| |
Records |
|
Author |
Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. |
| |
Title |
Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
| |
Volume |
492 |
Issue |
|
Pages |
152006 |
| |
Keywords  |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
| |
Abstract |
To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
|
Publication Date |
2024-05-09 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
|
| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
|
| |
Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
| |
Call Number |
PLASMANT @ plasmant @ |
Serial |
9132 |
| Permanent link to this record |
| |
|
| |
|
Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
| |
Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
| |
Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
| |
Abstract |
Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
|
Publication Date |
2024-05-30 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
|
| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
| |
Notes |
H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
| |
Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
| Permanent link to this record |
| |
|
| |
|
Author |
Gorbanev, Y.; Fedirchyk, I.; Bogaerts, A. |
| |
Title |
Plasma catalysis in ammonia production and decomposition: Use it, or lose it? |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Current Opinion in Green and Sustainable Chemistry |
Abbreviated Journal |
Current Opinion in Green and Sustainable Chemistry |
| |
Volume |
47 |
Issue |
|
Pages |
100916 |
| |
Keywords |
A1 Journal Article; Plasma Nitrogen fixation Ammonia Plasma catalysis Production and decomposition; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
| |
Abstract |
The combination of plasma with catalysis for the synthesis and decomposition of NH3 is an attractive route to the production of carbon-neutral fertiliser and energy carriers and its conversion into H2. Recent years have seen fast developments in the field of plasma-catalytic NH3 life cycle. This work summarises the most recent advances in plasma-catalytic and related NH3-focussed processes, identifies some of the most important discoveries, and addresses plausible strategies for future developments in plasma-based NH3 technology. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
|
Publication Date |
2024-03-29 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2452-2236 |
ISBN |
|
Additional Links |
|
| |
Impact Factor |
9.3 |
Times cited |
|
Open Access |
|
| |
Notes |
The work was supported by the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant G0G2322N) funded by the European Union-NextGe- nerationEU, the HyPACT project funded by the Belgian Energy Transition Fund, and the MSCA4Ukraine project 1233629 funded by the European Union. |
Approved |
Most recent IF: 9.3; 2024 IF: NA |
| |
Call Number |
PLASMANT @ plasmant @ |
Serial |
9117 |
| Permanent link to this record |
| |
|
| |
|
Author |
Gregory, C.L.; Nullens, H.A.; Gijbels, R.H.; van Espen, P.J.; Geuens, I.; de Keyzer, R. |
| |
Title |
Automated particle analysis of populations of silver halide microcrystals by electron probe microanalysis under cryogenic conditions |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
70 |
Issue |
|
Pages |
2551-2559 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000074584700047 |
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 |
6.32 |
Times cited |
12 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 1998 IF: 4.580 |
| |
Call Number |
UA @ lucian @ c:irua:21308 |
Serial |
210 |
| Permanent link to this record |
| |
|
| |
|
Author |
Verlinden, G.; Janssens, G.; Gijbels, R.; van Espen, P.; Geuens, I. |
| |
Title |
Three-dimensional chemical characterization of complex silver halide microcrystals by scanning ion microprobe mass analysis |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
69 |
Issue |
|
Pages |
3773-3779 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
A1997XV71200019 |
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 |
6.32 |
Times cited |
6 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 1997 IF: 4.743 |
| |
Call Number |
UA @ lucian @ c:irua:16959 |
Serial |
3647 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bosch, B.; Leleu, M.; Oustrière, P.; Sarcia, C.; Sureau, J.F.; Blommaert, W.; Gijbels, R.; Sadurski, A.; Vandelannoote, R.; Van Grieken, R.; Van 'T Dack, L.; |
| |
Title |
Hydrogeochemistry in the zinclead mining district of Les Malines (Gard, France) |
Type |
A1 Journal article |
| |
Year |
1986 |
Publication |
Chemical geology |
Abbreviated Journal |
Chem Geol |
| |
Volume |
55 |
Issue |
1/2 |
Pages |
31-44 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Sensitive multi-element analysis techniques together with major-element and isotopic analyses were applied to spring, mine and surface waters in the vicinity of an important known zinclead deposit in a carbonate environment, in the Les Malines area (Gard, France). Both the dissolved and suspended phases were investigated, and concretions and sediments were also considered in some cases. This methodological test shows that the ore body leaves various clear fingerprints, such as the Zn, As, Sb, Pb and U levels in the dissolved phase, the sulfate increment and the δ 34S. Some of the elements in solution are controlled by slightly soluble compounds, e.g. Zn by smithsonite and hydrozincite, Ba by barite, and Pb by hydrocerussite. Mapping the saturation indices for these elements appears useful for displaying the hydrogeochemical anomaly. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
A1986C743300003 |
Publication Date |
2003-08-06 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0009-2541; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.524 |
Times cited |
3 |
Open Access |
|
| |
Notes |
|
Approved |
CRYSTALLOGRAPHY 19/26 Q3 # PHYSICS, CONDENSED MATTER 53/67 Q4 # |
| |
Call Number |
UA @ lucian @ c:irua:111481 |
Serial |
1537 |
| Permanent link to this record |
| |
|
| |
|
Author |
Vandelannoote, R.; Blommaert, W.; Sadurski, A.; Van 'T Dack, L.; Gijbels, R.; Van Grieken, R.; Bosch, B.; Leleu, M.; Rochon, J.; Sarcia, C.; Sureau, J.F.; |
| |
Title |
Trace-elemental anomalies in surface water near a small lead-zinc mineralization at Menez-Albot (Brittany, France) |
