期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 14, 页码 8870-8876出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp00098j
关键词
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资金
- National Natural Science Foundation of China [41372059, 41020134003]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB10020301]
The results of six high-precision constant energy molecular dynamics (MD) simulations initiated from methane-water systems equilibrated at 80 MPa and 250 K indicate that methane hydrates can nucleate via multiple pathways. Five trajectories nucleate to an amorphous solid. One trajectory nucleates to a structure-I hydrate template with long-range order which spans the simulation box across periodic boundaries despite the presence of several defects. While experimental and simulation data for hydrate nucleation with different time-and length-scales suggest that there may exist multiple pathways for nucleation, including metastable intermediates and the direct formation of the globally-stable phase, this work provides the most compelling evidence that direct formation to the globally stable crystalline phase is one of the multiple pathways available for hydrate nucleation.
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