Molecular Simulation Studies on Thermophysical Properties: With Application to Working Fluids

✍ Scribed by Gabriele Raabe (auth.)

Publisher: Springer Singapore
Year: 2017
Tongue: English
Leaves: 324
Series: Molecular Modeling and Simulation
Edition: 1
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

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.

✦ Table of Contents

Front Matter....Pages i-xxv
Introduction....Pages 1-4
Introduction to Statistical Mechanics....Pages 5-30
Monte Carlo Simulations....Pages 31-82
Molecular Dynamics Simulations....Pages 83-113
Running Molecular Simulations....Pages 115-143
Molecular Models (Force Fields)....Pages 145-189
Thermophysical and Structural Properties from Molecular Simulation....Pages 191-256
Applications of Molecular Simulations to Studies on Working Fluids....Pages 257-289
Conclusion and Outlook....Pages 291-295
Back Matter....Pages 297-306

✦ Subjects

Engineering Thermodynamics, Heat and Mass Transfer;Engineering Fluid Dynamics;Atomic/Molecular Structure and Spectra

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