Discontinuous Molecular Dynamics Simulation of Hydrogen-Bonding Systems

Jin xing Liu; Thomas L. Bowman; J. Richard Elliott

doi:10.1021/ie00028a025

Discontinuous Molecular Dynamics Simulation of Hydrogen-Bonding Systems

Jin xing Liu
, Thomas L. Bowman
, J. Richard Elliott^*

^*Corresponding author for this work

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

19 Scopus citations

Abstract

An efficient discontinuous molecular dynamics simulation algorithm is developed to simulate hydrogen-bonding systems. The efficiency of CPU time in the order of N log₂ N is stressed by comparisons to several other methods and algorithms. To evaluate this algorithm, special attention is given to the simulation of thermodynamic and transport properties as well as oligomer distribution of the hydrogen-bonding water system by use of DMD-1B and -4B site models. The results are compared to the results of Monte Carlo simulations and Wertheim's first-order theory. The overall agreement is satisfactory within a standard deviation.

Original language	English
Pages (from-to)	957-964
Number of pages	8
Journal	Industrial and Engineering Chemistry Research
Volume	33
Issue number	4
DOIs	https://doi.org/10.1021/ie00028a025
State	Published - 1 Apr 1994
Externally published	Yes

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

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10.1021/ie00028a025

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abstract = "An efficient discontinuous molecular dynamics simulation algorithm is developed to simulate hydrogen-bonding systems. The efficiency of CPU time in the order of N log2 N is stressed by comparisons to several other methods and algorithms. To evaluate this algorithm, special attention is given to the simulation of thermodynamic and transport properties as well as oligomer distribution of the hydrogen-bonding water system by use of DMD-1B and -4B site models. The results are compared to the results of Monte Carlo simulations and Wertheim's first-order theory. The overall agreement is satisfactory within a standard deviation.",

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AU - Liu, Jin xing

AU - Bowman, Thomas L.

AU - Elliott, J. Richard

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Y1 - 1994/4/1

N2 - An efficient discontinuous molecular dynamics simulation algorithm is developed to simulate hydrogen-bonding systems. The efficiency of CPU time in the order of N log2 N is stressed by comparisons to several other methods and algorithms. To evaluate this algorithm, special attention is given to the simulation of thermodynamic and transport properties as well as oligomer distribution of the hydrogen-bonding water system by use of DMD-1B and -4B site models. The results are compared to the results of Monte Carlo simulations and Wertheim's first-order theory. The overall agreement is satisfactory within a standard deviation.

AB - An efficient discontinuous molecular dynamics simulation algorithm is developed to simulate hydrogen-bonding systems. The efficiency of CPU time in the order of N log2 N is stressed by comparisons to several other methods and algorithms. To evaluate this algorithm, special attention is given to the simulation of thermodynamic and transport properties as well as oligomer distribution of the hydrogen-bonding water system by use of DMD-1B and -4B site models. The results are compared to the results of Monte Carlo simulations and Wertheim's first-order theory. The overall agreement is satisfactory within a standard deviation.

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DO - 10.1021/ie00028a025

M3 - Article

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JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

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Discontinuous Molecular Dynamics Simulation of Hydrogen-Bonding Systems

Abstract

ASJC Scopus subject areas

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