基于蒙特卡罗模拟的离子导体热力学与动力学特性

刘金平, 蒲博伟, 邹喆乂, 李铭清, 丁昱清, 任元, 罗亚桥, 李杰, 李亚捷, 王达, 何冰, 施思齐

Investigating thermodynamic and kinetic properties of ionic conductors via Monte Carlo simulation

Jinping LIU, Bowei PU, Zheyi ZOU, Mingqing LI, Yuqing DING, Yuan REN, Yaqiao LUO, Jie LI, Yajie LI, Da WANG, Bing HE, Siqi SHI

图4 MC模拟的一般步骤，图中列举了MC样本数据的生成过程，蓝色一般为动力学模拟需要的模块，橙色一般为热力学模拟需要的模块，绿色为两者通用模块，灰色是其他模拟中可能存在的模块(此处粒子包含带电离子与其他粒子，具体到离子导体中将用离子描述)

Fig. 4 General steps of MC simulation, in which listed the calculation process of MC sample data. Blue box is the module required by dynamic simulation, orange box is the module required by thermodynamic simulation, green box is the common module of the both, and gray box represent modules that exist in other simulation(Here, particles include charged ions and other particles, which will be described as ions in ionic conductors)