Molecular correlation function integrals for condensed systems with solid-liquid-liquid equilibria

Jan Rotrekl*, Jens Abildskov, John O’Connell

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Fluctuation Solution Theory (FST) is an exact statistical mechanical formulation for solution thermodynamic properties and their derivatives via integrals of direct correlation functions (DCFI) and total correlation functions (TCFI). This work tabulates DCFIs and TCFIs for a series of strongly nonideal systems involving condensed-phase equilibria (LLE, SLE and SLLE) over wide ranges of temperature, pressure, and composition. The values obtained can be used for FST modeling of such systems as well as to test the accuracy of other models such as equations of state.
Original languageEnglish
Article number365
JournalJournal of Molecular Liquids
Volume365
Number of pages13
ISSN0167-7322
DOIs
Publication statusPublished - 2022

Keywords

  • Fluctuation solution theory
  • Molecular correlation function integrals
  • Condensed-phase equilibria

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