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

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