Generalized molecular distribution functions

Abstract

Molecular distribution functions are concerned with the probability densities of observing a set of n particles at some specified locations. The generalized molecular distribution functions ``load'' the n particles with additional information, which may include or exclude their locations. It is argued that the study of these functions may provide a new insight into the local properties of the molecules in the liquid state. A sample of computed generalized molecular distribution functions by the Monte Carlo technique is presented. The singlet and the pair distribution functions for coordination number (CN) and binding energy (BE) were computed for simple, spherical particles in two dimensions. Further examples of the singlet, distribution functions for nonspherical, waterlike particles are also reported, and some topics relevant to the mixture model approach to the theory of liquid water are discussed.

A Simple Model of Water and the Hydrophobic Effect

“…He investigated the structure of the pure fluid , and a dilute hydrophobic solution , using an integral equation formalism. Then, he explored several parameter sets using NVT Monte Carlo simulations at a single phase point for each parametrization, and obtained more accurate distributions of the pure fluid , Consequently, the Ben-Naim model was all but neglected until recently when Andaloro and Sperandeo-Mineo showed that it was simple enough to teach students about hydrophobicity without high-powered computers …”

“…Then, he explored several parameter sets using NVT Monte Carlo simulations at a single phase point for each parametrization, and obtained more accurate distributions of the pure fluid. 30 Concurrently, more realistic 3D models were being developed. 17,18 Consequently, the Ben-Naim model was all but neglected until recently when Andaloro and Sperandeo-Mineo showed that it was simple enough to teach students about hydrophobicity without high-powered computers.…”

Microcomputer simulation of a two-dimensional Lennard-Jones fluid: effects of repulsive and attractive forces

“…In the present article, we describe a molecular dynamics simulation of a two-dimensional system with a Lennard-Jones interaction potential. The essential features of Lennard-Jones models are common in two and three dimensions (Ben-Naim 1973, Toxvaerd 1975. Therefore two-dimensional simulations can qualitatively account for the behaviour of real fluids.…”