The Liquid State: Applications of Molecular SimulationsThis 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. |
Contents
Statistical Mechanics of Liquids | 5 |
Monte Carlo Simulation | 33 |
Molecular Dynamics Simulation | 59 |
Copyright | |
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Common terms and phrases
analytic applied approximation atoms average becomes behaviour bond boundary bulk calculated carried cell charge Chem component computed considered constant coordinates correlation defined density dependence derived diameter diffusion distribution function effects energy ensemble equation equilibrium Evans example expression fact factor field Figure fluid force given gives hard hard-sphere Heyes important increasing integration interaction kinetic lattice Lennard-Jones limit liquid mass mean mechanism method Molecular Dynamics molecular simulation molecules Monte Carlo motion obtained pair particle phase Phys position potential pressure probability procedure properties radial radial distribution function range region relative represented scale self-diffusion separation shear shear rate showed simple simulation solid solute space spheres statistical step structure studies surface surface tension technique temperature term theory thermal thermodynamic transition transport coefficients typically usually velocity viscosity volume