Integral equation and Monte Carlo simulation studies of clusters in infinitely dilute supercritical solutions

H. Tanaka, J. W. Shen, K. Nakanishi, X. C. Zeng

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We present a systematic study of both the size and attractive interaction strength effects on solvent clustering in infinitely dilute supercritical solutions. Both integral equation and computer simulation methods are brought to bear. We argue that monitoring the net local solvent density change due to the presence of the solute as well as residual solute chemical potential offers a predictive way of identifying clustering or declustering in infinitely dilute supercritical solutions. Phase diagram-like figures can be obtained, wherein the 'phase boundaries' divide the solvent enrichment (or effective attraction) from the solvent depletion (or effective repulsion) region. In conjunction with the corresponding states analyses these diagrams can provide a useful semiquantitative means of predicting the nature of solvation in many supercritical fluid systems.

Original languageEnglish (US)
Pages (from-to)168-172
Number of pages5
JournalChemical Physics Letters
Volume239
Issue number1-3
DOIs
StatePublished - Jun 9 1995

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Integral equations
integral equations
solutes
simulation
Supercritical fluids
supercritical fluids
Chemical potential
Solvation
Phase boundaries
bears
Phase diagrams
attraction
solvation
depletion
computerized simulation
diagrams
phase diagrams
Monte Carlo simulation
Monitoring
Computer simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Integral equation and Monte Carlo simulation studies of clusters in infinitely dilute supercritical solutions. / Tanaka, H.; Shen, J. W.; Nakanishi, K.; Zeng, X. C.

In: Chemical Physics Letters, Vol. 239, No. 1-3, 09.06.1995, p. 168-172.

Research output: Contribution to journalArticle

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