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Molecular simulation of fluids : theory, algorithms, and object-orientation

Author: Richard J Sadus
Publisher: Amsterdam ; New York : Elsevier, 1999.
Edition/Format:   Print book : CD for computer : English : 1st edView all editions and formats
Summary:

An examination of some of the most important recent progress in molecular simulation for investigating fluids. This work covers both Monte Carlo and molecular dynamics techniques and sample  Read more...

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Document Type: Book
All Authors / Contributors: Richard J Sadus
ISBN: 0444823050 9780444823052
OCLC Number: 40473747
Description: xxvii, 523 pages : illustrations ; 25 cm + 1 computer disc (3 1/2 in.)
Details: System requirements for accompanying computer disk: MS-DOS.
Contents: Preface. List of Algorithms. Notation. 1. Introduction. What is molecular simulation? Progress in molecular simulation. 2. Theoretical Foundations. Basic statistical mechanics. Particle dynamics. Summary. 3. Intermolecular Potentials. Calculation of the potential energy. Intermolecular forces. Pairwise potentials for atoms and simple molecules. Contributions to molecular interactions. Simple pairwise potentials for molecules. Pairwise potentials from molecular mechanics. Many-body interactions for atoms. Many-body interactions for molecules. Ab initio calculations. Summary. 4. Calculating Molecular Interactions. Calculation of short-range interactions. Calculation of long-range interactions. Summary. 5. Monte Carlo Simulation. Basic concepts. Application to molecules. Some recent developments. Summary. 6. Integrators for Molecular Dynamics. Integrating the equations of motion. Gear predictor-corrector methods. Verlet predictor methods. Comparison of integrators. Integrators for molecules. Summary. 7. Non-Equilibrium Molecular Dynamics. Synthetic NEMD algorithms. Application of NEMD algorithms to molecules. Application of NEMD algorithms to mixtures. Comparison with equilibrium molecular dynamics. Summary. 8. Molecular Simulation of Ensembles. Monte Carlo methods. Molecular dynamics. Summary. 9. Molecular Simulation of Phase Equilibria. Calculating the chemical potential. Monte Carlo grand canonical Gibbs ensemble. Molecular dynamics grand canonical Gibbs ensemble. NPT + test particle. Gibbs-Duhem integration. Thermodynamic scaling. Pseudo ensemble methods. Histogram re-weighting algorithms. Finite size scaling. Summary. 10. Molecular Simulation and Object-Orientation. Fundamental concepts of object-orientation. Application of object-orientation to microcanonical molecular dynamics simulation of Lennard-Jones atoms. Application of object-orientation to a microcanonical Monte Carlo simulation of Lennard-Jones atoms. Combined molecular dynamics and Monte Carlo program for Lennard-Jones atoms in the microcanonical ensemble. Extensions. Summary. Appendices: A. Software User's Guide. B. Simulation Resources. Index.
Responsibility: Richard J. Sadus.

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