Molecular Simulations for Hydrogen Storage and Production

From quantum to force field-based methods

Doctoral thesis (2025)

Authors

Parsa Habibi Team Poulumi Dey - Mechanical, Maritime and Materials Engineering

Contributors

TJH J. H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering (supervisor)
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering (supervisor)
P. Dey Team Poulumi Dey - Mechanical, Maritime and Materials Engineering (supervisor)
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
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Published Date

2025

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.....

Files

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