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Investigation of the Phase Equilibria and Interfacial Properties for Non‐polar Fluids
Author(s) -
Dong Fu,
Yi Zhao
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200590386
Subject(s) - chemistry , polar , thermodynamics , phase diagram , density functional theory , phase (matter) , statistical physics , chemical physics , computational chemistry , organic chemistry , physics , quantum mechanics
Abstract A self‐consistent density‐functional theory (DFT) was applied to investigate the phase behavior and interfacial properties of non‐polar fluids. For the bulk phases, the theory was reduced to the statistical associating fluid theory (SAFT) that provides accurate descriptions of vapor‐liquid phase diagrams below the critical region. The phase diagrams in the critical region were corrected by the renormalization group theory (RGT). The density profile in the surface was obtained by minimizing the grand potential. With the same set of molecular parameters, both the phase equilibria and the interfacial properties of non‐polar fluids were investigated satisfactorily.