Thermodynamics of Industrially Relevant Systems: Method Development and Applications

Reza Rahbari

doi:10.4233/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9

Thermodynamics of Industrially Relevant Systems: Method Development and Applications

Reza Rahbari

Engineering Thermodynamics

Research output: Thesis › Dissertation (TU Delft)

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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....

Original language	English
Qualification	Doctor of Philosophy
Awarding Institution	Delft University of Technology
Supervisors/Advisors	Vlugt, T.J.H., Supervisor Dubbeldam, David, Supervisor
Award date	16 Apr 2020
Print ISBNs	978-94-6366-259-8
DOIs	https://doi.org/10.4233/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9
Publication status	Published - 2020

Keywords

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

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@phdthesis{eb04d860281a4c6b8c5b263f526d0bd9,

title = "Thermodynamics of Industrially Relevant Systems: Method Development and Applications",

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....",

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

author = "Reza Rahbari",

year = "2020",

doi = "10.4233/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9",

language = "English",

isbn = "978-94-6366-259-8",

type = "Dissertation (TU Delft)",

school = "Delft University of Technology",

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TY - THES

T1 - Thermodynamics of Industrially Relevant Systems

T2 - Method Development and Applications

AU - Rahbari, Reza

PY - 2020

Y1 - 2020

N2 - 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....

AB - 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....

KW - Statistical thermodynamics

KW - Molecular simulations

KW - Chemical equilibrium

KW - Free energy calculations

KW - (Partial) molar properties

KW - Hydrogen

KW - Formic acid

KW - Ammonia

KW - Water

KW - Methanol

U2 - 10.4233/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9

DO - 10.4233/uuid:eb04d860-281a-4c6b-8c5b-263f526d0bd9

M3 - Dissertation (TU Delft)

SN - 978-94-6366-259-8

ER -

Thermodynamics of Industrially Relevant Systems: Method Development and Applications

Abstract

Keywords

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