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2017 | Book

Introduction Read chapter Read first chapter

Molecular Simulation Studies on Thermophysical Properties

With Application to Working Fluids

Author: Gabriele Raabe

Publisher: Springer Singapore

Book Series : Molecular Modeling and Simulation

Part of: Springer Professional "Wirtschaft+Technik" , Springer Professional "Technik"

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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.

Table of Contents

Frontmatter
Chapter 1. Introduction
Abstract
Molecular simulation techniques are increasingly used in chemical engineering as complement to experimental studies to provide thermophysical properties of pure components and mixtures over wide temperature and pressure ranges.
Gabriele Raabe
Chapter 2. Introduction to Statistical Mechanics
Abstract
This chapter gives an introduction to the theoretical framework of molecular simulation studies provided by statistical mechanics Molecular simulations are aimed at predicting macroscopic thermophysical properties based on the behavior of the particles contained in the system. The detailed configuration of the system on the molecular level is called a microstate, and statistical mechanics is the theoretical framework that allows for determining macroscopic properties from studying the properties of the microstate.
Gabriele Raabe
Chapter 3. Monte Carlo Simulations
Abstract
This chapter will provide an introduction into the basic ideas of Monte Carlo simulations , i.e. the importance sampling technique and its application to simulations in various ensembles.
Gabriele Raabe
Chapter 4. Molecular Dynamics Simulations
Abstract
This chapter provides an introduction to the basics of molecular dynamics simulations.
Gabriele Raabe
Chapter 5. Running Molecular Simulations
Abstract
The preceding chapters have provided an introduction into the theoretical background of molecular simulations given by the statistical thermodynamics, and into the general principles of the Monte Carlo and molecular dynamics simulation techniques.
Gabriele Raabe
Chapter 6. Molecular Models (Force Fields)
Abstract
Molecular simulation studies require the accurate calculation of the potential energy of the system as function of its configuration and the structures of the molecules.
Gabriele Raabe
Chapter 7. Thermophysical and Structural Properties from Molecular Simulation
Abstract
This chapter shall provide an overview how several thermophysical and structural properties of pure compounds and mixtures can be determined from analysis of the system’s trajectory derived from molecular simulation studies.
Gabriele Raabe
Chapter 8. Applications of Molecular Simulations to Studies on Working Fluids
Abstract
In the Great Soviet Encyclopedia [59] a working fluid is defined as “a gaseous or liquid substance by means of which an energy conversion is accomplished to obtain mechanical work (engine), cold (in refrigerating machines) or heat (heat pump)”.
Gabriele Raabe
Chapter 9. Conclusion and Outlook
Abstract
The intention of this thesis is to summarize the fundamentals of molecular simulation and the available know-how for its application to derive information on thermophysical properties.
Gabriele Raabe
Backmatter
Metadata
Title
Molecular Simulation Studies on Thermophysical Properties
Author
Gabriele Raabe
Copyright Year
2017
Publisher
Springer Singapore
Electronic ISBN
978-981-10-3545-6
Print ISBN
978-981-10-3544-9
DOI
https://doi.org/10.1007/978-981-10-3545-6

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