Calculation of self-diffusion and tracer diffusion coefficients near the critical point of carbon dioxide using molecular dynamics simulation

Hidenori Higashi, Yoshio Iwai, Yasuhiko Arai

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

An NVT ensemble single-site model molecular dynamics simulation using a leapfrog algorithm with a constraint method for constant temperature has been applied to calculate the self-diffusion coefficients for pure carbon dioxide and the tracer diffusion coefficients for the carbon dioxide + naphthalene system at 308.2 K in the pressure range from 7 to 20 MPa. The simulation results of the self-diffusion and tracer diffusion coefficients are compared with the experimental data. The calculated tracer diffusion coefficients of carbon dioxide for the carbon dioxide + naphthalene system are slightly smaller than the self-diffusion coefficients for pure carbon dioxide at the same pressures near the critical point of carbon dioxide. However, the anomalous decrease of diffusion coefficients observed in the experimental data for mixture systems is not shown in the present simulation results.

Original languageEnglish
Pages (from-to)4567-4570
Number of pages4
JournalIndustrial and Engineering Chemistry Research
Volume39
Issue number12
DOIs
Publication statusPublished - Jan 1 2000

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Carbon Dioxide
Molecular dynamics
Carbon dioxide
Computer simulation
Naphthalene

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

Cite this

Calculation of self-diffusion and tracer diffusion coefficients near the critical point of carbon dioxide using molecular dynamics simulation. / Higashi, Hidenori; Iwai, Yoshio; Arai, Yasuhiko.

In: Industrial and Engineering Chemistry Research, Vol. 39, No. 12, 01.01.2000, p. 4567-4570.

Research output: Contribution to journalArticle

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