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首页> 中文期刊> 《高校化学工程学报》 >可降解高聚物的降解跨尺度建模研究

可降解高聚物的降解跨尺度建模研究

         
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摘要

Biodegradable polymers have attracted great interests for their wide applications. Modeling of degradation process is limited within conditions like microscopic, mesoscopic or macroscopic scales, or continuous/discrete and stochastic/certain processes due to the complexity of the degradation process. A new Cellular Monte Carlo Automata method (CMCA) based on Monte Carlo method and Cellular Automata algorithm was studied, which integrated discrete and continuous, stochastic and certain conditions under different scales. The continuous problem was divided by cellular, the stochastic event was implemented by probability, and the evolution was updated by cellular iterations to reveal the degradation process from micro, mesoscopic to macroscopic dimensions. The concrete steps and the executive algorithm are explained in detail and the polyactic acid plate is used as an example. The calculation results prove the applicability of the model.%可降解聚合物由于其良好的应用前景吸引了广大科研工作者的兴趣。但降解过程复杂，使得建立降解过程的模型研究总是局限于某些片段。如在尺度上或微观、或宏观；研究方法上或离散、或连续；模型也或随机或确定。本文在蒙特卡洛方法、元胞自动机方法基础上提出新的建模思路，即将不同尺度上离散化与连续性相耦合、随机性与确定性相耦合的元胞蒙特卡洛自动机方法(CMCA)。将连续问题以元胞的方法进行离散，在不同元胞上以概率实现随机事件的发生，由元胞的更新迭代进行演化，揭示了从微介观到宏观的降解变化过程。本文对具体的步骤和执行算法进行了详细的解释，并以聚乳酸盘进行实例计算，计算结果表明建模方法正确。

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