Scripts for predicting block copolymer grain-size evolution under non-stationary conditions

The data set contains Mathematica (https://www.wolfram.com/mathematica) scripts that allow computation of grain-size (i.e., in-plane correlation length of line patterns) coarsening pathway in block copolymer thin films undergoing self-assembly under non-stationary conditions. The model can be used to predict the final grain-size (ksi) of a BCP morphology in common BCP processing experiments such solvent vapor annealing (SVA), solvent evaporation annealing (SEA), and other non-stationary annealing experiments, for example, localized laser heating with non-stationary temperature profiles. The input parameters of the model must include the dependence of the instantaneous grain-coarsening rate (R) on BCP concentration (fiBCP) or temperature acquired experimentally (herein taken from DOI: 10.1021/acsmacrolett.1c00677), or derived theoretically. The graphical solution enables computation of the grain-evolution along an arbitrary, continuous pathway over the R(fiBCP,time) space plotted in a 3D plot style. The numerical solution solves a non-linear ODE and computes the final BCP grain-size after annealing interval where BCP concentration varies linearly with time.

本数据集包含可用于计算非稳态条件下自组装嵌段共聚物（BCP）薄膜晶粒尺寸（即线图案的面内关联长度）粗化路径的Mathematica（https://www.wolfram.com/mathematica）脚本。该模型可用于预测常见BCP加工实验中BCP形貌的最终晶粒尺寸（单位：ksi），涵盖溶剂蒸汽退火（SVA）、溶剂蒸发退火（SEA）等典型工艺，以及带有非稳态温度分布的局部激光加热等其他非稳态退火实验。该模型的输入参数必须包含实验测得（本文数据取自DOI: 10.1021/acsmacrolett.1c00677）或理论推导得到的瞬时晶粒粗化速率（R）与BCP浓度（f_iBCP）或温度的依赖关系。其可视化求解模块支持在以三维绘图形式呈现的R(f_iBCP,时间)空间中，沿任意连续路径计算晶粒演化过程。数值求解模块则通过求解非线性常微分方程（ODE），可计算当BCP浓度随时间线性变化时，退火时段结束后的最终BCP晶粒尺寸。