Solutions of the reference-hypernetted-chain equation with minimized free energy
TLDR
In this article, the authors used the Rosenfeld-Ashcroft procedure of modeling the bridge function in the reference hypernetted-chain integral equation with its hard-sphere values, and choose the sphere diameter so that the free energy of the system is minimized.Abstract:
We use the Rosenfeld-Ashcroft procedure of modeling the bridge function in the reference---hypernetted-chain integral equation with its hard-sphere values, and choose the sphere diameter so that the free energy of the system is minimized. The resulting integral equation is solved for both the long-range Coulomb potential and the short-range Lennard-Jones potential. The results are in excellent agreement with Monte Carlo data for the thermodynamics and structure of both systems. The method provides an entirely first-principles approach to the theory of the structure and thermodynamics of simple classical liquids.read more
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An Integral Equation To Describe the Solvation of Polar Molecules in Liquid Water
Dmitrii Beglov,Benoît Roux +1 more
TL;DR: In this paper, the authors developed and implemented a statistical mechanical integral equation theory to describe the hydration structure of complex molecules, which is an extension of the reference interaction site model (RISM) in three dimensions, yields the average density from the solvent interactions sites at all points around a molecular solute of arbitrary shape.
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A rapidly convergent method of solving the OZ equation
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Integral equation theory description of phase equilibria in classical fluids
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An equation of state for liquid iron and implications for the Earth's core
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