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The Liquid State: Applications of Molecular Simulations



The Liquid State: Applications of Molecular Simulations

David M. Heyes

ISBN: 978-0-471-97716-2 February 1998 264 Pages


This volume details the application of molecular simulation to the liquid state. It is organised in a clear and logical way that first takes the reader through the underlying statistical mechanical theory necessary to understand the liquid state, especially those aspects that can be taken advantage of by simulation to help unravel the nature of the liquid state. It continues by covering the various modern variants of the Monte Carlo and Molecular dynamics techniques, for example, Gibbs ensemble MC and alternative ensemble MD. The effects of molecular architecture and chemical composition on the microscopic and macroscopic behaviour of liquids are also covered. The author has included chapters on surfaces, equations of state and phase equilibria, which emphasise new simulation techniques and conclusions made from the theories. Langmuir films, liquid crystals and the glassy state are also considered.
Statistical Mechanics of Liquids.

Monte Carlo Simulation.

Molecular Dynamics Simulation.

Liquids in Motion.

Liquids Far From Equilibrium.

Liquids in the Bulk.

Liquids at Surfaces.

Equations of State and Phase Boundaries.