采用经典的NVT系综分子动力学方法模拟研究在不同温度下晶穴占有率对甲烷水合物晶体结构稳定性的影响。模拟显示高晶穴占有率和低温均有利于甲烷水合物晶体结构的稳定。在NVT系综模拟条件下,当晶穴占有率θ=100%甲烷水合物晶体可以在较高的温度下稳定存在;当θ>37.5%,在适宜的温度下可以稳定存在;较低的温度可使空甲烷水合物笼形结构稳定。 The influence of crystal occupancy on the crystal structure stability of methane hydrate at different temperatures was simulated by the classical NVT series molecular dynamics method. The simulation shows that the occupancy rate of high crystal points and the low temperature are favorable for the stability of the crystal structure of methane hydrate. Under the condition of NVT ensemble simulation, when the crystal occupancy rate θ = 100%, the methane hydrate crystal can exist stably at a higher temperature; when θ> 37.5%, it can stably exist at a suitable temperature; and the lower temperature Can empty methane hydrate cage structure is stable.