TY - JOUR

T1 - Calculation of diffusion coefficients for carbon dioxide + solute system near the critical conditions by non-equilibrium molecular dynamics simulation

AU - Higashi, Hidenori

AU - Oda, Tsuyoshi

AU - Iwai, Yoshio

AU - Arai, Yasuhiko

N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2004/5/10

Y1 - 2004/5/10

N2 - A non-equilibrium molecular dynamics simulation was adopted to calculate the diffusion coefficients for a pseudo-binary system of carbon dioxide and for a carbon dioxide + solute system at 308.2 and 318.2K. The calculated results were compared with the self- and tracer diffusion coefficients calculated by an equilibrium molecular dynamics simulation. The simulated results for the pseudo-binary system of carbon dioxide by the non-equilibrium molecular dynamics simulation are in good agreement with the results of self diffusion coefficients for pure carbon dioxide by the equilibrium molecular dynamics simulation. The simulated results of mutual diffusion coefficients for the carbon dioxide + solute system by the non-equilibrium molecular dynamics simulation are slightly lower than the results of the tracer diffusion coefficients by the equilibrium molecular dynamics simulation. The anomalous behavior of diffusion coefficients near the critical concentration was represented by the results of the non-equilibrium molecular dynamics simulation.

AB - A non-equilibrium molecular dynamics simulation was adopted to calculate the diffusion coefficients for a pseudo-binary system of carbon dioxide and for a carbon dioxide + solute system at 308.2 and 318.2K. The calculated results were compared with the self- and tracer diffusion coefficients calculated by an equilibrium molecular dynamics simulation. The simulated results for the pseudo-binary system of carbon dioxide by the non-equilibrium molecular dynamics simulation are in good agreement with the results of self diffusion coefficients for pure carbon dioxide by the equilibrium molecular dynamics simulation. The simulated results of mutual diffusion coefficients for the carbon dioxide + solute system by the non-equilibrium molecular dynamics simulation are slightly lower than the results of the tracer diffusion coefficients by the equilibrium molecular dynamics simulation. The anomalous behavior of diffusion coefficients near the critical concentration was represented by the results of the non-equilibrium molecular dynamics simulation.

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U2 - 10.1016/j.fluid.2004.01.014

DO - 10.1016/j.fluid.2004.01.014

M3 - Article

AN - SCOPUS:1942476102

VL - 219

SP - 55

EP - 60

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1

ER -