Thermodynamics of Industrially Relevant Systems

Method Development and Applications

Doctoral thesis (2020)

Authors

A. Rahbari Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering

Research Group

Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)

DOI: https://doi.org/10.4233/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9

Hydrogen Ammonia Water Methanol Statistical thermodynamics Molecular simulations Chemical equilibrium Free energy calculations (Partial) molar properties Formic acid

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http://resolver.tudelft.nl/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9

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Published Date

2020

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

Abstract

Improving and developing simulation techniques are key to obtaining higher efficiency and accuracy in molecular simulations of dense liquid systems. The methodology development introduced in this thesis is relevant both for academia and industrial applications. In this thesis, the methods developments/improvements for molecular simulations are introduced followed by applications for realistic systems and systems of industrial relevance....

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