RISM integral equation study of local solvation behavior of naphthalene in supercritical carbon dioxide

Kenichiro Koga, Hideki Tanaka, Xiao C Zeng

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We applied the extended RISM integral equation theory to investigate the local solvation behavior of a naphthalene solute in a supercritical carbon dioxide solvent. A ten-site model potential for naphthalene (by Sediawan, Gupta, and Mclaughlin) and a three-site potential for carbon dioxide (by Murthy, Singer, and McDonald) were used to elucidate local orientation of the carbon dioxide solvent molecules around the solute. Important physical effects of the quadrupole of carbon dioxide as well as molecular geometry of naphthalene are, therefore, taken into account. To gain insight into preferential orientation of carbon dioxide around a naphthalene molecule in a supercritical carbon dioxide solvent, we used a novel supermolecule approach by which potential of mean force surfaces of a carbon dioxide-naphthalene pair were calculated. Effects of molecular shape of solute and solute-solvent attractive interactions on solute partial molar volume were examined.

Original languageEnglish (US)
Pages (from-to)16711-16719
Number of pages9
JournalJournal of Physical Chemistry
Volume100
Issue number41
DOIs
StatePublished - Oct 10 1996

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Solvation
Naphthalene
naphthalene
Carbon Dioxide
Integral equations
solvation
integral equations
carbon dioxide
Carbon dioxide
solutes
Molecules
Density (specific gravity)
molecules
quadrupoles
Geometry
geometry

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

RISM integral equation study of local solvation behavior of naphthalene in supercritical carbon dioxide. / Koga, Kenichiro; Tanaka, Hideki; Zeng, Xiao C.

In: Journal of Physical Chemistry, Vol. 100, No. 41, 10.10.1996, p. 16711-16719.

Research output: Contribution to journalArticle

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