Key Laboratory of Petroleum Resource Research, Institute of Geology and Geophysics, Chinese Academy of Sciences, Beijing 100029, China.
Phys Chem Chem Phys. 2018 Oct 3;20(38):24535-24538. doi: 10.1039/c8cp04466j.
By investigating the aqueous solution properties of several hydrate guests with molecular simulations, we find that with increasing guest concentration, the guest's hydration shell becomes more ordered and the system entropy decreases. A common critical value of the self-diffusion coefficient of different guest molecules is identified, below which hydrates will nucleate very readily.
通过分子模拟研究几种水合客体在水溶液中的性质，我们发现随着客体浓度的增加，客体的水合壳变得更加有序，系统熵减小。不同客体分子自扩散系数的一个共同临界值被确定，低于该值水合物将很容易成核。
