The free energy and pressure of a fluid, as given by perturbation theory, involve integrals of the hard sphere correlation functions and their density derivatives. In most applications a straightforward procedure would be to obtain these integrals, possibly numerically, using the formulae and computer codes for the hard sphere correlation functions, given previously [Mol. Phys., 2007, 106, 2; C...

Using the Lennard-Jones (12-6) potential, a new equation of state is obtained that can predict properties of both gases and liquids relatively well. This equation of state is given as (Z-a)V2=(A/V2)-B, where Z is the compressibility factor, A and B are constants, and a is an adjustable parameter that depends on the temperature, volume and the nature of the fluid, and i...

A hybrid Monte Carlo molecular dynamics technique is developed that gives equations of motion for an isothermal system. Test results for a Lennard-Jones fluid are shown to be in good agreement with the known equation of state. The physical interpretation of the procedure and the extension to isothermal–isobaric systems is also discussed. © 2002 American Institute of Physics. @DOI: 10.1063/1.147...

We treat various common fluid models, like the inverse-power, Asakura-Oosawa, and Lennard-Jones potentials, within the soft fundamental measure theory (SFMT). We show that this recently proposed density-functional approach is able to predict the pair correlations in the fluid phase reliably compared to computer simulations. Explicit expressions for certain quantities of SFMT are given, namely, ...