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Records |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
Title |
On the heat formation of C8 and higher carbon clusters (letter to the editor) |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
Volume |
95 |
Issue |
|
Pages |
9420-9421 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1991GV82500076 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
27 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:719 |
Serial |
2437 |
Permanent link to this record |
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Author |
Shariat, M.; Shokri, B.; Neyts, E.C. |
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Title |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
590 |
Issue |
|
Pages |
131-135 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
000327721000024 |
Publication Date |
2013-10-27 |
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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 |
|
|
ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
|
Call Number |
UA @ lucian @ c:irua:112775 |
Serial |
2439 |
Permanent link to this record |
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Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the quasi-random entropy of linear species |
Type |
A1 Journal article |
|
Year |
1993 |
Publication |
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems |
Abbreviated Journal |
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Volume |
99 |
Issue |
|
Pages |
83-87 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1993KU09200010 |
Publication Date |
0000-00-00 |
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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 |
0166-1280 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:6147 |
Serial |
2448 |
Permanent link to this record |
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Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the relative stabilities of the linear and triangular forms of B3N |
Type |
A1 Journal article |
|
Year |
1993 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
|
Volume |
178 |
Issue |
|
Pages |
77-82 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1993MP94200006 |
Publication Date |
2002-07-25 |
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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 |
0301-0104; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.652 |
Times cited |
9 |
Open Access |
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|
Notes |
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Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
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Call Number |
UA @ lucian @ c:irua:6150 |
Serial |
2453 |
Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
193 |
Issue |
4 |
Pages |
243-250 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1992HZ32800007 |
Publication Date |
2002-07-25 |
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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 |
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:4194 |
Serial |
2455 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
Volume |
141 |
Issue |
20 |
Pages |
204104 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000345641400005 |
Publication Date |
2014-11-26 |
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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 |
|
Edition |
|
|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
|
Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
Permanent link to this record |
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Author |
Lindner, H.; Autrique, D.; Garcia, C.C.; Niemax, K.; Bogaerts, A. |
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Title |
Optimized transport setup for high repetition rate pulse-separated analysis in laser ablation-inductively coupled plasma mass spectrometry |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
Volume |
81 |
Issue |
11 |
Pages |
4241-4248 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
An optimized laser ablation setup, proposed for high repetition rate inductively coupled plasma mass spectrometry (ICPMS) analyses such as 2D imaging or depth profiling, is presented. For such applications, the particle washout time needs to be as short as possible to allow high laser pulse frequencies for reduced analysis time. Therefore, it is desirable to have an ablation setup that operates as a laminar flow reactor (LFR). A top-down strategy was applied that resulted in the present design. In the first step, a previously applied ablation setup was analyzed on the basis of computational fluid dynamics (CFD) results presented by D. Autrique et al. (Spectrochim. Acta, B 2008, 63, 257−270). By means of CFD simulations, the design was modified in such a way that it operated in the LFR regime. Experimental results demonstrate that the current design can indeed be regarded as an LFR. Furthermore, the operation under LFR conditions allowed some insight into the initial radial concentration distribution if the experimental ICPMS signal and analytical expressions are taken into account. Recommendations for a modified setup for more resilient spatial distributions are given. With the present setup, a washout time of 140 ms has been achieved for a 3% signal area criterion. Therefore, 7 Hz repetition rates can be applied with the present setup. Using elementary formulas of the analytical model, an upper bound for the washout times for similar setups can be predicted. The authors believe that the presented setup geometry comes close to the achievable limit for reliable short washout times. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000266601800014 |
Publication Date |
2009-04-29 |
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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 |
|
Edition |
|
|
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.32 |
Times cited |
18 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 6.32; 2009 IF: 5.214 |
|
Call Number |
UA @ lucian @ c:irua:76935 |
Serial |
2492 |
Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
Title |
Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
189 |
Issue |
6 |
Pages |
529-536 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
A1992HF18100008 |
Publication Date |
