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

0560893 - ÚCHP 2023 RIV NL eng J - Journal Article
Rotrekl, Jan - Abildskov, J. - O’Connell, P.
Molecular correlation function integrals for condensed systems with solid-liquid-liquid equilibria.
Journal of Molecular Liquids. Roč. 365, NOV 1 (2022), č. článku 120184. ISSN 0167-7322. E-ISSN 1873-3166
Institutional support: RVO:67985858
Keywords : fluctuation solution theory * molecular correlation function integrals * condensed-phase equilibria
OECD category: Physical chemistry
Impact factor: 6, year: 2022
Method of publishing: Open access with time embargo

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.
Permanent Link: https://hdl.handle.net/11104/0333672