基于动力学蒙特卡洛方法的溶解扩散仿真可视化

Visualization of Solution- Diffusion Simulation Based on KMC Method

动力学蒙特卡洛方法(KMC)常被用来对化学反应、材料变化等进行仿真,基于该方法对溶解扩散问题进行模拟与核废物的处理和环境安全密切相关。分子模拟软件在对溶解扩散模拟时存在建立反应规则耗费时间成本过大、参数选择不合适而导致作业盲计算等问题。提出一种基于动力学蒙卡动态标记语言(KMCDL)和动力学蒙卡模拟可视化系统(KMCViewer)。实验结果显示该系统可以有效简化基于KMC方法溶解扩散模拟的实现,提高分析效率,降低分析难度。

Kinetics Monte Carlo( KMC)method is often used to simulate chemical reaction,material changing,etc. The solution - diffusion simulation which based on KMC method is closely related with nu-clear waste treatment and environmental safety. At present,there are some problems while using existing software to simulate solution - diffusion,for example,simulation rules building will cost too much time, bad arguments will cause blind computing. To solve the above problems,proposed a KMC simulation vi-sualization system based on KMC dynamic markup language. Finally,experiments show the system can simplify the realization of solution - diffusion simulation based KMC method,make analysis more efficient and simple.