A new boundary condition for computer simulations of interfacial systems

Ka Yiu Wong; B. Montgomery Pettitt

doi:10.1016/S0009-2614(00)00760-0

A new boundary condition for computer simulations of interfacial systems

Ka Yiu Wong, B. Montgomery Pettitt

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.

Original language	English (US)
Pages (from-to)	193-198
Number of pages	6
Journal	Chemical Physics Letters
Volume	326
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)00760-0
State	Published - Aug 18 2000
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)00760-0

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title = "A new boundary condition for computer simulations of interfacial systems",

abstract = "A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.",

author = "Wong, {Ka Yiu} and Pettitt, {B. Montgomery}",

note = "Funding Information: We gratefully acknowledge the National Institutes of Health, Texas Coordinating Board and the Robert A. Welch Foundation for the financial support of this work and the High Performance Computing Center at the University of Houston for computer time on the IBM SP2. We further thank Prof. J.M. Friedman and Prof. G.C. Lynch for valuable discussions. ",

year = "2000",

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doi = "10.1016/S0009-2614(00)00760-0",

language = "English (US)",

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T1 - A new boundary condition for computer simulations of interfacial systems

AU - Wong, Ka Yiu

AU - Pettitt, B. Montgomery

N1 - Funding Information: We gratefully acknowledge the National Institutes of Health, Texas Coordinating Board and the Robert A. Welch Foundation for the financial support of this work and the High Performance Computing Center at the University of Houston for computer time on the IBM SP2. We further thank Prof. J.M. Friedman and Prof. G.C. Lynch for valuable discussions.

PY - 2000/8/18

Y1 - 2000/8/18

N2 - A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.

AB - A new boundary condition for computer simulations of interfacial systems is presented. The simulation box used in this boundary condition is the asymmetric unit of space group Pb, and it contains only one interface. Compared to the simulation box using common periodic boundary conditions which contains two interfaces, the number of particles in the simulation is reduced by half. This boundary condition was tested against common periodic boundary conditions in molecular dynamic simulations of liquid water interacting with hydroxylated silica surfaces. It yielded results essentially identical to periodic boundary condition and consumed less CPU time for comparable statistics.

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DO - 10.1016/S0009-2614(00)00760-0

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SP - 193

EP - 198

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

A new boundary condition for computer simulations of interfacial systems

Abstract

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