Molecular Simulation Studies on Thermophysical Properties

With Application to Working Fluids

  • Gabriele Raabe

Part of the Molecular Modeling and Simulation book series (MMAS)

Table of contents

  1. Front Matter
    Pages i-xxv
  2. Gabriele Raabe
    Pages 1-4
  3. Gabriele Raabe
    Pages 5-30
  4. Gabriele Raabe
    Pages 31-82
  5. Gabriele Raabe
    Pages 83-113
  6. Gabriele Raabe
    Pages 115-143
  7. Gabriele Raabe
    Pages 145-189
  8. Gabriele Raabe
    Pages 291-295
  9. Back Matter
    Pages 297-306

About this book


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.


Molecular modeling Force field development Thermophysical properties of molecules Working fluids Statistical Mechanics

Authors and affiliations

  • Gabriele Raabe
    • 1
  1. 1.Institut für ThermodynamikTU BraunschweigBraunschweigGermany

Bibliographic information

  • DOI
  • Copyright Information Springer Nature Singapore Pte Ltd. 2017
  • Publisher Name Springer, Singapore
  • eBook Packages Engineering Engineering (R0)
  • Print ISBN 978-981-10-3544-9
  • Online ISBN 978-981-10-3545-6
  • Series Print ISSN 2364-5083
  • Series Online ISSN 2364-5091
  • Buy this book on publisher's site
Industry Sectors
Materials & Steel
Chemical Manufacturing
Consumer Packaged Goods
Energy, Utilities & Environment
Oil, Gas & Geosciences