Molecular Simulations for Hydrogen Storage and Production: From quantum to force field-based methods

P. Habibi

doi:10.4233/uuid:a4c45302-dca2-4e0f-a8ec-6e7f80eac539

Molecular Simulations for Hydrogen Storage and Production: From quantum to force field-based methods

P. Habibi

Team Poulumi Dey

Research output: Thesis › Dissertation (TU Delft)

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Abstract

In this thesis, molecular simulations are performed to design and assess novel 2D materials for H2 storage applications (chapters 2-3) and to predict thermodynamic and transport properties of H2 in aqueous electrolyte solutions for storage and production of H2 (chapters 4-8). Both ab-initio and force field-based methods are used in this thesis.....

Original language	English
Qualification	Doctor of Philosophy
Awarding Institution	Delft University of Technology
Supervisors/Advisors	Vlugt, T.J.H., Promotor Moultos, O., Promotor Dey, P., Promotor
Award date	4 Mar 2025
DOIs	https://doi.org/10.4233/uuid:a4c45302-dca2-4e0f-a8ec-6e7f80eac539
Publication status	Published - 2025

Keywords

Hydrogen
Storage and Production
Molecular Dynamics
Monte Carlo
Density Functional Theory
Thermodynamic and Transport Properties

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10.4233/uuid:a4c45302-dca2-4e0f-a8ec-6e7f80eac539

ThesisFinal published version, 26.2 MB

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title = "Molecular Simulations for Hydrogen Storage and Production: From quantum to force field-based methods",

abstract = "In this thesis, molecular simulations are performed to design and assess novel 2D materials for H2 storage applications (chapters 2-3) and to predict thermodynamic and transport properties of H2 in aqueous electrolyte solutions for storage and production of H2 (chapters 4-8). Both ab-initio and force field-based methods are used in this thesis.....",

keywords = "Hydrogen, Storage and Production, Molecular Dynamics, Monte Carlo, Density Functional Theory, Thermodynamic and Transport Properties",

author = "P. Habibi",

year = "2025",

doi = "10.4233/uuid:a4c45302-dca2-4e0f-a8ec-6e7f80eac539",

language = "English",

type = "Dissertation (TU Delft)",

school = "Delft University of Technology",

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TY - THES

T1 - Molecular Simulations for Hydrogen Storage and Production

T2 - From quantum to force field-based methods

AU - Habibi, P.

PY - 2025

Y1 - 2025

N2 - In this thesis, molecular simulations are performed to design and assess novel 2D materials for H2 storage applications (chapters 2-3) and to predict thermodynamic and transport properties of H2 in aqueous electrolyte solutions for storage and production of H2 (chapters 4-8). Both ab-initio and force field-based methods are used in this thesis.....

AB - In this thesis, molecular simulations are performed to design and assess novel 2D materials for H2 storage applications (chapters 2-3) and to predict thermodynamic and transport properties of H2 in aqueous electrolyte solutions for storage and production of H2 (chapters 4-8). Both ab-initio and force field-based methods are used in this thesis.....

KW - Hydrogen

KW - Storage and Production

KW - Molecular Dynamics

KW - Monte Carlo

KW - Density Functional Theory

KW - Thermodynamic and Transport Properties

U2 - 10.4233/uuid:a4c45302-dca2-4e0f-a8ec-6e7f80eac539

DO - 10.4233/uuid:a4c45302-dca2-4e0f-a8ec-6e7f80eac539

M3 - Dissertation (TU Delft)

ER -

Molecular Simulations for Hydrogen Storage and Production: From quantum to force field-based methods

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Keywords

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