculated
conversion and energy efficiency are in good agreement with experimental data in a range of different operating conditions. Therefore, this reaction kinetics model can be used to elucidate the dominant chemical reactions contributing to CO2 destruction and formation. Based on this reaction pathway analysis, the restricting factors for CO2 conversion are figured out, i.e., the reverse reactions and the small treated gas fraction. This allows us to propose some solutions in order to improve the CO2 conversion, such as decreasing the gas temperature, by using a high frequency discharge, or increasing the power
density, by using a micro-scale gliding arc reactor, or by removing the reverse reactions, which could be realized in practice by adding possible scavengers for O atoms, such as CH4. Finally, we compare our results with other types of plasmas in terms of conversion and energy efficiency, and the results illustrate that gliding arc discharges are indeed quite promising for CO2 conversion, certainly when keeping in mind the possible solutions for further performance improvement. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393928500023 |
Publication Date |
2016-12-28 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
4.292 |
Times cited |
41 |
Open Access |
Not_Open_Access |
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Notes |
We acknowledge financial support from the IAP/7 (Inter- university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO) and the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N). 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 Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. This work is also supported by National Natural Science Foundation of China (grant nos. 11275021, 11575019). S R Sun thanks the financial support from the China Scholarship Council (CSC). |
Approved |
Most recent IF: 4.292 |
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Call Number |
PLASMANT @ plasmant @ c:irua:138986 |
Serial |
4332 |
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Permanent link to this record |
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Author |
Shirazi, M.; Neyts, E.C.; Bogaerts, A. |
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Title |
DFT study of Ni-catalyzed plasma dry reforming of methane |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
205 |
Issue |
205 |
Pages |
605-614 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000393931000063 |
Publication Date |
2017-01-05 |
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ISSN |
0926-3373 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
26 |
Open Access |
OpenAccess |
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Notes |
Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish |
Approved |
Most recent IF: 9.446 |
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Call Number |
PLASMANT @ plasmant @ c:irua:139514 |
Serial |
4343 |
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Author |
Wang, W.; Kong, L.; Geng, J.; Wei, F.; Xia, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Wall ablation of heated compound-materials into non-equilibrium discharge plasmas |
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A1 Journal article |
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Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
50 |
Issue |
7 |
Pages |
074005 |
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A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate. |
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London |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000394097200001 |
Publication Date |
2017-01-24 |
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0022-3727 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
19 |
Open Access |
OpenAccess |
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Most recent IF: 2.588 |
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Call Number |
UA @ lucian @ c:irua:141965 |
Serial |
4702 |
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Author |
Snoeckx, R.; Ozkan, A.; Reniers, F.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
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Volume |
10 |
Issue |
10 |
Pages |
409-424 |
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A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000394571900012 |
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2016-11-25 |
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ISSN |
1864-5631 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.226 |
Times cited |
25 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from the Inter-university Attraction Pole (IAP; grant number IAP-VII/12, P7/34) program “PSI-Physical Chemistry of Plasma-Surface Interactions”, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO; grant number G.0066.12N). This work was performed in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. We also would like to thank the financial support given by “Fonds David et Alice Van Buuren”. Finally, we are very grateful to M. Kushner for providing the Global kin code, to T. Dufour for his support during the experiments, and to R. Aerts for his support during the model development. |
Approved |
Most recent IF: 7.226 |
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Call Number |
PLASMANT @ plasmant @ c:irua:139880 |
Serial |
4412 |
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Author |
Ozkan, A.; Bogaerts, A.; Reniers, F. |
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Routes to increase the conversion and the energy efficiency in the splitting of CO2by a dielectric barrier discharge |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
50 |
Issue |
50 |
Pages |
084004 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Here, we present routes to increase CO2 conversion into CO using an atmospheric pressure dielectric-barrier discharge. The change in conversion as a function of simple plasma parameters, such as power, flow rate, but also frequency, on-and-off power pulse, thickness and the chemical nature of the dielectric, wall and gas temperature, are described. By means of an in-depth electrical characterization of the discharge (effective plasma voltage, dielectric voltage, plasma current, number and lifetime of the microdischarges), combined with infrared analysis of the walls of the reactor, optical emission spectroscopy for the gas temperature, and mass spectrometry for the CO2 conversion, we propose a global interpretation of the effect of all the experimental parameters on the conversion and efficiency of the reaction. |
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000395400700001 |
Publication Date |
2017-01-30 |
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0022-3727 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
28 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Interuniversity Attraction Pole) program PSIPhysical Chemistry of Plasma–Surface Interaction financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by the Fonds David et Alice Van Buuren. |
Approved |
Most recent IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140093 |
Serial |
4415 |
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Permanent link to this record |