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Molecular Simulation of Fluids - 2nd Edition - ISBN: 9780323853989

Molecular Simulation of Fluids

2nd Edition

Theory, Algorithms and Object-Orientation

Author: Sadus
Paperback ISBN: 9780323853989
Imprint: Elsevier
Published Date: 1st January 2022
Page Count: 575
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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.

Key Features

  • 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

Table of Contents

1. Introduction
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


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© Elsevier 2022
1st January 2022
Paperback ISBN:

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