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Author |
Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. |
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Title |
Multi-level molecular modelling for plasma medicine |
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 |
054002 |
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Keywords  |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. |
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Wos |
000368944100003 |
Publication Date |
2015-12-16 |
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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 |
0022-3727 |
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 |
11 |
Open Access |
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Notes |
This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.588 |
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Call Number |
c:irua:131571 |
Serial |
3985 |
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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 |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
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Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. |
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Wos |
000362921700004 |
Publication Date |
2015-09-02 |
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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 |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
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Notes |
K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. 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. |
Approved |
Most recent IF: 5.245; 2015 IF: 5.498 |
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Call Number |
c:irua:128183 |
Serial |
3991 |
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Author |
Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. |
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Title |
Plasma Catalysis: Synergistic Effects at the Nanoscale |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemical reviews |
Abbreviated Journal |
Chem Rev |
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Volume |
115 |
Issue |
115 |
Pages |
13408-13446 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. |
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Address |
Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium |
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Corporate Author |
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Language |
English |
Wos |
000367563000006 |
Publication Date |
2015-11-30 |
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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 |
0009-2665 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
47.928 |
Times cited |
204 |
Open Access |
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Notes |
ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. |
Approved |
Most recent IF: 47.928; 2015 IF: 46.568 |
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Call Number |
c:irua:130001 |
Serial |
3993 |
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Author |
Aghaei, M.; Bogaerts, A. |
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Title |
Particle transport through an inductively coupled plasma torch: elemental droplet evaporation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
31 |
Issue |
31 |
Pages |
631-641 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We studied the transport of copper droplets through an inductively coupled plasma, connected to the sampling cone of a mass spectrometer, by means of a computational model. The sample droplets are followed until they become evaporated. They are inserted as liquid particles from the central inlet and the effects of injection position (i.e. “on” and “off” axis), droplet diameter, as well as mass loading flow rate are investigated. It is shown that more “on-axis” injection of the droplets leads to a more straight path line, so that the droplets move less in the radial direction and are evaporated more on the central axis, enabling a better sample transfer efficiency to the sampler cone. Furthermore, there are optimum ranges of diameters and flow rates, which guarantee the proper position of evaporation along the torch, i.e. not too early, so that the sample can get lost in the torch, and not too late, which reduces the chance of becoming ionized before reaching the sampler. |
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Wos |
000372857300003 |
Publication Date |
2015-07-07 |
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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 |
0267-9477 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.379 |
Times cited |
21 |
Open Access |
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Notes |
The authors are very grateful to H. Lindner for the many fundamental and fruitful discussions. They are also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO). |
Approved |
Most recent IF: 3.379 |
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Call Number |
c:irua:133240 |
Serial |
4024 |
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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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Corporate Author |
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Language |
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Wos |
000380893900059 |
Publication Date |
2016-05-05 |
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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 |
2041-6520 |
ISBN |
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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 |
Clima, S.; Chen, Y.Y.; Chen, C.Y.; Goux, L.; Govoreanu, B.; Degraeve, R.; Fantini, A.; Jurczak, M.; Pourtois, G. |
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Title |
First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
119 |
Issue |
119 |
Pages |
225107 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices. Published by AIP Publishing. |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Language |
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Wos |
000378925400035 |
Publication Date |
2016-06-10 |
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Series Editor |
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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 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ lucian @ c:irua:134651 |
Serial |
4181 |
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Author |
Clima, S.; Chen, Y.Y.; Fantini, A.; Goux, L.; Degraeve, R.; Govoreanu, B.; Pourtois, G.; Jurczak, M. |
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Title |
Intrinsic tailing of resistive states distributions in amorphous <tex>HfOx </tex> and TaOx based resistive random access memories |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
