Molecular Simulation Studies on Thermophysical Properties With Application to Working Fluids /

• Main Author: Raabe, Gabriele (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Singapore : Springer Singapore : Imprint: Springer, 2017.
• Series: Molecular Modeling and Simulation, Applications and Perspectives,
• Subjects: Engineering.; Atomic structure.; Molecular structure.; Spectra.; Thermodynamics.; Heat engineering.; Heat transfer.; Mass transfer.; Fluid mechanics.; Engineering Thermodynamics, Heat and Mass Transfer.; Engineering Fluid Dynamics.; Atomic/Molecular Structure and Spectra.

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 parameterizati...

Table of 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.