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Twenty‐one new theoretically based cubic equations of state for athermal hard‐sphere chain pure fluids and mixtures
Author(s) -
Gow Arthur S.,
Kelly Robert B.
Publication year - 2015
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.14757
Subject(s) - virial coefficient , thermodynamics , equation of state , metastability , hard spheres , atomic packing factor , chain (unit) , compressibility factor , cubic function , binary number , chemistry , virial theorem , isotropy , radial distribution function , statistical physics , molecular dynamics , physics , crystallography , mathematics , mathematical analysis , computational chemistry , organic chemistry , arithmetic , quantum mechanics , astronomy , galaxy
Eight new hard‐sphere equations of state (EOS's) were obtained from molecular simulation data for the pair correlation function g HS (σ) vs. packing fraction η and combined with three theoretical schemes to obtain 21 new cubic EOS's for athermal hard‐sphere chains (AHSC's). The eight new hard‐sphere EOS models successfully reproduced isotropic fluid compressibility factor Z HS and g HS (σ) vs. η simulation data and predicted metastable liquid Z HS vs. η and virial coefficients up through B 10 . Moreover, calculated Z vs. η and reduced second‐virial coefficient vs. chain length m were compared with molecular simulation data for chains up to m = 201 for a set of representative (eight of twenty‐one) chain equations. Z vs. η for three AHSC binary mixtures was also successfully predicted. The results indicate that the new cubic EOS's give a satisfactory representation of simulation data for chain fluids and can be used to develop theoretically based cubic EOS's for “real” fluids including attractive effects. © 2015 American Institute of Chemical Engineers AIChE J, 61: 1677–1690, 2015