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

Soong-Hyuck Suh; Jae-Wook Lee; Hee Moon; James M. D. MacElroy

Korean Journal of Chemical Engineering, Vol.21, No.2, 504-510, March, 2004

Soong-Hyuck Suh^†, Jae-Wook Lee¹, Hee Moon², and 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

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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

[References]

Alder BJ, Wainwright TE, J. Chem. Phys., 31, 459 (1959)
Alder BJ, Hoover WG, Wainwright TE, Phys. Rev. Lett., 11, 241 (1963)
Allen MP, Tildesley DJ, "Computer Simulation of Liquids," Clarendon Press, Oxford (1987)
Allen MP, Tildesley DJ, "Computer Simulation in Chemical Physics," Kluwer Academic Publishers (1993)
Awazu A, Phys. Rev. E, 63, 032102 (2001)
Dellago C, Posch HA, Physica A, 230, 364 (1996)
Kegel WK, Reiss H, Lekkerkerker HNW, Phys. Rev. Lett., 83, 5298 (1999)
Kim SC, Suh SH, Mol. Phys., 99, 81 (2001)
Lee HT, Rhee HK, Korean J. Chem. Eng., 19(4), 574 (2002)
MacElroy JMD, Suh SH, Mol. Phys., 60, 475 (1987)
MacElroy JMD, Suh SH, Microporous Mesoporous Mater., 48, 195 (2001)
MacElroy JMD, Pozhar LA, Suh SH, Colloids Surf. A: Physicochem. Eng. Asp., 187, 493 (2001)
Munakata T, Hu G, Phys. Rev. E, 65, 066104 (2002)
Murthy CS, Singer K, J. Phys. Chem., 91, 21 (1987)
Nemeth ZT, Lowen H, J. Phys.: Condens. Matter, 10, 6189 (1998)
Oh HS, Kang KK, Kim MH, Rhee HK, Korean J. Chem. Eng., 18(1), 113 (2001)
Park SH, Lee JH, Rhee HK, Korean J. Chem. Eng., 17(2), 198 (2000)
Roco MC, Williams RS, Alivisatos P, "Nanotechnology Research Directions," Kluwer Academic Publishers (2000)
Roco MC, Williams RS, Alivisatos P, http://itri.loyola.edu/nano/IWGN.Research.Directions/
Suh SH, MacElroy JMD, Mol. Phys., 58, 445 (1986)
Suh SH, Heo NH, Nicholson D, J. Chem. Eng. Jpn., 31(4), 644 (1998)
Suh YW, Rhee HK, Korean J. Chem. Eng., 20(1), 65 (2003)

[Related Articles]

[1] Alder BJ, Wainwright TE, J. Chem. Phys., 31, 459 (1959)

[2] Alder BJ, Hoover WG, Wainwright TE, Phys. Rev. Lett., 11, 241 (1963)

[3] Allen MP, Tildesley DJ, "Computer Simulation of Liquids," Clarendon Press, Oxford (1987)

[4] Allen MP, Tildesley DJ, "Computer Simulation in Chemical Physics," Kluwer Academic Publishers (1993)

[5] Awazu A, Phys. Rev. E, 63, 032102 (2001)

[6] Dellago C, Posch HA, Physica A, 230, 364 (1996)

[7] Kegel WK, Reiss H, Lekkerkerker HNW, Phys. Rev. Lett., 83, 5298 (1999)

[8] Kim SC, Suh SH, Mol. Phys., 99, 81 (2001)

[9] Lee HT, Rhee HK, Korean J. Chem. Eng., 19(4), 574 (2002)

[10] MacElroy JMD, Suh SH, Mol. Phys., 60, 475 (1987)

[11] MacElroy JMD, Suh SH, Microporous Mesoporous Mater., 48, 195 (2001)

[12] MacElroy JMD, Pozhar LA, Suh SH, Colloids Surf. A: Physicochem. Eng. Asp., 187, 493 (2001)

[13] Munakata T, Hu G, Phys. Rev. E, 65, 066104 (2002)

[14] Murthy CS, Singer K, J. Phys. Chem., 91, 21 (1987)

[15] Nemeth ZT, Lowen H, J. Phys.: Condens. Matter, 10, 6189 (1998)

[16] Oh HS, Kang KK, Kim MH, Rhee HK, Korean J. Chem. Eng., 18(1), 113 (2001)

[17] Park SH, Lee JH, Rhee HK, Korean J. Chem. Eng., 17(2), 198 (2000)

[18] Roco MC, Williams RS, Alivisatos P, "Nanotechnology Research Directions," Kluwer Academic Publishers (2000)

[19] Roco MC, Williams RS, Alivisatos P, http://itri.loyola.edu/nano/IWGN.Research.Directions/

[20] Suh SH, MacElroy JMD, Mol. Phys., 58, 445 (1986)

[21] Suh SH, Heo NH, Nicholson D, J. Chem. Eng. Jpn., 31(4), 644 (1998)

[22] Suh YW, Rhee HK, Korean J. Chem. Eng., 20(1), 65 (2003)