Molecular simulation studies on thermophysical properties : with application to working fluids

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 parameterizati...

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Bibliographic Details
Main Author: Raabe, Gabriele, (Author)
Format: eBook
Language: English
Published: Singapore : Springer, [2017]
Series: Molecular modeling and simulation.
Subjects:
Materials > Thermal properties.
Statistical mechanics.
elektronické knihy
electronic books
ISBN: 9789811035456
9789811035449
Physical Description: 1 online resource

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Table of contents

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100 1 |a Raabe, Gabriele,  |e author. 
245 1 0 |a Molecular simulation studies on thermophysical properties :  |b with application to working fluids /  |c Gabriele Raabe. 
264 1 |a Singapore :  |b Springer,  |c [2017] 
264 4 |c ©2017 
300 |a 1 online resource 
336 |a text  |b txt  |2 rdacontent 
337 |a počítač  |b c  |2 rdamedia 
338 |a online zdroj  |b cr  |2 rdacarrier 
490 1 |a Molecular modeling and simulation,  |x 2364-5091 
504 |a Includes bibliographical references and index. 
505 0 |a 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. 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
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. 
590 |a SpringerLink  |b Springer Complete eBooks 
650 0 |a Materials  |x Thermal properties. 
650 0 |a Statistical mechanics. 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 9 |a electronic books  |2 eczenas 
776 0 8 |i Print version:  |a Raabe, Gabriele.  |t Molecular simulation studies on thermophysical properties.  |d Singapore : Springer, [2017]  |z 981103544X  |z 9789811035449  |w (OCoLC)964645646 
830 0 |a Molecular modeling and simulation.  |x 2364-5091 
856 4 0 |u https://proxy.k.utb.cz/login?url=https://link.springer.com/10.1007/978-981-10-3545-6  |y Plný text 
992 |c NTK-SpringerENG 
999 |c 99823  |d 99823 
993 |x NEPOSILAT  |y EIZ 

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