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Molecular Simulation Studies on Thermophysical Properties - With Application to Working Fluids (Hardcover, 1st ed. 2017)
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Molecular Simulation Studies on Thermophysical Properties - With Application to Working Fluids (Hardcover, 1st ed. 2017)
Series: Molecular Modeling and Simulation
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This book discusses the fundamentals of molecular simulation,
starting with the basics of statistical mechanics and providing
introductions to Monte Carlo and molecular dynamics simulation
techniques. It also offers an overview of force-field models for
molecular simulations and their parameterization, with a discussion
of specific aspects. The book then summarizes the available
know-how for analyzing molecular simulation outputs to derive
information on thermophysical and structural properties. Both the
force-field modeling and the analysis of simulation outputs are
illustrated by various examples. Simulation studies on recently
introduced HFO compounds as working fluids for different technical
applications demonstrate the value of molecular simulations in
providing predictions for poorly understood compounds and gaining a
molecular-level understanding of their properties. This book will
prove a valuable resource to researchers and students alike.
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