Journal ArticleDOI
Chemical potential of hard-sphere fluids by Monte Carlo methods
TLDR
In this article, the chemical potential of hard-sphere fluids over the reduced density range 0·1⩽ σ 3 ρ ⩽ 0·8 was derived by means of Monte Carlo sampling.Abstract:
The ‘potential distribution’ expressions derived by Widom for the pressure and chemical potential of a fluid are developed for the special case of a hard-sphere fluid. The exact equations produced are closely related to those used in Scaled Particle Theory. They have been used to determine the chemical potential of hard-sphere fluids over the reduced density range 0·1 ⩽ σ 3 ρ ⩽ 0·8 by means of Monte Carlo sampling. The chemical potential so obtained is in excellent agreement with that found by integrating over pressure as a function of volume. It is found, however, that the chemical potential is considerably more dependent on the sample size than the pressure. The Monte Carlo results for the nearest-particle distribution around random points in the fluid are compared with the predictions of Scaled Particle Theory. The agreement is close, particularly at low densities. Two simple methods of Monte Carlo sampling of the grand canonical ensemble—an exact method and a more convenient, though inexact, modificat...read more
Citations
More filters
Journal ArticleDOI
Optimum conditions for adsorptive storage.
Suresh K. Bhatia,Alan L. Myers +1 more
TL;DR: It is demonstrated that for maximum delivery of the gas the optimum adsorbent must be homogeneous, and that introduction of heterogeneity, such as by ball milling, irradiation, and other means, can only provide small increases in physisorption-related delivery for hydrogen.
Journal ArticleDOI
Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid
TL;DR: In this article, the Grand Canonical Ensemble Monte Carlo for a Lennard-Jones fluid is presented. But the ensemble is not a complete ensemble, and there is no ensemble leader.
Journal ArticleDOI
On the inner workings of Monte Carlo codes
TL;DR: State-of-the-art Monte Carlo techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as zeolites and metal–organic frameworks are reviewed.
Posted Content
Introduction to Monte Carlo Methods
TL;DR: In this article, an introduction to the Monte Carlo method is given and concepts such as Markov chains, detailed balance, critical slowing down, and ergodicity, as well as the Metropolis algorithm are explained.
References
More filters
Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Equation of State for Nonattracting Rigid Spheres
TL;DR: In this paper, a new equation of state for rigid spheres has been developed from an analysis of the reduced virial series, which possesses superior ability to describe rigid-sphere behavior compared with existing equations.
Journal ArticleDOI
Some Topics in the Theory of Fluids
TL;DR: In this article, it was shown how certain thermodynamic functions, and also the radial distribution function, can be expressed in terms of the potential energy distribution in a fluid and a miscellany of results were derived from this unified point of view.
Journal ArticleDOI
Statistical Mechanics of Rigid Spheres
TL;DR: In this article, an equilibrium theory of rigid sphere fluids is developed based on the properties of a new distribution function G(r) which measures the density of rigid spheres molecules in contact with a rigid sphere solute of arbitrary size.
Journal ArticleDOI
Random packings and the structure of simple liquids. I. The geometry of random close packing
TL;DR: In this article, a set of polyhedral subunits essentially inverse to the packing in real space is derived, and several possible descriptive parameters are proposed to characterize an irregular array in formal mathematical terms.