Estimation of solvent diffusion coefficients using molecular dynamics simulations

Molecular Simulation

Volumn 11, Issue 2-4, 1993, Pages 243-250

  Bareman, James P ^a   Reid, Robert I ^a   Hrymak, Andrew N ^b   Kavassalis, Tom A ^a  

^a XEROX RESEARCH CENTRE OF CANADA   (Canada)

^b MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION IN LIQUIDS; DYNAMICS; POLYMERIZATION; SOLVENTS; TOLUENE;

CHAPMAN ENSKOG; DIFFUSION COEFFICIENT; MOLECULAR DYNAMICS; TETRAHYDROFURAN;

COMPUTER SIMULATION;

EID: 0027805607     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927029308022511     Document Type: Article

References (9)

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3. F. Miiller-Plathe, S.C. Rogers and W.F. van Gunsteren, “Diffusion Coefficients of Penetrant Gases in Polyisobutylene Can Be Calculated Correctly by Molecular Dynamics Simulations”, Macromolecules, 25, 6722 (1992).
4. S.L. Mayo, B.D. Olafson and W.A. Goddard, III, “DREIDING: A Generic Force Field for Molecular Simulations”, J. Phys. Chem., 94, 8897 (1990).
5. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford University Press, Oxford, 1987, pp. 78-82.
6. ibid., pp. 84-90.
7. D.J. Evans and B.L. Holian, “The Nosé-Hoover Thermostat”, J. Chem. Phys., 83, 4069 (1985).
8. D.A. McQuarrie, Statistical Mechanics, Harper & Row, New York, 1976, pp. 426-451.
9. H.M. Schaink and C. Hoheisel, “Molecular-dynamics Study of the Velocity-Autocorrelation Function and the Self-diffusion Coefficient in Multicomponent Mixtures”, Phys. Rev. A, 45, 8559 (1992).