Currently active there is a discussion and development of technologies for hydrogen energy . Such activity caused by the fact that hydrogen is an environmentally friendly mode the fuel tank with high energy. For efficient use of hydrogen as a fuel requires the development of technologies for its storage and transportation. One embodiment of the storage and transport of hydrogen, which repeatedly proposed by various authors, is to use for the purpose of clathrate hydrates and ices.
Light gases, helium, neon and hydrogen form solid solutions within different ice polymorphs (ices Ih, Ic and II) under pressure. In present work we have investigated dynamical and thermodynamic properties as well as determined the existence conditions on the (P, T)-plane in a wide range of temperatures and pressures for the hydrogen-filled ices Ih, II and Ic using the previously developed computational model for description on molecular level of ices and clathrate hydrates [1].
Then, we have found the line on the phase diagram describing the structural transition between hydrogen hydrates based on ices Ih, Ic and II and we construct a line of phase equilibrium between them at low temperatures and high pressures.
We have calculated the occupancies of hydrogen in cages (channels) of ice Ih, Ic and ice II at temperatures below 0◦C.
We have investigated the self-preservation effect of the system ice Ih-hydrogen of cubic structure II using molecular dynamics (software package LAMMPS) and lattice dynamics methods to verify the formation of amorphous layer at the ice Ih-hydrogen hydrate of cubic structure II near the region of thermodynamic stability of ice Ih, but outside the stability of hydrogen hydrate of cubic structure II .
From a practical standpoint, this effect can be used for storage and transport of gases in the form of hydrates in this case the effect of giant saves energy by volume.
The results have demonstrated theoretically that ices Ih and II, Ic can be used for storage and transportation of hydrogen.
[1] R. V. Belosudov, O. S. Subbotin, H. Mizuseki, Y. Kawazoe, and V. R. Belosludov, J. Chem.Phys. 131, 244510 (2009).