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Updated: Aug 21, 2026

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
Structure and dynamics of hydrogen molecules in the novel clathrate hydrate by high pressure neutron diffraction
Konstantin A Lokshin1, Yusheng Zhao, Duanwei He
1LANSCE-12, Los Alamos National Laboratory, Los Alamos, NM 87544, USA. lokshin@lanl.gov
Abstract:
The D2 clathrate hydrate crystal structure was determined as a function of temperature and pressure by neutron diffraction for the first time. The hydrogen occupancy in the (32+X)H2.136H(2)O, x=0-16 clathrate can be reversibly varied by changing the large (hexakaidecahedral) cage occupancy between two and four molecules, while remaining single occupancy of the small (dodecahedral) cage. Above 130-160 K, the guest D2 molecules were found in the delocalized state, rotating around the centers of the cages. Decrease of temperature results in rotation freezing followed by a complete localization below 50 K.
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