MOLECULAR-DYNAMICS SIMULATION OF DIFFUSION-COEFFICIENTS OF NAPHTHALENE AND 2-NAPHTHOL IN SUPERCRITICAL CARBON-DIOXIDE

Authors
IWAI Y HIGASHI H UCHIDA H ARAI Y
Citation
Y. Iwai et al., MOLECULAR-DYNAMICS SIMULATION OF DIFFUSION-COEFFICIENTS OF NAPHTHALENE AND 2-NAPHTHOL IN SUPERCRITICAL CARBON-DIOXIDE, Fluid phase equilibria, 127(1-2), 1997, pp. 251-261
Citations number
23
Categorie Soggetti
Engineering, Chemical","Chemistry Physical
Journal title
Fluid phase equilibria → ACNP
ISSN journal
03783812
Volume
127
Issue
1-2
Year of publication
1997
Pages
251 - 261
Database
ISI
SICI code
0378-3812(1997)127:1-2<251:MSODON>2.0.ZU;2-V
Abstract
NVT ensemble molecular dynamics simulation has been applied to calcula te the diffusion coefficients of naphthalene and 2-naphthol in supercr itical carbon dioxide in the pressure range from 8 to 40 MPa under inf inite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results sho wed good agreement with the experimental values, by using the intermol ecular interaction parameters between unlike molecules which were dete rmined by Monte Carlo simulation to give good representation for the s olubilities of naphthalene and 2-naphthol in supercritical carbon diox ide.