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Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and implementation.
Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. Finally, practical parallel algorithms, and molecular simulation and object-orientation are reviewed.
Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids, 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids.
- Fully updated and revised to reflect advances in the field, including new chapters on Intermolecular Potentials and Parallel Algorithms
- Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches
- Provides access to downloadable simulation code to encourage practice and support learning
Upper-level students and researchers interested in developing or applying methods of molecular modelling of liquids in their work, including computational chemists, physical chemists, chemical engineers, physicists, and computer scientists
2. Theoretical Foundations
3. Classical and Ab Initio Intermolecular Potentials
4. Calculating Molecular Interactions
5. Monte Carlo Simulation
6. Integrators for Molecular Dynamics
7. Non-Equilibrium Molecular Dynamics
8. Molecular Simulation of Ensembles
9. Molecular Simulation of Phase Equilibria
10. Practical Parallel Algorithms
11. Molecular Simulation and Object-Orientation
- No. of pages:
- © Elsevier 2022
- 1st January 2022
- Paperback ISBN:
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