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

Autorentext

Dr. Gabriele Raabe graduated in Mechanical Engineering. She received her Ph.D. in experimental studies on vaporliquid 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.

Inhalt

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.