Molecular Simulation Studies on Thermophysical Properties

With Application to Working Fluids

Gabriele Raabe (Autor)

Buch | Softcover

306 Seiten

2018 | Softcover reprint of the original 1st ed. 2017
Springer Verlag, Singapore
978-981-10-9901-4 (ISBN)

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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.

Dr. Gabriele Raabe graduated in Mechanical Engineering. She received her Ph.D. in experimental studies on vapor–liquid phase equilibria at low temperatures and their modeling by equations of state. She continued to work as thermodynamicist and senior scientist at the Institute for Thermodynamics, TU Braunschweig, and her research activities involve the modeling and prediction of thermophysical properties, focusing on force-field modeling and molecular simulation studies with a wide range of applications that cover, for instance, predicting the thermophysical properties of working fluids and refrigerants, studies on ionic liquids and simulations of drug solubilities. She also has many years of experience in teaching master’s courses on molecular simulations and thermodynamics of mixtures.

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.

Erscheinungsdatum	27.08.2018
Reihe/Serie	Molecular Modeling and Simulation
Zusatzinfo	89 Illustrations, black and white; XXV, 306 p. 89 illus.
Verlagsort	Singapore
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Mathematik / Informatik ► Mathematik ► Wahrscheinlichkeit / Kombinatorik
	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Technik ► Elektrotechnik / Energietechnik
	Technik ► Maschinenbau
Schlagworte	Force Field Development • Molecular Modeling • Statistical Mechanics • Thermophysical properties of molecules • Working Fluids
ISBN-10	981-10-9901-4 / 9811099014
ISBN-13	978-981-10-9901-4 / 9789811099014
Zustand	Neuware