Joint Institute for High Temperatures of RAS, 125412 Moscow, Russia.
J Chem Phys. 2012 Jan 28;136(4):044523. doi: 10.1063/1.3679860.
Melting and decay of the superheated sI methane structure are studied using molecular dynamics simulation. The melting curve is calculated by the direct coexistence simulations in a wide range of pressures up to 5000 bar for the SPC/E, TIP4P/2005 and TIP4P/Ice water models and the united-atom model for methane. We locate the kinetic stability boundary of the superheated metastable sI structure that is found to be surprisingly high comparing with the predictions based on the classical nucleation theory.
采用分子动力学模拟研究了过冷 sI 甲烷结构的熔融和分解。通过在很宽的压力范围内（高达 5000 巴）进行直接共存模拟，计算了 SPC/E、TIP4P/2005 和 TIP4P/Ice 水模型以及甲烷的统一原子模型的熔融曲线。我们定位了过冷亚稳 sI 结构的动力学稳定性边界，与基于经典成核理论的预测相比，发现该边界非常高。