0000-00-00 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
50 |
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:4193 |
Serial |
2685 |
Permanent link to this record |
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|
|
Author |
Gijbels, R.; Bogaerts, A. |
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Title |
Recent trends in solids mass spectrometry: GDMS and other methods |
Type |
A1 Journal article |
|
Year |
1997 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
Fresen J Anal Chem |
|
Volume |
359 |
Issue |
|
Pages |
326-330 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Berlin |
Editor |
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Language |
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Wos |
A1997YC02800004 |
Publication Date |
2002-08-25 |
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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 |
0937-0633;1432-1130; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
5 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:19607 |
Serial |
2841 |
Permanent link to this record |
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|
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
The rotational partition function of the symmetric top and the effect of K doubling thereon |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
187 |
Issue |
|
Pages |
375-386 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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|
Address |
|
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
A1991GX46000006 |
Publication Date |
0000-00-00 |
|
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
6 |
Open Access |
|
|
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 # |
|
Call Number |
UA @ lucian @ c:irua:713 |
Serial |
2931 |
Permanent link to this record |
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Author |
Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K. |
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Title |
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
|
Volume |
131 |
Issue |
7 |
Pages |
1238 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2). |
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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 |
000307274300003 |
Publication Date |
2012-07-07 |
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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 |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.89 |
Times cited |
5 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.89; 2012 IF: 2.233 |
|
Call Number |
UA @ lucian @ c:irua:101139 |
Serial |
2935 |
Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Self-limiting oxidation in small-diameter Si nanowires |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
|
Volume |
24 |
Issue |
11 |
Pages |
2141-2147 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation 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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000305092600021 |
Publication Date |
2012-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
|
Call Number |
UA @ lucian @ c:irua:99079 |
Serial |
2976 |
Permanent link to this record |
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Author |
Lindner, H.; Murtazin, A.; Groh, S.; Niemax, K.; Bogaerts, A. |
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Title |
Simulation and experimental studies on plasma temperature, flow velocity, and injector diameter effects for an inductively coupled plasma |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
Volume |
83 |
Issue |
24 |
Pages |
9260-9266 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
An inductively coupled plasma (ICP) is analyzed by means of experiments and numerical simulation. Important plasma properties are analyzed, namely, the effective temperature inside the central channel and the mean flow velocity inside the plasma. Furthermore, the effect of torches with different injector diameters is studied by the model. The temperature inside the central channel is determined from the end-on collected line-to-background ratio in dependence of the injector gas flow rates. Within the limits of 3% deviation, the results of the simulation and the experiments are in good agreement in the range of flow rates relevant for the analysis of relatively large droplets, i.e., 50 μm. The deviation increases for higher gas flow rates but stays below 6% for all flow rates studied. The velocity of the gas inside the coil region was determined by side-on analyte emission measurements with single monodisperse droplet introduction and by the analysis of the injector gas path lines in the simulation. In the downstream region significantly higher velocities were found than in the upstream region in both the simulation and the experiment. The quantitative values show good agreement in the downstream region. In the upstream region, deviations were found in the absolute values which can be attributed to the flow conditions in that region and because the methods used for velocity determination are not fully consistent. Eddy structures are found in the simulated flow lines. These affect strongly the way taken by the path lines of the injector gas and they can explain the very long analytical signals found in the experiments at low flow rates. Simulations were performed for different injector diameters in order to find conditions where good analyte transport and optimum signals can be expected. The results clearly show the existence of a transition flow rate which marks the lower limit for effective analyte transport conditions through the plasma. A rule-of-thumb equation was extracted from the results from which the transition flow rate can be estimated for different injector diameters and different injector gas compositions. |
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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 |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000297946900013 |
Publication Date |
2011-07-29 |
|
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.32 |
Times cited |
34 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 6.32; 2011 IF: 5.856 |
|
Call Number |
UA @ lucian @ c:irua:94001 |
Serial |
3009 |
Permanent link to this record |
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Author |
Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F. |
|
Title |
Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
Volume |
115 |
Issue |
33 |
Pages |
16619-16624 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000294077000047 |
Publication Date |
2011-06-24 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
46 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
|
Call Number |
UA @ lucian @ c:irua:91715 |
Serial |
3024 |
Permanent link to this record |
|
|
|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J. |
|
Title |
Structure and infrared spectroscopy of the C11 molecule |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
187 |
Issue |
|
Pages |
367-386 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
A1991GX46000005 |
Publication Date |
2002-07-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
|
Notes |
|
Approved |
|
|
Call Number |
UA @ lucian @ c:irua:718 |
Serial |
3281 |
Permanent link to this record |
|
|
|
|
Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
Title |
The structure, energetics, and harmonic vibrations of B3N |
Type |
A1 Journal article |
|
Year |
1993 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
201 |
Issue |
|
Pages |
54-58 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
A1993KF37900010 |
Publication Date |
2002-07-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
Call Number |
UA @ lucian @ c:irua:6145 |
Serial |
3302 |
Permanent link to this record |
|
|
|
|
Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
|
Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
232 |
Issue |
|
Pages |
289-294 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
A1995QC33700018 |
Publication Date |
2002-07-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
|
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
Permanent link to this record |
|
|
|
|
Author |
Baguer, N.; Neyts, E.; van Gils, S.; Bogaerts, A. |
|
Title |
Study of atmospheric MOCVD of TiO2 thin films by means of computational fluid dynamics simulations |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
|
Volume |
14 |
Issue |
11/12 |
Pages |
339-346 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
This paper presents the computational study of the metal-organic (MO) CVD of titanium dioxide (TiO2) films grown using titanium tetraisopropoxide (TTIP) as a precursor and nitrogen as a carrier gas. The TiO2 films are deposited under atmospheric pressure. The effects of the precursor concentration, the substrate temperature, and the hydrolysis reaction on the deposition process are investigated. It is found that hydrolysis of the TTIP decreases the onset temperature of the gas-phase thermal decomposition, and that the deposition rate increases with the precursor concentration and with the decrease of substrate temperature. Concerning the mechanism responsible for the film growth, the model shows that at the lowest precursor concentration, the direct adsorption of the precursor is dominant, while at higher precursor concentrations, the monomer deposition becomes more important. |
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Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
Language |
|
Wos |
000262215800003 |
Publication Date |
2008-12-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.333 |
Times cited |
14 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.333; 2008 IF: 1.483 |
|
Call Number |
UA @ lucian @ c:irua:71905 |
Serial |
3325 |
Permanent link to this record |
|
|
|
|
Author |
Veldeman, E.; Van 't dack, L.; Gijbels, R.; Pentcheva, E. |
|
Title |
Sulfur species and associated trace elements in south-west Bulgarian thermal waters |
Type |
A1 Journal article |
|
Year |
1991 |
Publication |
Applied geochemistry |
Abbreviated Journal |
Appl Geochem |
|
Volume |
6 |
Issue |
|
Pages |
49-62 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
A1991EU47000004 |
Publication Date |
0000-00-00 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0883-2927 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.268 |
Times cited |
7 |
Open Access |
|
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
Call Number |
UA @ lucian @ c:irua:706 |
Serial |
3348 |
Permanent link to this record |
|
|
|
|
Author |
Martens, T.; Mihailova, D.; van Dijk, J.; Bogaerts, A. |
|
Title |
Theoretical characterization of an atmospheric pressure glow discharge used for analytical spectrometry |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
Volume |
81 |
Issue |
21 |
Pages |
9096-9108 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
We have investigated the plasma processes in an atmospheric pressure glow discharge (APGD) in He used for analytical spectrometry by means of fluid and Monte Carlo (MC) simulations. Typical results include the potential and electric field distributions in the plasma, the density profiles of the various plasma species throughout the discharge, the mean electron energy, as well as the rates of the various collision processes in the plasma, and the relative importance of the different production and loss rates for the various species. The similarities and differences with low-pressure glow discharges are discussed. The main differences are a very small cathode dark space region and a large positive column as well as the dominant role of molecular ions. Some characteristic features of the APGD, such as the occurrence of the different spatial zones in the discharge, are illustrated, with links to experimental observations. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000276191900062 |
Publication Date |
2009-10-08 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.32 |
Times cited |
15 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 6.32; 2009 IF: 5.214 |
|
Call Number |
UA @ lucian @ c:irua:79554 |
Serial |
3604 |
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Gijbels, R. |
|
Title |
Three-dimensional modeling of a direct current glow discharge in argon: is it better than one-dimensional modeling? |
Type |
A1 Journal article |
|
Year |
1997 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
Fresen J Anal Chem |
|
Volume |
359 |
Issue |
|
Pages |
331-337 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
Language |
|
Wos |
A1997YC02800005 |
Publication Date |
2002-08-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0937-0633;1432-1130; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
