Singh, Ram Chandra ; Ram, Jokhan ; Singh, Yashwant (1996) Thermodynamically self-consistent integral-equation theory for pair-correlation functions of a molecular fluid Physical Review E - Statistical, Nonlinear and Soft Matter Physics, 54 (1). pp. 977-980. ISSN 1539-3755
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Official URL: http://pre.aps.org/abstract/PRE/v54/i1/p977_1
Related URL: http://dx.doi.org/10.1103/PhysRevE.54.977
Abstract
We propose a "mixed" integral equation for the pair correlation function of molecular fluids which interpolates between the hypernetted-chain and Percus-Yevick approximations. Thermodynamic consistency between the virial and compressibility equation of state is achieved by varying a single parameter in a suitably chosen mixing function. The integral equation proposed here generalizes the suggestion by Rogers and Young [Phys. Rev. A 30, 999 (1984)] to an angle-dependent pair potential. When compared to available computer simulation data, the equation is found to yield excellent results for both the thermodynamic properties and the pair-correlation functions.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Physical Society. |
| ID Code: | 47971 |
| Deposited On: | 12 Jul 2011 11:53 |
| Last Modified: | 12 Jul 2011 11:53 |
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