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Volume |
36 |
Issue |
36 |
Pages |
769-771 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We report on the ineffectiveness of programming oxide-based resistive random access memory (OxRAM) at low current with a program and verify algorithm due to intrinsic relaxation of the verified distribution to the natural state distribution obtained by single-pulse programming without verify process. Based on oxygen defect formation thermodynamics and on their diffusion barriers in amorphous HfOx and TaOx, we describe the intrinsic nature of tailing of the verified low resistive state and high resistive state distributions. We introduce different scenarios to explain fast distribution widening phenomenon, which is a fundamental limitation for OxRAM current scaling and device reliability. |
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Corporate Author |
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Place of Publication |
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Wos |
000358570300011 |
Publication Date |
2015-06-23 |
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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 |
0741-3106 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.048 |
Times cited |
33 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.048; 2015 IF: 2.754 |
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Call Number |
UA @ lucian @ c:irua:134412 |
Serial |
4200 |
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Author |
Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; |
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Title |
Multilayer MoS2 growth by metal and metal oxide sulfurization |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
4 |
Issue |
4 |
Pages |
1295-1304 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000370723300020 |
Publication Date |
2016-01-05 |
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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 |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.256 |
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Call Number |
UA @ lucian @ c:irua:132327 |
Serial |
4211 |
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Author |
Bogaerts, A.; Aghaei, M. |
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Title |
What modeling reveals about the properties of an inductively coupled plasma |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Spectroscopy |
Abbreviated Journal |
Spectroscopy-Us |
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Volume |
31 |
Issue |
1 |
Pages |
52-59 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
To get better performance from inductively coupled plasma (ICP)-based methods, it is informative to study the properties of the ICP under different conditions. Annemie Bogaerts and Maryam Aghaei at the University of Antwerp, Belgium, are using computational modeling to examine how various properties of the ICP, such as gas flow path lines and velocity, temperature changes, and ionization effects, are affected by numerous factors, such as the gas flow rates of injector and auxiliary gas, applied power, and even the very presence of a mass spectrometry (MS) sampler. They have also applied their models to study particle transport through the ICP. Using their developed model, it is now possible to predict optimum conditions for specific analyses. Bogaerts and Aghaei spoke to us about this work. |
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Corporate Author |
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Publisher |
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Place of Publication |
Springfield, Or. |
Editor |
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Language |
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Wos |
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Publication Date |
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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 |
0887-6703 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
0.466 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.466 |
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Call Number |
UA @ lucian @ c:irua:131601 |
Serial |
4278 |
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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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Address |
Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000381654800020 |
Publication Date |
2016-07-26 |
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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 |
0003-2700 |
ISBN |
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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 |
|
| |
Call Number |
PLASMANT @ plasmant @ c:irua:135644 |
Serial |
4293 |
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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 |
|
| |
Volume |
13 |
Issue |
13 |
Pages |
1195-1205 |
|
| |
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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Place of Publication |
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Editor |
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Language |
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Wos |
000393131600007 |
Publication Date |
2016-10-31 |
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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 |
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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| |
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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 |
| |
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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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000393931000063 |
Publication Date |
2017-01-05 |
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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 |
|
Edition |
|
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| |
ISSN |
0926-3373 |
ISBN |
|
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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| Permanent link to this record |
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Author |
Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A. |
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Title |
Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Biochimica et biophysica acta : G : general subjects |
Abbreviated Journal |
Bba-Gen Subjects |
|
| |
Volume |
1861 |
Issue |
1861 |
Pages |
839-847 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability.
Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane.
Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage.
