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  • Book
  • © 2017

Molecular Simulation Studies on Thermophysical Properties

With Application to Working Fluids

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  • 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

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

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USD 139.00
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  • ISBN: 978-981-10-3545-6
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  • Own it forever
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  • Tax calculation will be finalised during checkout
Softcover Book
USD 179.99
Price excludes VAT (USA)
Hardcover Book
USD 179.99
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Table of contents (9 chapters)

  1. Front Matter

    Pages i-xxv
  2. Introduction

    • Gabriele Raabe
    Pages 1-4
  3. Introduction to Statistical Mechanics

    • Gabriele Raabe
    Pages 5-30
  4. Monte Carlo Simulations

    • Gabriele Raabe
    Pages 31-82
  5. Molecular Dynamics Simulations

    • Gabriele Raabe
    Pages 83-113
  6. Running Molecular Simulations

    • Gabriele Raabe
    Pages 115-143
  7. Molecular Models (Force Fields)

    • Gabriele Raabe
    Pages 145-189
  8. Conclusion and Outlook

    • 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.

Keywords

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

Authors and Affiliations

  • Institut für Thermodynamik, TU Braunschweig, Braunschweig, Germany

    Gabriele Raabe

About the author

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.

Bibliographic Information

Buying options

eBook
USD 139.00
Price excludes VAT (USA)
  • ISBN: 978-981-10-3545-6
  • Instant PDF download
  • Readable on all devices
  • Own it forever
  • Exclusive offer for individuals only
  • Tax calculation will be finalised during checkout
Softcover Book
USD 179.99
Price excludes VAT (USA)
Hardcover Book
USD 179.99
Price excludes VAT (USA)