Low barriers for hydrogen diffusion in sII clathrate

摘要: The transport of gas molecules in hydrates is presently poorly understood. In sII structured with hydrogen guests there is, for instance, a mismatch between experimental and computed values diffusion constants. We provide an explanation the experimentally observed rates, using DFT-based molecular dynamics simulations at 100 K. By considering effect cage occupancy, as well flexibility water lattice, we show that barriers diffusing cages, can approach low 5 kJ mol−1, which very close to values.