Molecular simulation studies on thermophysical properties : with application to working fluids / Gabriele Raabe.
Raabe, Gabriele, author.
2017
TA418.52
Available Online

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Title
Molecular simulation studies on thermophysical properties : with application to working fluids / Gabriele Raabe.
Author
Raabe, Gabriele, author.
ISBN
9789811035456 (electronic book)
9811035458 (electronic book)
9789811035449
981103544X
DOI
https://doi.org/10.1007/978-981-10-3545-6
Published
Singapore : Springer, [2017]
Copyright
©2017
Language
English
Description
1 online resource.
Item Number
10.1007/978-981-10-3545-6 doi
Call Number
TA418.52
Dewey Decimal Classification
620.11296
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.
Bibliography, etc. Note
Includes bibliographical references and index.
Access Note
Access limited to authorized users.
Digital File Characteristics
text file PDF
Source of Description
Online resource; title from PDF title page (SpringerLink, viewed February 23, 2017).
Series
Molecular modeling and simulation.
Available in Other Form
Print version: 9789811035449
Linked Resources
Online Access
Record Appears in
Online Resources > Ebooks
All Resources
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.

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