A LONG-RANGED ELECTROSTATIC INTERACTION IN COMPUTER SIMULATIONS

Suh SH; Ha K; Kim JS; Park CY; Heo NH

Korean Journal of Chemical Engineering, Vol.9, No.3, 135-143, July, 1992

Molecular dynamics simulations for the primitive model systems of 1-1 and 2-2 electrolyte solutions were carried out to investigate the influence of system size and long-ranged potentials. Both the nearest image convention and the Ewald summation method were employed to handle the effective electrostatic interactions. For the thermodynamic and structural properties of such systems, the resulting calculations obtained from both tow methods do not show any measurable indicate lower self-diffusion coefficients compared with those given by the Ewald method. In this case, the time-dependent dynamic properties are shown to be sensitive to the treatment of long-ranged Coulombic interactions.

[References]

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[1] Barker JA, Henderson D, Rev. Mod. Phys., 48, 587 (1976)

[2] Hansen JP, McDonald IR, "Theory of Simple Liquids," 2nd ed., Academic Press, New York (1986)

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

[4] Valleau JP, Whittington SG, Chap. 4 in "Statistical Mechanics A. Modern Theoretical Chemistry," Berne, B.J. ed., Plenum, New York (1977)

[5] Levesque D, Weis JJ, Hansen JP, Chap. 2 in "Topics in Current Physics Vol. 36. Applications of the Monte Carlo Method in Statistical Physics," Binder, K. ed., Springer, Berlin (1984)

[6] Brush SG, Sahlin HL, Teller E, J. Chem. Phys., 45, 2102 (1966)

[7] Adams DJ, Adams EM, Hills GJ, Mol. Phys., 38, 387 (1979)

[8] Ewald PP, Annu. Phys. Leipzig., 64, 253 (1921)

[9] DeLeeuw SW, Perram JW, Smith ER, Proc. R. Soc. London A, 373, 27 (1980)

[10] Adams DJ, Dubey GS, J. Comput. Phys., 72, 156 (1987)

[11] Outhwaite CW, Chap. 3 in "Specialist Periodical Reports Vol. 2, Statistical Mechanics," Singer, K. ed., The Chemical Society, London (1975)

[12] Heyes DM, Chem. Phys., 69, 155 (1982)

[13] Suh SH, Mier-y-Teran L, White HS, Davis HT, Chem. Phys., 142, 203 (1990)

[14] Sangster MJL, Dixon M, Adv. Phys., 25, 247 (1976)

[15] Valleau JP, Cohen K, J. Chem. Phys., 72, 5935 (1980)

[16] Valleau JP, Cohen K, Card DN, J. Chem. Phys., 72, 5942 (1980)

[17] VanMegen W, Snook IK, Mol. Phys., 39, 1043 (1980)

[18] Rogde SA, Hafskjold B, Mol. Phys., 48, 1241 (1983)

[19] Krogh-Moe J, Ostvold T, Forland T, Acta Chem. Scand., 23, 2421 (1969)

[20] Evjen HM, Phys. Rev., 39, 675 (1932)

[21] Woodcock LV, Singer K, Trans. Faraday Soc., 67, 12 (1971)

[22] Rogde SA, Hafskjold B, Acta Chem. Scand. A, 35, 263 (1981)

[23] Rasaiah JC, J. Chem. Phys., 56, 3071 (1972)

[24] Adams DJ, J. Chem. Phys., 78, 2585 (1983)

[25] Adams DJ, Chem. Phys. Lett., 62, 329 (1979)

[26] Easteal AJ, Woolf LA, Jolly DL, Physica, 127A, 344 (1984)