Type |
A1 Journal article |
| |
Year |
1984 |
Publication |
Journal of geochemical exploration |
Abbreviated Journal |
J Geochem Explor |
| |
Volume |
20 |
Issue |
1 |
Pages |
33-46 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| |
Abstract |
Sensitive multi-element analysis techniques were applied to water samples collected in the vicinity of a small Zn-Pb-Cu sulfide mineralization in the region of Menez-Albot (Finistère, France). The variation of the trace-element content along a local stream shows the presence of the mineralization, mainly through a simultaneous positive anomaly in solution for a group of about 10 elements (e.g. Ni, Cu, Zn, As, Sb) which are connected with this type of mineralization. The anomaly decreases steeply due to the influx of swamp water rich in Fe, Mn and organic matter. The precipitation barrier is reflected in the stream sediment composition. Contamination from fertilizers was observed in some samples. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
A1984SF42900004 |
Publication Date |
2003-08-07 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0375-6742; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.747 |
Times cited |
4 |
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:111449 |
Serial |
3695 |
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
| |
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| |
Volume |
222 |
Issue |
|
Pages |
517-523 |
| |
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 |
A1994NN02600016 |
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 |
14 |
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
| |
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| |
Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
A1994PE00500008 |
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 |
46 |
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| |
Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| |
Volume |
94 |
Issue |
|
Pages |
3753-3761 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| |
Language |
|
Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
| Permanent link to this record |
| |
|
| |
|
Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
| |
Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| |
Volume |
95 |
Issue |
|
Pages |
6530-6534 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record |
| |
Impact Factor |
2.952 |
Times cited |
|
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
| Permanent link to this record |
| |
|
| |
|
Author |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
| |
Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
| |
Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| |
Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
| |
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 |
28 |
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
| Permanent link to this record |
| |
|
| |
|
Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
| |
Title |
An electric field tunable energy band gap at silicene/(0001) ZnS interfaces |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
15 |
Issue |
11 |
Pages |
3702-3705 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| |
Language |
|
Wos |
000315165100002 |
Publication Date |
2013-01-29 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.123 |
Times cited |
74 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
| |
Call Number |
UA @ lucian @ c:irua:107702 |
Serial |
94 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
85 |
Issue |
2 |
Pages |
670-704 |
| |
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 |
000313668400013 |
Publication Date |
2012-11-07 |
| |
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 |
29 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2013 IF: 5.825 |
| |
Call Number |
UA @ lucian @ c:irua:104719 |
Serial |
190 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
80 |
Issue |
12 |
Pages |
4317-4347 |
| |
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 |
000256763400006 |
Publication Date |
2008-05-08 |
| |
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 |
53 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2008 IF: 5.712 |
| |
Call Number |
UA @ lucian @ c:irua:69437 |
Serial |
191 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
78 |
Issue |
12 |
Pages |
3917-3945 |
| |
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 |
000238252600007 |
Publication Date |
2006-06-10 |
| |
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 |
112 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2006 IF: 5.646 |
| |
Call Number |
UA @ lucian @ c:irua:60058 |
Serial |
192 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
76 |
Issue |
12 |
Pages |
3313-3336 |
| |
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 |
000222011100006 |
Publication Date |
2004-06-14 |
| |
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 |
32 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2004 IF: 5.450 |
| |
Call Number |
UA @ lucian @ c:irua:46258 |
Serial |
193 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
| |
Title |
Atomic spectroscopy |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
74 |
Issue |
12 |
Pages |
2691-2712 |
| |
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 |
000176253700006 |
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 |
6.32 |
Times cited |
18 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2002 IF: 5.094 |
| |
Call Number |
UA @ lucian @ c:irua:40192 |
Serial |
194 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C. |
| |
Title |
Atomic spectroscopy: a review |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
82 |
Issue |
12 |
Pages |
4653-4681 |
| |
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 |
000278616100001 |
Publication Date |
2010-05-13 |
| |
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 |
65 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.32; 2010 IF: 5.874 |
| |
Call Number |
UA @ lucian @ c:irua:82675 |
Serial |
195 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
| |
Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
| |
Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
000275751900020 |
Publication Date |
2010-02-15 |
| |
