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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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Detalles Bibliográficos
Autor principal: Raabe, Gabriele
Lenguaje:eng
Publicado: Springer 2017
Materias:
Acceso en línea:https://dx.doi.org/10.1007/978-981-10-3545-6
http://cds.cern.ch/record/2253853
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author Raabe, Gabriele
author_facet Raabe, Gabriele
author_sort Raabe, Gabriele
collection CERN
description 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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institution Organización Europea para la Investigación Nuclear
language eng
publishDate 2017
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spelling cern-22538532021-04-21T19:19:31Zdoi:10.1007/978-981-10-3545-6http://cds.cern.ch/record/2253853engRaabe, GabrieleMolecular simulation studies on thermophysical properties: with application to working fluidsEngineeringThis 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.Springeroai:cds.cern.ch:22538532017
spellingShingle Engineering
Raabe, Gabriele
Molecular simulation studies on thermophysical properties: with application to working fluids
title Molecular simulation studies on thermophysical properties: with application to working fluids
title_full Molecular simulation studies on thermophysical properties: with application to working fluids
title_fullStr Molecular simulation studies on thermophysical properties: with application to working fluids
title_full_unstemmed Molecular simulation studies on thermophysical properties: with application to working fluids
title_short Molecular simulation studies on thermophysical properties: with application to working fluids
title_sort molecular simulation studies on thermophysical properties: with application to working fluids
topic Engineering
url https://dx.doi.org/10.1007/978-981-10-3545-6
http://cds.cern.ch/record/2253853
work_keys_str_mv AT raabegabriele molecularsimulationstudiesonthermophysicalpropertieswithapplicationtoworkingfluids