## 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. The Liquid State - Applications of Molecular Simulations 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. A full understanding of the behaviour of liquids is extremely important in, for example, the detergent and oil industries. In order fully to understand and predict the behaviour of liquids, complex simulation techniques are now frequently used. The Liquid State - Applications of Molecular Simulations is an invaluable state-of-the-art analysis for advanced undergraduates and postgraduates as well as researchers in government and industry. |

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### Contents

Statistical Mechanics of Liquids | 5 |

Monte Carlo Simulation | 33 |

Molecular Dynamics Simulation | 59 |

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algorithm analytic form applied atomistic atoms autocorrelation function average behaviour bulk calculated chain chemical potential co-workers collision component computed configurational constant coordinates correlation function density diameter diffusion dipole effects ensemble equations of motion equilibrium Evans example excluded volume Figure finite force formula fraction free energy Gaussian Green-Kubo hard-sphere fluid Heyes hydrogen bonds increasing integration interaction potential kinetic lattice Lennard-Jones Lennard-Jones potential limit liquid MD simulations melting method micelle Molecular Dynamics molecular simulation monolayer Monte Carlo Morriss NEMD number of molecules pair potential parameters particle periodic boundary phase boundary phase diagram phase space potential energy procedure properties radial distribution function range region self-diffusion coefficient shear flow shear rate shear thinning shear viscosity shell simulation cell solid solute molecules solvent species spheres statistical mechanics structure surface surfactant technique temperature term theory thermal conductivity thermodynamic thermostat transition transport coefficients typically velocity Verlet virial coefficients water molecules zero