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Molecular Simulation Studies on Thermophysical Properties
Title statement Molecular Simulation Studies on Thermophysical Properties [electronic resource] : With Application to Working Fluids / by Gabriele Raabe. Publication Singapore : Springer Singapore : Imprint: Springer, 2017. Phys.des. XXV, 306 p. 89 illus. online resource. ISBN 9789811035456 Edition Molecular Modeling and Simulation, Applications and Perspectives, ISSN 2364-5083 Contents 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. Notes to Availability Přístup pouze pro oprávněné uživatele Another responsib. SpringerLink (Online service) Subj. Headings Engineering. * Atomic structure. * Molecular structure. * Spectra. * Thermodynamics. * Heat engineering. * Heat transfer. * Mass transfer. * Fluid mechanics. Form, Genre elektronické knihy electronic books Country Singapur Language angličtina Document kind Electronic books URL Plný text pro studenty a zaměstnance UPOL 
book
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.
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.
Number of the records: 1