Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

Yoshio Iwai; Hidenori Higashi; Hirohisa Uchida; Yasuhiko Arai

doi:10.1016/s0378-3812(96)03139-1

Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

Yoshio Iwai, Hidenori Higashi, Hirohisa Uchida, Yasuhiko Arai

Molecular and Biochemical Systems Engineering

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

55 Citations (Scopus)

Abstract

NVT ensemble molecular dynamics simulation has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under infinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide.

Original language	English
Pages (from-to)	251-261
Number of pages	11
Journal	Fluid Phase Equilibria
Volume	127
Issue number	1-2
DOIs	https://doi.org/10.1016/s0378-3812(96)03139-1
Publication status	Published - Jan 15 1997

All Science Journal Classification (ASJC) codes

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

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10.1016/s0378-3812(96)03139-1

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title = "Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide",

abstract = "NVT ensemble molecular dynamics simulation has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under infinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide.",

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AU - Iwai, Yoshio

AU - Higashi, Hidenori

AU - Uchida, Hirohisa

AU - Arai, Yasuhiko

PY - 1997/1/15

Y1 - 1997/1/15

N2 - NVT ensemble molecular dynamics simulation has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under infinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide.

AB - NVT ensemble molecular dynamics simulation has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under infinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide.

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Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide

Abstract

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