Abstract
| Original language | English |
|---|---|
| Title of host publication | Fundamental aspects of heterogeneous catalysis studied by particle beams : [proceedings of a NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams, Alicante, Spain] |
| Editors | H.H. Brongersma, R.A. Santen, van |
| Place of Publication | New York |
| Publisher | Plenum Press |
| Pages | 133-144 |
| ISBN (Print) | 0-306-44002-4 |
| DOIs | |
| Publication status | Published - 1991 |
| Event | conference; NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14; 1990-09-03; 1990-09-14 - Duration: 3 Sep 1990 → 14 Sep 1990 |
Publication series
| Name | NATO ASI Series, Series B: Physics |
|---|---|
| Volume | 265 |
| ISSN (Print) | 0258-1221 |
Conference
| Conference | conference; NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14; 1990-09-03; 1990-09-14 |
|---|---|
| Period | 3/09/90 → 14/09/90 |
| Other | NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14 |
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Molecular dynamics for reactions of heterogeneous catalysis. / Jansen, A.P.J.
Fundamental aspects of heterogeneous catalysis studied by particle beams : [proceedings of a NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams, Alicante, Spain]. ed. / H.H. Brongersma; R.A. Santen, van. New York : Plenum Press, 1991. p. 133-144 (NATO ASI Series, Series B: Physics; Vol. 265).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review
TY - GEN
T1 - Molecular dynamics for reactions of heterogeneous catalysis
AU - Jansen, A.P.J.
PY - 1991
Y1 - 1991
N2 - An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method. Two new methods are presented with which it is possible to compute reaction rates and reaction mechanisms in spite of activation barriers that are much higher than thermal energies, and results are shown for Xe desorption from Pd(100).
AB - An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method. Two new methods are presented with which it is possible to compute reaction rates and reaction mechanisms in spite of activation barriers that are much higher than thermal energies, and results are shown for Xe desorption from Pd(100).
U2 - 10.1007/978-1-4684-5964-7_12
DO - 10.1007/978-1-4684-5964-7_12
M3 - Conference contribution
SN - 0-306-44002-4
T3 - NATO ASI Series, Series B: Physics
SP - 133
EP - 144
BT - Fundamental aspects of heterogeneous catalysis studied by particle beams : [proceedings of a NATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams, Alicante, Spain]
A2 - Brongersma, H.H.
A2 - Santen, van, R.A.
PB - Plenum Press
CY - New York
ER -