General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000397366200012 |
Publication Date |
2017-01-27 |
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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 |
0304-4165 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.702 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out 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 Flem |
Approved |
Most recent IF: 4.702 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:140095 |
Serial |
4413 |
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| Permanent link to this record |
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Author |
Bogaerts, A.; Aghaei, M. |
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Title |
Inductively coupled plasma-mass spectrometry: insights through computer modeling |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
32 |
Issue |
32 |
Pages |
233-261 |
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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 tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000395529800002 |
Publication Date |
2016-12-07 |
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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 |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.379 |
Times cited |
14 |
Open Access |
OpenAccess |
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Notes |
The authors are very grateful to H. Lindner for the initial model development and for the many interesting discussions. They also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO; Grant number 6713). 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. |
Approved |
Most recent IF: 3.379 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:140074 |
Serial |
4416 |
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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 |
| |
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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Corporate Author |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000390621200044 |
Publication Date |
2016-11-04 |
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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 |
0254-0584 |
ISBN |
|
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 |
|
Approved |
Most recent IF: 2.084 |
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Call Number |
UA @ lucian @ c:irua:140333 |
Serial |
4465 |
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Author |
Belov, I.; Vanneste, J.; Aghaee, M.; Paulussen, S.; Bogaerts, A. |
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Title |
Synthesis of Micro- and Nanomaterials in CO2and CO Dielectric Barrier Discharges: Synthesis of Micro- and Nanomaterials… |
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 |
1600065 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Dielectric Barrier Discharges operating in CO and CO2 form solid products at atmospheric pressure. The main differences between both plasmas and their deposits were analyzed, at similar energy input. GC measurements revealed a mixture of CO2, CO, and O2 in the CO2 DBD exhaust, while no O2 was found in the CO plasma. A coating of nanoparticles composed of Fe, O, and C was produced by the CO2 discharge, whereas, a microscopic dendrite-like carbon structure was formed in the CO plasma. Fe3O4 and Fe crystalline phases were found in the CO2 sample. The CO
deposition was characterized as an amorphous structure, close to polymeric CO (p-CO). Interestingly, p-CO is not formed in the CO2 plasma, in spite of the significant amounts of CO produced (up to 30% in the reactor exhaust). |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000397476000007 |
Publication Date |
2016-07-29 |
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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 |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.846 |
Times cited |
10 |
Open Access |
Not_Open_Access |
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Notes |
European Union Seventh Framework Programme FP7-PEOPLE-2013-ITN, 606889 ; |
Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @ c:irua:141759 |
Serial |
4487 |
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Author |
Dzhurakhalov, A.A.; Atanasov, I.; Hou, M. |
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Title |
Calculation of binary and ternary metallic immiscible clusters with icosahedral structures |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
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Issue |
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Pages |
115415 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K. |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000254542800167 |
Publication Date |
2008-03-11 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:104033 |
Serial |
4517 |
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Author |
Bleiner, D.; Macri, M.; Gasser, P.; Sautter, V.; Maras, A. |
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Title |
FIB, TEM and LA-ICPMS investigations on melt inclusions in Martian meteorites – Analytical capabilities and geochemical insights |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
Talanta |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In order to obtain full information coverage on melt inclusions in Martian meteorites (subgroup nakhlites) complementary micro-analytical techniques were used, i.e. focused ion beam, transmission electron microscopy and laser ablation. Using focused ion beam several lamellae for transmission electron microscopy were prepared and secondary electron images of cross-sections could be acquired. Laser ablation-inductively coupled plasma mass spectrometry analyses were performed on selected inclusions to obtain mass-oriented bulk composition of inclusions at depth. The differences in composition between melt inclusions in olivine and augite crystals would suggest a xenocrystic origin for olivine. Furthermore, electron diffraction patterns clearly indicated that the SiO2-rich phase in inclusions from augite in meteorites from Northwest Africa site is re-crystallized, whereas it is still vitreous in the inclusions from Nakhla sampling site. Therefore, different post-entrapment evolutions were active for the two nakhlite meteorite sets, the Nakhla and the NWA817 set. Melt inclusions in Nakhla olivine presented alteration veins, which were presumably produced before their landing on Earth. If this is the case, this would indicate a alteration stage already on Mars with all the consequence in terms of climate history. Melt inclusions in Nakhla augite resulted unaffected by any alteration or modification following the entrapment, and therefore represent the best candidate to indicate the pristine magma composition. (c) 2005 Elsevier B.V. All rights reserved. |
