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.

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: [...]

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.