title: Perturbed-chain equation of state for the solid phase.
abstract: A perturbed chain equation of state for the solid phase has been derived. Although the equation is general with respect to intermolecular potential, we incorporate the Lennard-Jones potential in this work in order to compare results from the model with available Monte Carlo simulation data. Two forms of the radial distribution function for the hard-sphere solid chain reference state are used in the model. First, a theoretically rigorous approach is taken by using a correlation of actual solid-phase Monte Carlo hard-sphere chain data for the radial distribution function. This results in good agreement with the Monte Carlo data only at high density. Second, a simple extended-density approximation was used for the radial distribution function. This second approach was found to work well across the entire density range including the vicinity of the solid-fluid equilibrium.
authors.affiliation: Department of Chemical and Biochemical Engineering, Rutgers University, Piscataway, New Jersey 08854, USA. cochrant@comcast.net
authors.forename: T W
authors.initials: TW
authors.lastname: Cochran
authors.forename: Y C
authors.initials: YC
authors.lastname: Chiew
mesh_terms: D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D045424:Complex Mixtures; D003198:Computer Simulation; D015233:Models, Statistical; D008962:Models, Theoretical; D009010:Monte Carlo Method; D012996:Solutions; D013816:Thermodynamics
chemical_list: D045424:Complex Mixtures; D012996:Solutions