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Conflict of Interest: In relation to this article, we declare that there is no conflict of interest.

Publication history: Received November 1, 2003
Accepted January 6, 2004

This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Molecular Dynamics Studies of Two Hard-Disk Particles in a Rectangular Box I. Thermodynamic Properties and Position Autocorrelation Functions

Soong-Hyuck Suh^† Jae-Wook Lee¹ Hee Moon² James M. D. MacElroy³

Department of Chemical Engineering, Keimyung University, Daegu 704-701, Korea ¹Department of Chemical Engineering, Seonam University, Namwon 590-711, Korea ²Faculty of Applied Chemistry, Chonnam National University, Gwangju 500-757, Korea ³Centre for Synthesis and Chemical Biology, the Conway Institute of Biomolecular and Biomedical Research,Department of Chemical Engineering, University College Dublin, Belfield, Dublin 4, Ireland

shsuh@kmu.ac.kr

Korean Journal of Chemical Engineering, March 2004, 21(2), 504-510(7)
https://doi.org/10.1007/BF02705441

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Abstract

Molecular dynamics simulations have been carried out for the simple few-body systems of two hard-disk particles confined within a 2-dimensional rectangular box. Wall pressures, the collision frequencies, density profiles, two-particle probability distributions, and position autocorrelation functions were computed to examine the thermodynamic, structural and time-dependent properties of such systems. Excellent agreement was found between simulation results and theoretical predictions recently proposed by Munakata and Hu. Detailed dynamic effects are also discussed to describe configurational particle trajectories including fast/slow relaxation processes observed in the position autocorrelation functions.

Keywords

Molecular Dynamics Simulations Finite Few-Body Systems Thermodynamic Properties Position Autocorrelation Functions

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