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分子的扩散行为是微观化学的重要研究领域.影响扩散行为的因素很多,但是目前各个因素的具体影响效果还不明确.作者基于随机行走理论建立了分子在二维空间的扩散模型,依据此模型自主开发了模拟软件以及数据分析系统,并利用该模拟软件系统研究了势垒、横向速度等因素对扩散行为的影响,验证了该模型的可靠性,证明根据该模型可以得到和实验、理论相吻合的结果.该软件有望成为模拟微观化学扩散行为的潜在平台,如电化学以及膜过滤过程中的扩散.
The diffusion behavior of molecules is an important research field of micro-chemistry.A lot of factors affect the diffusion behavior, but the specific effect of each factor is not yet clear.According to the random walk theory, the author establishes a diffusion model of molecules in two-dimensional space, The simulation software and data analysis system have been developed independently. The influence of barrier and lateral velocity on the diffusion behavior has been studied by using the simulation software system. The reliability of the model has been verified. It is proved that the model can be obtained according to the experimental and theoretical phase The result is an agreement, and the software is expected to be a potential platform for simulating micro-chemical diffusion behavior such as electrochemistry and diffusion during membrane filtration.