Journal ArticleDOI
Tuning clathrate hydrates for hydrogen storage
Huen Lee,Jongwon Lee,Do Youn Kim,Jeasung Park,Yutaek Seo,Huang Zeng,Igor L. Moudrakovski,Christopher I. Ratcliffe,John A. Ripmeester +8 more
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TLDR
Hydrogen storage capacities in THF-containing binary-clathrate hydrates can be increased to ∼4 wt% at modest pressures by tuning their composition to allow the hydrogen guests to enter both the larger and the smaller cages, while retaining low-pressure stability.Abstract:
The storage of large quantities of hydrogen at safe pressures is a key factor in establishing a hydrogen-based economy. Previous strategies--where hydrogen has been bound chemically, adsorbed in materials with permanent void space or stored in hybrid materials that combine these elements--have problems arising from either technical considerations or materials cost. A recently reported clathrate hydrate of hydrogen exhibiting two different-sized cages does seem to meet the necessary storage requirements; however, the extreme pressures (approximately 2 kbar) required to produce the material make it impractical. The synthesis pressure can be decreased by filling the larger cavity with tetrahydrofuran (THF) to stabilize the material, but the potential storage capacity of the material is compromised with this approach. Here we report that hydrogen storage capacities in THF-containing binary-clathrate hydrates can be increased to approximately 4 wt% at modest pressures by tuning their composition to allow the hydrogen guests to enter both the larger and the smaller cages, while retaining low-pressure stability. The tuning mechanism is quite general and convenient, using water-soluble hydrate promoters and various small gaseous guests.read more
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Journal ArticleDOI
Water dynamics on the hydrate lattice of a tetrabutyl ammonium bromide semiclathrate
TL;DR: Deuteron nuclear magnetic resonance (NMR) and dielectric spectroscopy are utilized to investigate the dynamics of the water molecules in the semiclathrate (tetra-n-butyl ammonium bromide) 26 H(2)O and reveal a nonexponential correlation function predominantly due to rotational motion with jump angles that are broadly distributed around the tetrahedral angle.
Journal ArticleDOI
Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach
José Manuel Míguez,Manuel M. Piñeiro,Jesús Algaba,Bruno Mendiboure,Jean-Philippe Torré,Felipe J. Blas +5 more
TL;DR: Two sets of intermolecular potential model parameters are proposed to describe accurately either the hypercritical point associated with the closed-loop liquid-liquid immiscibility region or the location of the mixture lower- and upper-critical end-points.
Journal ArticleDOI
On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation
José Matías Garrido,Jesús Algaba,José Manuel Míguez,José Manuel Míguez,Bruno Mendiboure,A. I. Moreno-Ventas Bravo,Manuel M. Piñeiro,Felipe J. Blas +7 more
TL;DR: The interfacial properties of tetrahydrofuran (THF) are determined from direct simulation of the vapor-liquid interface using six different molecular models, three of them based on the united-atom approach and the other three based on a coarse-grained (CG) approach.
Journal ArticleDOI
Self-Assembly, Chromic Properties, and Nanostructure Formation of Tetrathiafulvalene-Fused Dodecadehydro[18]annulenes
Hideo Enozawa,Takeshi Takahashi,Tohru Nishinaga,Tadashi Kato,Masashi Hasegawa,Masahiko Iyoda +5 more
TL;DR: Multifunctional dodecadehydrotris(tetrathiafulvaleno)[18] and ANNULENES 1b-1d were synthesized together with the correspondin...
Journal ArticleDOI
Hydrogen storage as clathrate hydrates in the presence of 1,3-dioxolane as a dual-function promoter
TL;DR: In this article, the authors used 1,3-dioxolane (DIOX) as a dual-function thermodynamic and kinetic promoter for H2-contained (sII) hydrate formation, used at the stoichiometric concentration (5.56 mol%).
References
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Journal ArticleDOI
Hydrogen clusters in clathrate hydrate.
Wendy L. Mao,Wendy L. Mao,Ho-kwang Mao,Alexander F. Goncharov,Viktor V. Struzhkin,Quanzhong Guo,J. Z. Hu,Jinfu Shu,Russell J. Hemley,Maddury Somayazulu,Yusheng Zhao +10 more
TL;DR: High-pressure Raman, infrared, x-ray, and neutron studies show that H2 and H2O mixtures crystallize into the sII clathrate structure with an approximate H2/H2Omolar ratio of 1:2.