Molecular Simulation Studies on Thermophysical Properties
With Application to Working Fluids
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Beschreibung
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.
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.
Provides a comprehensive, up-to-date summary of molecular modeling and simulation techniques Presents an introduction to the theoretical framework of statistical thermodynamics Offers an entire chapter devoted to force-field models for molecular simulations with discussions of specific aspects Includes a special chapter on the analysis of simulation outputs to derive thermophysical and structural properties Discusses applications to recently introduced working fluids as highly relevant components Includes supplementary material: sn.pub/extras
Autor*in
Gabriele Raabe
Themen in »Molecular Simulation Studies on Thermophysical Properties«
Molecular modeling Force field development Thermophysical properties of molecules Working fluids Statistical Mechanics