title: Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydrates.
abstract: Recent advances in the molecular dynamics simulations of spontaneous nucleation and growth of methane hydrate show that an amorphous phase of the hydrate is first reached. However, the amorphous hydrate has not been well described, due to the insufficient identification of cage structures. Here, we develop a method, called "face-saturated incomplete cage analysis", which can identify all face-saturated cages in a given system. As a result, it is found that thousands of cage types and abundant occupancy states are present in the amorphous hydrate. Moreover, the crystallinity of amorphous hydrate is evaluated according to the quantitative calculation of cage linking structures, and the critical nucleus of hydrate is also estimated on the basis of clustering analysis for all face-saturated cages.
authors: Key Laboratory of the Earth's Deep Interior, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029, People's Republic of China. guogj@mail.igcas.ac.cn
authors: Guang-Jun
authors: GJ
authors: Guo
authors: Yi-Gang
authors: YG
authors: Zhang
authors: Chan-Juan
authors: CJ
authors: Liu
authors: Kai-Hua
authors: KH
authors: Li