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Publisher |
Pergamon |
Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000235509900028 |
Publication Date |
2005-09-24 |
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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 |
0039-9140; 1873-3573 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.162 |
Times cited |
9 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 4.162; 2006 IF: 2.810 |
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Call Number |
UA @ lucian @ c:irua:95092 |
Serial |
4519 |
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Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
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Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000332395700048 |
Publication Date |
2014-02-07 |
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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 |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
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| Permanent link to this record |
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Author |
Armelao, L.; Bertagnolli, H.; Bleiner, D.; Groenewolt, M.; Gross, S.; Krishnan, V.; Sada, C.; Schubert, U.; Tondello, E.; Zattin, A. |
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Title |
Highly dispersed mixed zirconia and hafnia nanoparticles in a silica matrix: First example of a ZrO2-HfO2-SiO2 ternary oxide system |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
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| |
Volume |
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Issue |
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Pages |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
ZrO2 and HfO2 nanoparticles are homogeneously dispersed in SiO2 matrices (supported film and bulk powders) by copolymerization of two oxozirconium and oxohafnium clusters (M4O(2)(OMc)(12), M= Zr, Hf; OMc = OC(O)-C(CH3)=CH2) with (methacryloxypropyl)trimethoxysilane (MAPTMS, (CH2=C(CH3)C(O)O)-(CH2)(3)Si(OCH3)(3)). After calcination (at a temperature >= 800 degrees C), a silica matrix with homogeneously distributed MO2 nanocrystallites is obtained. This route yields a spatially homogeneous dispersion of the metal precursors inside the silica matrix, which is maintained during calcination. The composition of the films and the powders is studied before and after calcination by using Fourier transform infrared (FTIR) analysis, X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS). The local environment of the metal atoms in one of the calcined samples is investigated by using X-ray Absorption Fine Structure (XAFS) spectroscopy. Through X-ray diffraction (XRD) the crystallization of Hf and Zr oxides is seen at temperatures higher than those expected for the pure oxides, and transmission electron microscopy (TEM) shows the presence of well-distributed and isolated crystalline oxide nanoparticles (540 nm). |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
Weinheim |
Editor |
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| |
Language |
|
Wos |
000248062100011 |
Publication Date |
2007-05-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.124 |
Times cited |
34 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 12.124; 2007 IF: 7.496 |
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| |
Call Number |
UA @ lucian @ c:irua:95083 |
Serial |
4521 |
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| Permanent link to this record |
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| |
|
Author |
van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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| |
Title |
Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
1 |
Issue |
|
Pages |
021004 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000353650400004 |
Publication Date |
2014-08-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.937 |
Times cited |
58 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.937; 2014 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:134432 |
Serial |
4530 |
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| Permanent link to this record |
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| |
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Author |
Tennyson, J.; Rahimi, S.; Hill, C.; Tse, L.; Vibhakar, A.; Akello-Egwel, D.; Brown, D.B.; Dzarasova, A.; Hamilton, J.R.; Jaksch, D.; Mohr, S.; Wren-Little, K.; Bruckmeier, J.; Agarwal, A.; Bartschat, K.; Bogaerts, A.; Booth, J.-P.; Goeckner, M.J.; Hassouni, K.; Itikawa, Y.; Braams, B.J.; Krishnakumar, E.; Laricchiuta, A.; Mason, N.J.; Pandey, S.; Petrovic, Z.L.; Pu, Y.-K.; Ranjan, A.; Rauf, S.; Schulze, J.; Turner, M.M.; Ventzek, P.; Whitehead, J.C.; Yoon, J.-S. |
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| |
Title |
QDB: a new database of plasma chemistries and reactions |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
| |
Volume |
26 |
Issue |
26 |
Pages |
055014 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
One of the most challenging and recurring problems when modeling plasmas is the lack of data on the key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of chemistries are rarely available. This hinders research on plasma processes and curbs development of industrial applications. The QDB project aims to address this problem by providing a platform for provision, exchange, and validation of chemistry datasets. A new data model developed for QDB is presented. QDB collates published data on both electron scattering and heavy-particle reactions. These data are formed into reaction sets, which are then validated against experimental data where possible. This process produces both complete chemistry sets and identifies key reactions that are currently unreported in the literature. Gaps in the datasets can be filled using established theoretical methods. Initial validated chemistry sets for SF6/CF4/O2 and SF6/CF4/N2/H2 are presented as examples. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000398394500001 |
