Hester Keith C, Strobel Timothy A, Sloan E Dendy, Koh Carolyn A, Huq Ashfia, Schultz Arthur J
Center for Hydrate Research, Colorado School of Mines, Golden, CO 80401, USA.
J Phys Chem B. 2006 Jul 27;110(29):14024-7. doi: 10.1021/jp063164w.
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.
我们利用高分辨率中子衍射确定了二元四氢呋喃（THF）-d(8)+D₂ sII笼形水合物中氢分子的时空平均填充情况。在加压时，氢填充到THF-d(8)笼形水合物的晶格中。在20K时，氢分子位于小十二面体空穴中，氢的核密度近似呈球形分布且以小空穴为中心。在70MPa的生成压力下，发现分子氢仅单个占据sII小空穴。这一结果有助于解释THF二元水合物体系中氢占据情况的差异。
