Molecular dynamics for reactions of heterogeneous catalysis

A.P.J. Jansen

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

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).
Original languageEnglish
Title of host publicationFundamental 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]
EditorsH.H. Brongersma, R.A. Santen, van
Place of PublicationNew York
PublisherPlenum Press
Pages133-144
ISBN (Print)0-306-44002-4
DOIs
Publication statusPublished - 1991
Eventconference; 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 199014 Sep 1990

Publication series

NameNATO ASI Series, Series B: Physics
Volume265
ISSN (Print)0258-1221

Conference

Conferenceconference; 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
Period3/09/9014/09/90
OtherNATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14

Fingerprint

Thermal energy
Catalysis
Reaction rates
Molecular dynamics
Desorption
Chemical activation
Statistics
Boundary conditions

Cite this

Jansen, A. P. J. (1991). Molecular dynamics for reactions of heterogeneous catalysis. In H. H. Brongersma, & R. A. Santen, van (Eds.), 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] (pp. 133-144). (NATO ASI Series, Series B: Physics; Vol. 265). New York: Plenum Press. https://doi.org/10.1007/978-1-4684-5964-7_12
Jansen, A.P.J. / Molecular dynamics for reactions of heterogeneous catalysis. 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]. editor / H.H. Brongersma ; R.A. Santen, van. New York : Plenum Press, 1991. pp. 133-144 (NATO ASI Series, Series B: Physics).
@inproceedings{e34758a2808b4dc69a78674aeb2afb9e,
title = "Molecular dynamics for reactions of heterogeneous catalysis",
abstract = "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).",
author = "A.P.J. Jansen",
year = "1991",
doi = "10.1007/978-1-4684-5964-7_12",
language = "English",
isbn = "0-306-44002-4",
series = "NATO ASI Series, Series B: Physics",
publisher = "Plenum Press",
pages = "133--144",
editor = "H.H. Brongersma and {Santen, van}, R.A.",
booktitle = "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]",
address = "United States",

}

Jansen, APJ 1991, Molecular dynamics for reactions of heterogeneous catalysis. in HH Brongersma & RA Santen, van (eds), 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]. NATO ASI Series, Series B: Physics, vol. 265, Plenum Press, New York, pp. 133-144, 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, 3/09/90. https://doi.org/10.1007/978-1-4684-5964-7_12

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 proceedingConference contributionAcademicpeer-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 -

Jansen APJ. Molecular dynamics for reactions of heterogeneous catalysis. In Brongersma HH, Santen, van RA, editors, 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]. New York: Plenum Press. 1991. p. 133-144. (NATO ASI Series, Series B: Physics). https://doi.org/10.1007/978-1-4684-5964-7_12