Publication Date |
2017-04-04 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.302 |
Times cited |
18 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.302 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:142206 |
Serial |
4549 |
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| Permanent link to this record |
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| |
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Author |
Georgieva, V.; Berthelot, A.; Silva, T.; Kolev, S.; Graef, W.; Britun, N.; Chen, G.; van der Mullen, J.; Godfroid, T.; Mihailova, D.; van Dijk, J.; Snyders, R.; Bogaerts, A.; Delplancke-Ogletree, M.-P. |
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| |
Title |
Understanding Microwave Surface-Wave Sustained Plasmas at Intermediate Pressure by 2D Modeling and Experiments: Understanding Microwave Surface-Wave Sustained Plasmas … |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
| |
Volume |
14 |
Issue |
14 |
Pages |
1600185 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
An Ar plasma sustained by a surfaguide wave launcher is investigated at intermediate pressure (200–2667 Pa). Two 2D self-consistent models (quasi-neutral and plasma bulk-sheath) are developed and benchmarked. The complete set of electromagnetic and fluid equations and the boundary conditions are presented. The transformation of fluid equations from a local reference frame, that is, moving with plasma or when the gas flow is zero, to a laboratory reference frame, that is,
accounting for the gas flow, is discussed. The pressure range is extended down to 80 Pa by experimental measurements. The electron temperature decreases with pressure. The electron density depends linearly on power, and changes its behavior with pressure depending on the product of pressure and radial plasma size. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000403074000012 |
Publication Date |
2016-11-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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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 |
8 |
Open Access |
Not_Open_Access |
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| |
Notes |
Federaal Wetenschapsbeleid; European Marie Curie RAPID project; European Union's Seventh Framework Programme, 606889 ; |
Approved |
Most recent IF: 2.846 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:142807 |
Serial |
4568 |
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| Permanent link to this record |
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Author |
Ishikawa, K.; Karahashi, K.; Ichiki, T.; Chang, J.P.; George, S.M.; Kessels, W.M.M.; Lee, H.J.; Tinck, S.; Um, J.H.; Kinoshita, K. |
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Title |
Progress and prospects in nanoscale dry processes: How can we control atomic layer reactions? |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Japanese journal of applied physics |
Abbreviated Journal |
Jpn J Appl Phys |
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| |
Volume |
56 |
Issue |
56 |
Pages |
06HA02 |
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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 review, we discuss the progress of emerging dry processes for nanoscale fabrication. Experts in the fields of plasma processing have contributed to addressing the increasingly challenging demands in achieving atomic-level control of material selectivity and physicochemical reactions involving ion bombardment. The discussion encompasses major challenges shared across the plasma science and technology community. Focus is placed on advances in the development of fabrication technologies for emerging materials, especially metallic and intermetallic compounds and multiferroic, and two-dimensional (2D) materials, as well as state-of-the-art techniques used in nanoscale semiconductor manufacturing with a brief summary of future challenges. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000425887900001 |
Publication Date |
2017-06-01 |
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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 |
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Edition |
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| |
ISSN |
0021-4922 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.384 |
Times cited |
18 |
Open Access |
OpenAccess |
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| |
Notes |
The authors would like to thank Drs. Masanobu Honda, Miyako Matsui, Tomohiro Okumura, Tetsuya Tatsumi, Satoshi Hamaguchi, Hiroto Ohtake, Yoshinobu Ohya, Kazunori Shinoda, Masaru Izawa, Hisataka Hayashi, Toshio Hayashi, Makoto Sekine, and Masaru Hori, and all members of the Program and Publication Committee of the 38th International Symposium on Dry Process 2016 held in Sapporo, Japan, as well as Nicholas Altieri and Jeffrey Chang at UCLA for proofreading and providing feedback on the manuscript. |
Approved |
Most recent IF: 1.384 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:143872 |
Serial |
4576 |
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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. |
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| |
Title |
Plasma–liquid interactions: a review and roadmap |
Type |
A1 Journal article |
| |
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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000384715400001 |
Publication Date |
2016-09-30 |
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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 |
|
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 |
Adamovich, I.; Baalrud, S.D.; Bogaerts, A.; Bruggeman, P.J.; Cappelli, M.; Colombo, V.; Czarnetzki, U.; Ebert, U.; Eden, J.G.; Favia, P.; Graves, D.B.; Hamaguchi, S.; Hieftje, G.; Hori, M.; Kaganovich, I.D.; Kortshagen, U.; Kushner, M.J.; Mason, N.J.; Mazouffre, S.; Thagard, S.M.; Metelmann, H.-R.; Mizuno, A.; Moreau, E.; Murphy, A.B.; Niemira, B.A.; Oehrlein, G.S.; Petrovic, Z.L.; Pitchford, L.C.; Pu, Y.-K.; Rauf, S.; Sakai, O.; Samukawa, S.; Starikovskaia, S.; Tennyson, J.; Terashima, K.; Turner, M.M.; van de Sanden, M.C.M.; Vardelle, A. |
