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Cover Art
Author Raabe, Gabriele, author.

Title Molecular simulation studies on thermophysical properties : with application to working fluids / Gabriele Raabe.

Published Singapore : Springer, [2017]


Location Call No. Status
Physical description 1 online resource.
Series Molecular modeling and simulation, 2364-5091
Molecular modeling and simulation. 2364-5091
Springer Engineering eBooks 2017 English+International
Bibliography Includes bibliographical references and index.
Contents Introduction -- Introduction to Statistical Mechanics -- Monte Carlo Simulations -- Molecular Dynamics Simulations -- Running Molecular Simulations -- Molecular Models (Force Fields) -- Thermophysical and Structural Properties from Molecular Simulation -- Applications of Molecular Simulations to Studies on Working Fluids -- Conclusion and Outlook -- A Force Field Parameters.
Summary 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.
Other author SpringerLink issuing body.
Subject Materials -- Thermal properties.
Statistical mechanics.
Electronic books.
Electronic book.
ISBN 9789811035456 (electronic bk.)
9811035458 (electronic bk.)
9789811035449 (print)
Standard Number 10.1007/978-981-10-3545-6