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本文在三种系综(NVT、NpT和NVE)、不同温度下进行甲烷水合物分解模拟.NVE体系与外界绝热,传热阻碍较大;NVT和NpT中,分解产生的显热会很快移除,传质作用占主导地位.通过对比,对CH4水合物分解过程的动力学特征、气泡现象和扩散效应分别进行了解释,并提出了围绕气泡现象的三个分解阶段.考虑到气泡对局部扩散的影响,模拟中将体系划分为8个不同区域,研究局部均方位移和扩散系数,并提出了初步的扩散-气泡动力学模型.“,”Decomposition processes of CH4 hydrated are compared in this paper,based on different ensembles and temperatures.In NVE ensemble,the system is adiabatic,and hence there is a high level of heat transfer resistance.However,the latent heat for hydrate decomposition is always removed immediately from the thermostat in NVT and NpT ensemble,so the effect of mass transfer is more significant.By comparison,the dynamics behavior,bubble phenomenon,and diffusion effect during the decomposition of CH4 hydrate are illustrated,and the three stages of decomposition concerning bubble phenomenon are represented.Depending on the effect of bubbles on the local diffusion,in this paper,the system is divided into 8 different regions to investigate the local MSD and diffusion coefficient.Furthermore,a primary diffusion-bubble kinetics model is proposed.