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A LONG-RANGED ELECTROSTATIC INTERACTION IN COMPUTER SIMULATIONS
Korean Journal of Chemical Engineering, July 1992, 9(3), 135-143(9), 10.1007/BF02705130
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Abstract
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.
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Brush SG, Sahlin HL, Teller E, J. Chem. Phys., 45, 2102 (1966)
Adams DJ, Adams EM, Hills GJ, Mol. Phys., 38, 387 (1979)
Ewald PP, Annu. Phys. Leipzig., 64, 253 (1921)
DeLeeuw SW, Perram JW, Smith ER, Proc. R. Soc. London A, 373, 27 (1980)
Adams DJ, Dubey GS, J. Comput. Phys., 72, 156 (1987)
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Heyes DM, Chem. Phys., 69, 155 (1982)
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Sangster MJL, Dixon M, Adv. Phys., 25, 247 (1976)
Valleau JP, Cohen K, J. Chem. Phys., 72, 5935 (1980)
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VanMegen W, Snook IK, Mol. Phys., 39, 1043 (1980)
Rogde SA, Hafskjold B, Mol. Phys., 48, 1241 (1983)
Krogh-Moe J, Ostvold T, Forland T, Acta Chem. Scand., 23, 2421 (1969)
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Adams DJ, J. Chem. Phys., 78, 2585 (1983)
Adams DJ, Chem. Phys. Lett., 62, 329 (1979)
Easteal AJ, Woolf LA, Jolly DL, Physica, 127A, 344 (1984)
