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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)55-60
Number of pages6
JournalFluid Phase Equilibria
Volume219
Issue number1
DOIs
Publication statusPublished - May 10 2004

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Carbon Dioxide
Molecular dynamics
carbon dioxide
Carbon dioxide
solutes
diffusion coefficient
molecular dynamics
Computer simulation
simulation
tracers

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Calculation of diffusion coefficients for carbon dioxide + solute system near the critical conditions by non-equilibrium molecular dynamics simulation. / Higashi, Hidenori; Oda, Tsuyoshi; Iwai, Yoshio; Arai, Yasuhiko.

In: Fluid Phase Equilibria, Vol. 219, No. 1, 10.05.2004, p. 55-60.

Research output: Contribution to journalArticle

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