Molecular dynamics for reactions of heterogeneous catalysis

A.P.J. Jansen

doi:10.1007/978-1-4684-5964-7_12

Molecular dynamics for reactions of heterogeneous catalysis

A.P.J. Jansen

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-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 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	https://doi.org/10.1007/978-1-4684-5964-7_12
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

Access to Document

10.1007/978-1-4684-5964-7_12

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). 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).

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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",

note = "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 ; Conference date: 03-09-1990 Through 14-09-1990",

}

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 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

T2 - 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

Y2 - 3 September 1990 through 14 September 1990

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

Molecular dynamics for reactions of heterogeneous catalysis

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