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 |
1.815 |
Times cited |
20 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
| |
Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
| Permanent link to this record |
| |
|
| |
|
Author |
Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. |
| |
Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? |
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 |
50 |
Pages |
24839-24848 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000297947700050 |
Publication Date |
2011-11-16 |
| |
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 |
36 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
| |
Call Number |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
| Permanent link to this record |
| |
|
| |
|
Author |
Aerts, R.; Somers, W.; Bogaerts, A. |
| |
Title |
Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
| |
Volume |
8 |
Issue |
8 |
Pages |
702-716 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| |
Language |
|
Wos |
000349954400019 |
Publication Date |
2015-01-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1864-5631; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
7.226 |
Times cited |
131 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 7.226; 2015 IF: 7.657 |
| |
Call Number |
c:irua:123930 |
Serial |
279 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
| |
Title |
Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
| |
Volume |
133 |
Issue |
43 |
Pages |
17225-17231 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000297380900026 |
Publication Date |
2011-10-06 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
13.858 |
Times cited |
116 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 13.858; 2011 IF: 9.907 |
| |
Call Number |
UA @ lucian @ c:irua:92043 |
Serial |
309 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Bogaerts, A. |
| |
Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
| |
Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
| |
Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
| Permanent link to this record |
| |
|
| |
|
Author |
Martens, T.; Bogaerts, A.; Brok, W.; van Dijk, J. |
| |
Title |
Computer simulations of a dielectric barrier discharge used for analytical spectrometry |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
| |
Volume |
388 |
Issue |
8 |
Pages |
1583-1594 |
| |
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 |
000248373300005 |
Publication Date |
2007-04-18 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1618-2642;1618-2650; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.431 |
Times cited |
28 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.431; 2007 IF: 2.867 |
| |
Call Number |
UA @ lucian @ c:irua:65036 |
Serial |
466 |
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
| |
Title |
A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
Journal of computational chemistry |
Abbreviated Journal |
J Comput Chem |
| |
Volume |
12 |
Issue |
|
Pages |
52-70 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
Wiley |
Place of Publication |
New York, N.Y. |
Editor |
|
| |
Language |
|
Wos |
A1991EQ52200006 |
Publication Date |
0000-00-00 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0192-8651; 1096-987x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.589 |
Times cited |
76 |
Open Access |
|
| |
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
| |
Call Number |
UA @ lucian @ c:irua:712 |
Serial |
541 |
| Permanent link to this record |
| |
|
| |
|
Author |
Robben, J.; Dufour, D.; Gijbels, R. |
| |
Title |
Design and development of a new program for data processing of mass spectra acquired by means of a high-resolution double-focusing glow-discharge mass spectrometer |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
Fresen J Anal Chem |
| |
Volume |
370 |
Issue |
|
Pages |
663-670 |
| |
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 |
000170115200033 |
Publication Date |
2002-10-06 |
| |
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 |
2 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ lucian @ c:irua:37252 |
Serial |
657 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. |
| |
Title |
Establishing uniform acceptance in force biased Monte Carlo simulations |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
| |
Volume |
8 |
Issue |
6 |
Pages |
1865-1869 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000305092400002 |
Publication Date |
2012-05-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1549-9618;1549-9626; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.245 |
Times cited |
20 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 5.245; 2012 IF: 5.389 |
| |
Call Number |
UA @ lucian @ c:irua:99090 |
Serial |
1082 |
| Permanent link to this record |
| |
|
| |
|
Author |
de Witte, H.; de Gendt, S.; Douglas, M.; Conard, T.; Kenis, K.; Mertens, P.W.; Vandervorst, W.; Gijbels, R. |
| |
Title |
Evaluation of time-of-flight secondary ion mass spectrometry for metal contamination monitoring on wafer surfaces |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Journal of the electrochemical society |
Abbreviated Journal |
J Electrochem Soc |
| |
Volume |
147 |
Issue |
5 |
Pages |
13-17 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| |
Language |
|
Wos |
000087075200052 |
Publication Date |
2002-07-28 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0013-4651; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.259 |
Times cited |
14 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.259; 2000 IF: 2.293 |
| |
Call Number |
UA @ lucian @ c:irua:34073 |
Serial |
1089 |
| Permanent link to this record |
| |
|
| |
|
Author |
Balazs, L.; Gijbels, R.; Vertes, A. |
| |
Title |
Expansion of laser-generated plumes near the plasma ignition threshold |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
| |
Volume |
63 |
Issue |
|
Pages |
314-320 |
| |
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 |
A1991EX23500005 |
Publication Date |
0000-00-00 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0003-2700 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.636 |
Times cited |
71 |
Open Access |
|
| |
Notes |
|
Approved |
no |
| |
Call Number |
UA @ lucian @ c:irua:704 |
Serial |
1134 |
| Permanent link to this record |
