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

Hidenori Higashi, Tsuyoshi Oda, Yoshio Iwai, Yasuhiko Arai

研究成果: Contribution to journalArticle査読

4 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)55-60
ページ数6
ジャーナルFluid Phase Equilibria
219
1
DOI
出版ステータス出版済み - 5 10 2004

All Science Journal Classification (ASJC) codes

  • 化学工学(全般)
  • 物理学および天文学(全般)
  • 物理化学および理論化学

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