Monte carlo simulation of solubilities of naphthalene in supercritical carbon dioxide

Yoshio Iwai; Yoshio Koga; Yoshiaki Hata; Hirohisa Uchida; Yasuhiko Arai

doi:10.1016/0378-3812(94)02664-M

Monte carlo simulation of solubilities of naphthalene in supercritical carbon dioxide

Yoshio Iwai, Yoshio Koga, Yoshiaki Hata, Hirohisa Uchida, Yasuhiko Arai

Molecular and Biochemical Systems Engineering

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

The test particle method proposed by Widom was applied to calculate the solubilities of naphthalene in supercritical carbon dioxide at 308.15 and 328.15 K. The Lennard-Jones (12-6) potential was used as the intermolecular potential. The solubilities of naphthalene in supercritical carbon dioxide have been calculated quantitatively by introducing two binary interaction parameters k₁₂ and l₁₂ between unlike molecules. The binary interaction parameter K₁₂ is used to calculate the energy parameter ε₁₂, while l₁₂ is used to calculate the size parameter σ₁₂. The calculated results by the Monte Carlo simulation show in good agreement with the experimental data.

Original language	English
Pages (from-to)	403-412
Number of pages	10
Journal	Fluid Phase Equilibria
Volume	104
Issue number	C
DOIs	https://doi.org/10.1016/0378-3812(94)02664-M
Publication status	Published - Mar 1 1995

All Science Journal Classification (ASJC) codes

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

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title = "Monte carlo simulation of solubilities of naphthalene in supercritical carbon dioxide",

abstract = "The test particle method proposed by Widom was applied to calculate the solubilities of naphthalene in supercritical carbon dioxide at 308.15 and 328.15 K. The Lennard-Jones (12-6) potential was used as the intermolecular potential. The solubilities of naphthalene in supercritical carbon dioxide have been calculated quantitatively by introducing two binary interaction parameters k12 and l12 between unlike molecules. The binary interaction parameter K12 is used to calculate the energy parameter ε12, while l12 is used to calculate the size parameter σ12. The calculated results by the Monte Carlo simulation show in good agreement with the experimental data.",

author = "Yoshio Iwai and Yoshio Koga and Yoshiaki Hata and Hirohisa Uchida and Yasuhiko Arai",

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T1 - Monte carlo simulation of solubilities of naphthalene in supercritical carbon dioxide

AU - Iwai, Yoshio

AU - Koga, Yoshio

AU - Hata, Yoshiaki

AU - Uchida, Hirohisa

AU - Arai, Yasuhiko

PY - 1995/3/1

Y1 - 1995/3/1

N2 - The test particle method proposed by Widom was applied to calculate the solubilities of naphthalene in supercritical carbon dioxide at 308.15 and 328.15 K. The Lennard-Jones (12-6) potential was used as the intermolecular potential. The solubilities of naphthalene in supercritical carbon dioxide have been calculated quantitatively by introducing two binary interaction parameters k12 and l12 between unlike molecules. The binary interaction parameter K12 is used to calculate the energy parameter ε12, while l12 is used to calculate the size parameter σ12. The calculated results by the Monte Carlo simulation show in good agreement with the experimental data.

AB - The test particle method proposed by Widom was applied to calculate the solubilities of naphthalene in supercritical carbon dioxide at 308.15 and 328.15 K. The Lennard-Jones (12-6) potential was used as the intermolecular potential. The solubilities of naphthalene in supercritical carbon dioxide have been calculated quantitatively by introducing two binary interaction parameters k12 and l12 between unlike molecules. The binary interaction parameter K12 is used to calculate the energy parameter ε12, while l12 is used to calculate the size parameter σ12. The calculated results by the Monte Carlo simulation show in good agreement with the experimental data.

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