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• W2003233437 abstract "Radial and triplet correlation functions of the reference hard sphere system are determined at several solid densities by canonical Monte Carlo (MC) simulations. These customized data are used to extend the second order thermodynamic perturbation theory (TPT) to the solid phase of flexible hard chain systems. In order to test the accuracy of the TPT equation of state (EOS) for hard chains, MC simulations are carried out for systems of chain length 4 to 15. Several simulations are performed in the isobaric-isothermal ensemble to obtain the high-density EOS of hard chains in the fluid and solid phases. To determine solid-fluid equilibrium (SFE), Helmholtz free energies of solid crystals at a reference density are determined in a series of canonical MC simulations. As the chain length increases, asymptotic behaviors are observed in the coexistence pressure and densities of fluid and solid phases. It is found that the accuracy of TPT for EOS and SFE in systems of hard chains greatly improves by extending it to second order." @default.
• W2003233437 created "2016-06-24" @default.
• W2003233437 creator A5028002085 @default.
• W2003233437 creator A5052932825 @default.
• W2003233437 date "2013-01-10" @default.
• W2003233437 modified "2023-09-23" @default.
• W2003233437 title "The equation of state of flexible chains of tangent hard spheres at high-density region from simulation and thermodynamic perturbation theory" @default.
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• W2003233437 doi "https://doi.org/10.1063/1.4774025" @default.
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