RT Journal Article
T1 Evaluation of hydrogen storage ability of hydroquinone clathrates using molecular simulations
A1 Méndez Morales, Trinidad
A1 Montes-Campos, Hadrián
A1 Pérez Rodríguez, Martín
A1 Martínez Piñeiro, Manuel
K1 Hydrogen storage
K1 Clathrate
K1 Hydroquinone
K1 Molecular simulations
AB Hydroquinone clathrates have been proposed as potential gas separation and storage media. Experimental results have demonstrated enhanced preferential adsorption for certain guest molecules, and also stability over temperature and pressure ranges that make them promising candidates to be employed in applications as hydrogen storage. Despite this, the characterization of these inclusion solids from thermodynamic and kinetic perspectives is still poor. In this work, we have tried to estimate the hydrogen storage ability of these clathrates using molecular simulations. The process of diffusion of hydrogen guest molecules from an external reservoir has been simulated using molecular dynamics, and the thermodynamic occupancy limit at different (T,p)  conditions has been computed using hydrid Grand-Canonical Monte Carlo/Molecular Dynamics. The results show that hydrogen diffusion from an external reservoir is limited by interfacial phenomena in the clathrate surface, and also that multiple guest occupancy and its distribution can be computed using the described approach
PB Elsevier
YR 2022
FD 2022
LK http://hdl.handle.net/10347/29096
UL http://hdl.handle.net/10347/29096
LA eng
NO Journal of Molecular Liquids 360 (2022) 119487
NO T. M.-M. thanks the Spanish Ministry of Science, Innovation and Universities for her Juan de la Cierva grant IJC2018-036774-I. The financial support of the Xunta de Galicia (GRC ED431C 2020/10 and GRC ED431C 2020/06) is gratefully acknowledged. M. P.-R. thanks the support of the Investissement d’Avenir French programme (ANR-16-IDEX-0002) under the framework of the E2S-UPPA hub Newpores
DS Minerva
RD 24 abr 2026