title: Molecular hydrogen occupancy in binary THF-H2 clathrate hydrates by high resolution neutron diffraction.
abstract: We have determined the time-space average filling of hydrogen molecules in a binary tetrahydrofuran (THF)-d(8) + D(2) sII clathrate hydrate using high resolution neutron diffraction. The filling of hydrogen in the lattice of a THF-d(8) clathrate hydrate occurred upon pressurization. The hydrogen molecules were localized in the small dodecahedral cavities at 20 K, with nuclear density from the hydrogen approximately spherically distributed and centered in the small cavity. With a formation pressure of 70 MPa, molecular hydrogen was found to only singly occupy the sII small cavity. This result helps explain discrepancies about the hydrogen occupancy in the THF binary hydrate system.
authors.affiliation: Center for Hydrate Research, Colorado School of Mines, Golden, CO 80401, USA.
authors.forename: Keith C
authors.initials: KC
authors.lastname: Hester
authors.forename: Timothy A
authors.initials: TA
authors.lastname: Strobel
authors.forename: E Dendy
authors.initials: ED
authors.lastname: Sloan
authors.forename: Carolyn A
authors.initials: CA
authors.lastname: Koh
authors.forename: Ashfia
authors.initials: A
authors.lastname: Huq
authors.forename: Arthur J
authors.initials: AJ
authors.lastname: Schultz
mesh_terms: D005663:Furans / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D033363:Neutron Diffraction; D012680:Sensitivity and Specificity
chemical_list: D005663:Furans; C018674:tetrahydrofuran; D006859:Hydrogen