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Molecular simulation studies on ther...

Raabe, Gabriele.

Molecular simulation studies on thermophysical propertieswith application to working fluids /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Molecular simulation studies on thermophysical propertiesby Gabriele Raabe.
Reminder of title:	with application to working fluids /
Author:	Raabe, Gabriele.
Published:	Singapore :Springer Singapore :2017.
Description:	xxv, 306 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
Subject:	MaterialsThermal properties.
Online resource:	http://dx.doi.org/10.1007/978-981-10-3545-6
ISBN:	9789811035456$q(electronic bk.)

Molecular simulation studies on thermophysical propertieswith application to working fluids /
Raabe, Gabriele.

Molecular simulation studies on thermophysical propertieswith application to working fluids /[electronic resource] :by Gabriele Raabe. - Singapore :Springer Singapore :2017. - xxv, 306 p. :ill., digital ;24 cm. - Molecular modeling and simulation,2364-5083. - Molecular modeling and simulation..

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.

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.

ISBN: 9789811035456$q(electronic bk.)

Standard No.: 10.1007/978-981-10-3545-6doiSubjects--Topical Terms:

238226
Materials
--Thermal properties.

LC Class. No.: TA418.52

Dewey Class. No.: 620.11296

Molecular simulation studies on thermophysical propertieswith application to working fluids /
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520 $a 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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