Molecular dynamics for reactions of heterogeneous catalysis

A.P.J. Jansen

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

Samenvatting

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).
Originele taal-2Engels
TitelFundamental 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]
RedacteurenH.H. Brongersma, R.A. Santen, van
Plaats van productieNew York
UitgeverijPlenum Press
Pagina's133-144
ISBN van geprinte versie0-306-44002-4
DOI's
StatusGepubliceerd - 1991
Evenementconference; 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 -
Duur: 3 sep 199014 sep 1990

Publicatie series

NaamNATO ASI Series, Series B: Physics
Volume265
ISSN van geprinte versie0258-1221

Congres

Congresconference; 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
Periode3/09/9014/09/90
AnderNATO Advanced Study Institute on Fundamental Aspects of Heterogeneous Catalysis Studied by Particle Beams ; (Alicante) : 1990.09.03-14

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  • Citeer dit

    Jansen, A. P. J. (1991). Molecular dynamics for reactions of heterogeneous catalysis. In H. H. Brongersma, & R. A. Santen, van (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] (blz. 133-144). (NATO ASI Series, Series B: Physics; Vol. 265). Plenum Press. https://doi.org/10.1007/978-1-4684-5964-7_12