Direct Calculation of Excess Free Energy of the Dense Lennard-jones Fluid
نویسنده
چکیده
The calculation of free energy from computer simulation is of current interest [1-3]. Two major issues have arisen: the search for an adequate representation of the intermolecular energy (i.e. choice of potential form and its parameters) and the choice of the numerical technique that gives reliable result with the minimum computational effort. It is important to stress that the two issues are essentially independent of each other. The aim of this paper is to deal with the second issue only, using the Lennard-Jones fluid near its triple point as a model system. Since representation of the non-bonded interactions in most potentials include a Lennard-Jones term, the results of the study should be relevant to most other systems. Furthermore, the excess free energy at selected states has already been determined by different workers using different numerical techniques to a precision of 1% or better.
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