CAREER: A Predictive Modeling Framework for Exploring Process-Structure-Property Relationships in Organic Solar Cells

这项学院早期职业发展(Career)赠款提供资金，用于开发一个数值框架，以模拟基于溶剂的薄膜有机太阳能电池的制造。开发的数值工具将跟踪薄膜形态(即材料分布)随工艺条件(蒸发速度、纺丝速度、退火时间)和结构(混合比、溶剂类型和衬底)的变化。自适应时间步进策略以及区域分解和相关的并行计算工具将被用来解决这个多尺度、多物理的问题。基于图论的思想，将开发一种计算工具来快速分类和表征预测的形态。数值预测将使用现有的显微镜和X射线衍射实验进行验证。高通量模拟将被用来量化和理解溶剂、衬底图案化和蒸发条件对形貌演变和器件性能的影响。如果成功，这项研究的结果将导致有机光伏器件性能的改善。通过提供直接预测和解释中间形貌随时间变化的三维快照的能力，对制造过程中的形态演变的定量分析将加速设计过程。高通量的制备工艺--形貌分析将为合成和设计提供有价值的见解。这项研究涉及制定和解决几个算法和计算问题，这些问题本身就为应用数学和计算机科学做出了贡献。拟议的工作还将教育下一代STEM(科学、技术、工程和数学)学生和以实验为主的有机太阳能电池社区，通过教育模块、短期课程和开源软件，将计算思维与可再生能源研究中的实验分析结合起来。

This Faculty Early Career Development (CAREER) grant provides funding for the development of a numerical framework to model solvent-based fabrication of thin film organic solar cells. The developed numerical tools will track the evolution of the thin-film morphology (i.e. material distribution) as a function of processing conditions (evaporation rate, spinning speed, annealing time) and configuration (blend-ratio, solvent type and substrate). An adaptive time-stepping strategy along with domain-decomposition and associated parallel computing tools will be used to solve this multiscale, multiphysics problem. A computational tool, based on ideas from graph theory, will be developed to rapidly classify and characterize the predicted morphologies. The numerical predictions will be validated using available microscopy and x-ray diffraction experiments. High throughput simulations will be performed to quantify and understand the effects of solvents, substrate patterning and evaporation conditions on morphology evolution and device performance.If successful, the results of this research will lead to improvements in the performance of organic photovoltaic devices. The quantitative analysis of morphology evolution during fabrication will accelerate the design process by delivering the ability to directly predict and interpret time-varying three-dimensional snapshots of intermediate morphologies. The high throughput fabrication process-morphology analysis will provide valuable insights toward synthesis and design. The research involves formulating and solving several algorithmic and computing problems, which provide contributions to applied math and computer science in their own right. The proposed work will also educate the next generation of STEM (science, technology, engineering and mathematics) students and the predominantly experimental organic solar cell community about integrating computational thinking with experimental analysis in renewable energy research through education modules, short courses, and open source software.