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Simple equation of state for hard‐sphere chains
Author(s) -
Sadus Richard J.
Publication year - 1999
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.690451118
Subject(s) - compressibility factor , hard spheres , equation of state , chain (unit) , simple (philosophy) , statistical physics , mathematics , physics , thermodynamics , quantum mechanics , philosophy , epistemology
A simplified thermodynamic perturbation theory‐dimer framework is used to derive an equation of state for hard‐sphere chains. The accuracy of the equation is tested against simulation data for hard‐sphere chains containing up to 201 hard‐sphere segments. A comparison is also presented with the results of other more sophisticated hard‐sphere chain equations of state. The equation reproduces the compressibility factor of hard‐sphere chains obtained from molecular simulation with a reasonable degree of accuracy. The equation can potentially form the theoretical backbone of an equation of state for real chainlike molecules. From a practical perspective, it has the advantage of being considerably simpler than alternative hard‐sphere chain equations.