Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing

Molecular simulation is a powerful tool for studying fluids,with recent advances in theory,algorithms,and computer hardware leading to increased capabilities. This 2nd edition of Molecular Simulation of Fluids covers Monte Carlo and molecular dynamic techniques,intermolecular potentials,molecular interactions,non-equilibrium dynamics,ensemble and phase equilibria,object-orientation,and parallel computing. It is a practical guide for researchers interested in using molecular simulation to study fluids.

Format: Paperback / softback
Length: 614 pages
Publication date: 01 September 2023
Publisher: Elsevier - Health Sciences Division

Molecular simulation provides researchers with a unique perspective into the intricate structures and dynamic interactions within fluids. Since the first edition of Molecular Simulation of Fluids was published, significant advancements in theory, algorithms, and computer hardware have led to a remarkable expansion in simulation capabilities. This second edition has been thoroughly revised and expanded to showcase these recent developments, encompassing both Monte Carlo and molecular dynamic techniques, and providing comprehensive details on theory, algorithms, and both serial and parallel implementations.

The book begins with a comprehensive introduction and review of the theoretical foundations underlying molecular simulation. It then delves into the calculation of intermolecular potentials, exploring the methods used to compute molecular interactions in greater detail. Monte Carlo simulation and integrators for molecular dynamics are discussed, followed by a comprehensive exploration of non-equilibrium molecular dynamics and the simulation of ensembles and phase equilibria.

The use of object-orientation is examined in depth, with practical examples coded in C++. Finally, practical parallel simulation algorithms are discussed, utilizing both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive expertise of its author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition serves as a valuable resource for researchers and practitioners currently utilizing or interested in employing molecular simulation to study fluids.

Dimension: 229 x 152 (mm)
ISBN-13: 9780323853989
Edition number: 2 ed