BRIGE: Understanding Multiphase Architecture in Li-ion Batteries through Multiscale Modeling

ECCS-1125588 PI：FuqiangLiu机构：University of Texas at Arlington标题：BRIGE：Understanding Multiphase Architecture in Li-ion Batteries through Multisale Modeling摘要智力优势：本BRIGE项目的研究目标是通过集成的多尺度建模方法探索Li-ion Batteries电极的多相结构。这些研究将更详细地揭示电极传输过程的局限性，从而提供如何改善缓慢物质传输的策略，从而提高电池容量。为实现这一目标，计划开展的研究活动包括：（1）开发锂离子电极材料中的输运、电化学反应和相变的三维多尺度模型。将单电池连续对流扩散模型、随机微观结构重构、结构水平统计分析、单颗粒相变和实验验证耦合在一起;（2）预测数值重构电极的电化学行为并通过非原位和原位实验验证模型。经验证的多尺度模型将被应用于从SEM/TEM图像重建的电池电极结构的深入探索和量化。 更广泛的影响：计划中的研究将为锂离子电池电极的多相结构提供迄今为止无法实现的微观见解。这项工作的结果将导致进一步开发有效储能的新型结构和工艺的重大飞跃。拟议的研究工作与教育活动相结合，其目标既包括研究生和本科生，也包括高中生以及少数民族和代表性不足的群体（女性、非裔美国人、西班牙裔和残疾人）。西班牙裔学生是德克萨斯大学阿灵顿分校增长最快的学生群体，他们将被招募参加暑期课程，PI将指导他们在工程和能源领域的学术生涯。将创建一套用于各种课程的交互式数值模型。将建立一个互动的虚拟纳米能源模拟数据库和实验演示库的综合努力，以展示研究，并使学生完全沉浸在定义科学和工程的发现过程中。将为K-12学生开发一个关于电化学能源的互动夏令营，并结合基于网络的虚拟实验室，以提高学生对能源储存领域的认识，并保持他们在工程方面的积极性。

ECCS-1125588PI: FuqiangLiuInstitution: University of Texas at ArlingtonTitle: BRIGE: Understanding Multiphase Architecture in Li-ion Batteries through Multiscale ModelingABSTRACTIntellectual Merit: The research objective of this BRIGE project is to explore the multiphase architecture of Li-ion battery electrodes through an integrated multiscale modeling approach. Such studies will reveal limitation of the electrode transport processes in greater details and thus provide strategies on how to improve the sluggish species transport and therefore battery capacity. In pursue of the goals, the planned research activities include: (1) developing a 3D multiscale model of transport, electrochemical reaction, and phase transformation in Li-ion electrode materials. The single-cell continuum convection-diffusion model, stochastic microstructure reconstruction, structure-level statistical analysis, single particle phase transformation, and experimental validation will be coupled together; and (2) predicting electrochemical behavior of numerically reconstructed electrodes and validating the model with ex situ and in situ experiments. The validated multiscale model will be applied to in-depth exploration and quantification of the battery electrode architectures reconstructed from SEM/TEM images. Broader Impacts: The planed research will provide a heretofore inaccessible, microscopic insight to the multiphase architectures of Li-ion battery electrodes. Results of this work will result in a significant leap in further development of novel structures and processes for efficient energy storage. The proposed research efforts are integrated with education activities, which target both graduate and undergraduate students, but also high school students as well as minority and underrepresented groups (female, African American, Hispanic and disabled). Hispanic students, which are the fastest growing student segment at the University of Texas at Arlington, will be recruited to attend summer programs, and the PI will mentor them for academic careers in the field of engineering and energy. A suite of interactive numerical models for use in a variety of courses will be created. A combined effort of an interactive virtual nano-energy simulation database and experimental demonstration library will be set up to showcase the research and fully immerse students in the discovery process that defines science and engineering. An interactive summer camp on Electrochemical Energy for K-12 students, in conjunction with the Web-based virtual laboratory, will be developed to raise students awareness in the area of energy storage and to keep them motivated in engineering.