New PDF release: Molecular Simulation Studies on Thermophysical Properties:

By Gabriele Raabe

This ebook discusses the basics of molecular simulation, beginning with the fundamentals of statistical mechanics and supplying introductions to Monte Carlo and molecular dynamics simulation ideas. It additionally bargains an outline of force-field versions for molecular simulations and their parameterization, with a dialogue of particular elements. The booklet then summarizes the to be had knowledge for reading molecular simulation outputs to derive info on thermophysical and structural homes. either the force-field modeling and the research of simulation outputs are illustrated via a variety of examples. Simulation experiences on lately brought HFO compounds as operating fluids for various technical functions reveal the price of molecular simulations in supplying predictions for poorly understood compounds and gaining a molecular-level knowing in their houses. This e-book will turn out a precious source to researchers and scholars alike.

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Molecular Simulation Studies on Thermophysical Properties: With Application to Working Fluids (Molecular Modeling and Simulation) by Gabriele Raabe


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