Using the face-saturated incomplete cage analysis to quantify the cage compositions and cage linking structures of amorphous phase hydrates

• DOI: 10.1039/c1cp20070d
• Publication Date: 2011-05-25T14:00:16Z
• Authors: Guang-Jun Guo; Yi-Gang Zhang; Chan-Juan Liu; Kai-Hua Li
• Keywords: Cage

Recent advances in the molecular dynamics simulations of spontaneous nucleation and growth methane hydrate show that an amorphous phase is first reached. However, has not been well described, due to insufficient identification cage structures. Here, we develop a method, called "face-saturated incomplete analysis", which can identify all face-saturated cages given system. As result, it found thousands types abundant occupancy states are present hydrate. Moreover, crystallinity evaluated according quantitative calculation linking structures, critical nucleus also estimated on basis clustering analysis for cages.