Related papers: Calculation of the entropy for hard-sphere from in…
A new closed virial equation of state of hard-sphere fluids is proposed which reproduces the calculated or estimated values of the first sixteen virial coefficients at the same time as giving very good accuracy when compared with computer…
The coupling-parameter method, whereby an extra particle is progressively coupled to the rest of the particles, is applied to the sticky-hard-sphere fluid to obtain its equation of state in the so-called chemical-potential route ($\mu$…
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
A simple recipe to derive the compressibility factor of a multicomponent mixture of d-dimensional additive hard spheres in terms of that of the one-component system is proposed. The recipe is based (i) on an exact condition that has to be…
We perform extensive Monte Carlo simulations of binary hard-sphere mixtures (with diameter ratios of 5 and 10), to determine the entropic force between (1) a macrosphere and a hard wall, and (2) a pair of macrospheres. The microsphere…
We explore the use of the method of Maximum Entropy (ME) as a technique to generate approximations. In a first use of the ME method the "exact" canonical probability distribution of a fluid is approximated by that of a fluid of hard…
The equation of state for five-dimensional hard hyperspheres arising as a weighted average of the Percus-Yevick compressibility (3/5) and virial (2/5) equations of state is considered. This Carnahan-Starling-like equation turns out to be…
We construct a non-perturbative fully analytical approximation for the thermodynamics and the structure of nonadditive hard-sphere fluid mixtures. The method essentially lies in a heuristic extension of the Percus-Yevick solution for…
We develop a maximum relative entropy formalism to generate optimal approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
The depletion force and depletion potential between two in principle unequal "big" hard spheres embedded in a multicomponent mixture of "small" hard spheres are computed using the Rational Function Approximation method for the structural…
Following the work of Leutheusser [Physica A 127, 667 (1984)], the solution to the Percus-Yevick equation for a seven-dimensional hard-sphere fluid is explicitly found. This allows the derivation of the equation of state for the fluid…
A perturbation approach based on the first-order mean spherical approximation (FMSA) is proposed. It consists in adopting a hard-sphere plus short-range attractive Yukawa fluid as the novel reference system, over which the perturbative…
The chemical potentials of multicomponent fluids are derived in terms of the pair correlation functions for arbitrary number of components, interaction potentials, and dimensionality. The formally exact result is particularized to…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
We use the extension of scaled particle theory (ESPT) presented in the accompanying paper [Stillinger et al. J. Chem. Phys. xxx, xxx (2007)] to calculate numerically pair correlation function of the hard sphere fluid over the density range…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
The Ornstein-Zernike equation is solved for the hard-sphere and square-well fluids using a diverse selection of closure relations; the attraction range of the square-well is chosen to be $\lambda=1.5.$ In particular, for both fluids we…
We numerically calculate the configurational entropy S_conf of a binary mixture of hard spheres, by using a perturbed Hamiltonian method trapping the system inside a given state, which requires less assumptions than the previous methods…
Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…