Molecular Simulations for Hydrogen Storage and Production
From quantum to force field-based methods
Parsa Habibi (TU Delft - Team Poulumi Dey)
Thijs J H Vlugt – Promotor (TU Delft - Engineering Thermodynamics)
O. A. Moultos – Promotor (TU Delft - Engineering Thermodynamics)
P. Dey – Promotor (TU Delft - Team Poulumi Dey)
More Info
expand_more
Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.
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.....