polymer结晶过程球晶生长的粗粒元胞自动机模拟
Coarse-grained cellular automaton simulation of spherulite growth during polymer crystallization
摘要：
介绍了一种三维元胞自动机模型，用于在介观尺度上预测聚合物中球晶生长现象。自动机在时间、实空间和方向空间上是离散的。根据Hoffman-Lauritzen球晶膨胀的次级表面成核和生长理论，制定了动力学。它用于计算每个网格点的切换概率，作为其先前状态和相邻网格点的状态的函数。实际的切换决策是通过使用蒙特卡罗步骤评估本地切换概率。的增长规则的比例的局部和最大的界面能，局部和最大发生的吉布斯自由能的转变，局部和最大发生的温度，并通过网格点的间距。实验输入数据的使用提供了一个实时的时间和空间尺度。
英文摘要：
The work introduces a 3D cellular automaton model for the spatial and crystallographic prediction of spherulite growth phenomena in polymers at the mesoscopic scale. The automaton is discrete in time, real space, and orientation space. The kinetics is formulated according to the Hoffman-Lauritzen secondary surface nucleation and growth theory for spherulite expansion. It is used to calculate the switching probability of each grid point as a function of its previous state and the state of the neighboring grid points. The actual switching decision is made by evaluating the local switching probability using a Monte Carlo step. The growth rule is scaled by the ratio of the local and the maximum interface energies, the local and maximum occurring Gibbs free energy of transformation, the local and maximum occurring temperature, and by the spacing of the grid points. The use of experimental input data provides a real time and space scale.
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