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Title |
The 2017 Plasma Roadmap: Low temperature plasma science and technology |
Type |
A1 Journal article |
| |
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 |
323001 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Journal of Physics D: Applied Physics published the first Plasma Roadmap in 2012
consisting of the individual perspectives of 16 leading experts in the various sub-fields of low temperature plasma science and technology. The 2017 Plasma Roadmap is the first update of a planned series of periodic updates of the Plasma Roadmap. The continuously growing interdisciplinary nature of the low temperature plasma field and its equally broad range of applications are making it increasingly difficult to identify major challenges that encompass all of the many sub-fields and applications. This intellectual diversity is ultimately a strength of the field. The current state of the art for the 19 sub-fields addressed in this roadmap demonstrates the enviable track record of the low temperature plasma field in the development of plasmas as an enabling technology for a vast range of technologies that underpin our modern society. At the same time, the many important scientific and technological challenges shared in this roadmap show that the path forward is not only scientifically rich but has the potential to make wide and far reaching contributions to many societal challenges. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000405553800001 |
Publication Date |
2017-07-14 |
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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 |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.588 |
Times cited |
246 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 2.588 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:144626 |
Serial |
4629 |
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| Permanent link to this record |
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Author |
Shirazi, M.; Bogaerts, A.; Neyts, E.C. |
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Title |
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
19 |
Issue |
19 |
Pages |
19150-19158 |
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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 study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000406334300034 |
Publication Date |
2017-06-22 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
OpenAccess |
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| |
Notes |
Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed 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 Universiteit Antwerpen. |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:144794 |
Serial |
4633 |
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| Permanent link to this record |
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Author |
Neyts, E.C.; Bal, K.M. |
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Title |
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
| |
Volume |
14 |
Issue |
6 |
Pages |
e1600158 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
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| |
Language |
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Wos |
000403699900013 |
Publication Date |
2016-11-08 |
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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 |
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| |
Impact Factor |
2.846 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.846 |
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| |
Call Number |
UA @ lucian @ c:irua:144210 |
Serial |
4647 |
|
| Permanent link to this record |
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| |
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Author |
van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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| |
Title |
Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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Volume |
3 |
Issue |
1 |
Pages |
015001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000373936300021 |
Publication Date |
2016-01-06 |
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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 |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.937 |
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Call Number |
UA @ lucian @ c:irua:144746 |
Serial |
4658 |
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Author |
Lu, A.K.A.; Pourtois, G.; Agarwal, T.; Afzalian, A.; Radu, I.P.; Houssa, M. |
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Title |
Origin of the performances degradation of two-dimensional-based metal-oxide-semiconductor field effect transistors in the sub-10 nm regime: A first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
108 |
Issue |
4 |
Pages |
043504 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The impact of the scaling of the channel length on the performances of metal-oxide-semiconductor field effect transistors, based on two-dimensional (2D) channel materials, is theoretically investigated, using density functional theory combined with the non-equilibrium Green's function method. It is found that the scaling of the channel length below 10nm leads to strong device performance degradations. Our simulations reveal that this degradation is essentially due to the tunneling current flowing between the source and the drain in these aggressively scaled devices. It is shown that this electron tunneling process is modulated by the effective mass of the 2D channel material, and sets the limit of the scaling in future transistor designs. (C) 2016 AIP Publishing LLC. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000375217200061 |
Publication Date |
2016-01-26 |
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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 |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ lucian @ c:irua:144750 |
Serial |
4677 |
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| Permanent link to this record |
