Gas Storage Materials by Ice at Ordinary Temperatures and Pressures

确定了具有复杂客体成分的包合物水合物的形成和稳定性的热力学条件，特别强调了水合物用作各种气体储存剂的可能性。在较宽的压力-温度范围内，我们使用原始方法对不同结构的各种冰和水合物的结构、动力学和热力学性质进行了原子级理论建模。研究了客体分子对不同结构水合物主晶格的影响，目的是估计水合物相中的气体含量，以高含量水合物为目标。对气体包合物水合物保持自保存效果的可能性也进行了研究。

The thermodynamic conditions for the formation and stability of clathrate hydrates with complex guest compositions have been determined, with a special emphasis on the possibility of hydrates used as agents for storage of various gases. Over a wide pressure-temperature range, we performed atomistic-level theoretical modeling of structural, dynamical, and thermodynamic properties of various ices and hydrates with differing structures, using our original approach. The influence of the guest molecules on the host lattice of hydrates of differing structure have been examined, with the aim of estimating gas content in the hydrate phase, targeting high contents. The possibility of maintaining self-preservation effects for gas clathrate hydrates has been also investigated.