9 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:19608 |
Serial |
3654 |
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Gijbels, R. |
|
Title |
Two-dimensional model of a direct current glow discharge : description of the argon metastable atoms, sputtered atoms and ions |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
Volume |
68 |
Issue |
15 |
Pages |
2676-2685 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
A two-dimensional model is presented that describes the behavior of argon metastable atoms, copper atoms, and copper ions in an argon direct. current glow discharge, in the standard cell of the VG9000 glow discharge mass spectrometer for analyzing flat samples. The model is combined with a previously developed model for the electrons, argon ions, and atoms in the same cell to obtain an overall picture of the glow discharge, The results of the present model comprise the number densities of the described plasma species, the relative contributions of different production and loss processes for the argon metastable atoms, the thermalization profile of the sputtered copper atoms, the relative importance of the different ionization mechanisms for the copper atoms, the ionization degree of copper, the copper ion-to-argon ion density ratio, and the relative roles of copper ions, argon ions, and atoms in the sputtering process. All these quantities are calculated for a range of voltages and pressures, Moreover, since the sticking coefficient of copper atoms on solid surfaces is not well-known in the literature, the influence of this parameter on the results is briefly discussed. |
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Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
A1996VA00300042 |
Publication Date |
2002-07-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.636 |
Times cited |
57 |
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:16242 |
Serial |
3775 |
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Gijbels, R.; Goedheer, W.J. |
|
Title |
Two-dimensional model of a direct current glow discharge: description of the electrons, argon ions and fast argon atoms |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
|
Volume |
68 |
Issue |
14 |
Pages |
2296-2303 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
A1996UY08700002 |
Publication Date |
2002-07-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0003-2700;1520-6882; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.636 |
Times cited |
70 |
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:16241 |
Serial |
3776 |
Permanent link to this record |
|
|
|
|
Author |
Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. |
|
Title |
Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
|
Volume |
14 |
Issue |
13 |
Pages |
2939-2946 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
Language |
|
Wos |
000324316000014 |
Publication Date |
2013-07-15 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1439-4235; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.075 |
Times cited |
9 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.075; 2013 IF: 3.360 |
|
Call Number |
UA @ lucian @ c:irua:112278 |
Serial |
3923 |
Permanent link to this record |
|
|
|
|
Author |
Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A. |
|
Title |
Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
|
Volume |
7 |
Issue |
7 |
Pages |
489-498 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated. |
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Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000366826900058 |
Publication Date |
2015-10-16 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
8.668 |
Times cited |
106 |
Open Access |
|
|
Notes |
The authors acknowledge nancial support from the Fund for Scientic Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. |
Approved |
Most recent IF: 8.668 |
|
Call Number |
c:irua:131058 |
Serial |
3986 |
Permanent link to this record |
|
|
|
|
Author |
Bal, K.M.; Neyts, E.C. |
|
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 |
|
Volume |
11 |
Issue |
11 |
Pages |
4545-4554 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
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. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000362921700004 |
Publication Date |
2015-09-02 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1549-9618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
5.245 |
Times cited |
41 |
Open Access |
|
|
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 |
Permanent link to this record |
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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 |
|
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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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 |
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 |
Permanent link to this record |
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Author |
Neyts, E.C. |
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Title |
Plasma-Surface Interactions in Plasma Catalysis |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
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Volume |
36 |
Issue |
36 |
Pages |
185-212 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes. |
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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 |
000370720800011 |
Publication Date |
2015-10-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.355 |
Times cited |
66 |
Open Access |
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Notes |
The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. |
Approved |
Most recent IF: 2.355 |
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Call Number |
c:irua:130742 |
Serial |
4004 |
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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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 |
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 |
Permanent link to this record |
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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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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 |
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 |
Permanent link to this record |