Decoupled Ion-Conduction Mechanism of Protein-based Electrolytes: Simulation and Experimental Studies

在当今的能源供应市场中，对高性能和安全电池的需求越来越大。开发先进的固体电解质来取代液体电解质对于实现更高的能量密度和更安全的汽车电池至关重要。传统的固体聚合物电解质因其易于加工和成本效益而受到极大的关注，但其导电性低且机械性能恶化。在这个项目中，将研究一种天然存在的蛋白质（大豆中的大豆）作为电解质基质来取代传统的聚合物。该项目将研究潜在的离子传导机制，以了解如何在蛋白质基固体电解质中同时实现优异的电化学和机械性能。到目前为止，这类材料还没有被充分研究用于储能应用。该项目的成果将是离子传导机制的基础知识，这对于产生新的电池材料和设计下一代储能设备至关重要。该项目还将对相关领域产生更广泛的影响，如全固态电化学器件和“绿色可持续”功能生物材料。本基础研究项目的主要目标是通过分子模拟和实验相结合的方法，研究解耦离子传导机制以及高性能蛋白质基固体电解质的制备和表征。蛋白质基固体电解质将同时具有优异的电化学和力学性能。分子动力学模拟将被应用于识别和量化不同的贡献离子传导。该项目的实验平台将使基于蛋白质的聚合物固体电解质从材料制造、表征到性能评估的连贯研究成为可能。模拟将提供分子相互作用和结构重组的详细信息，这将指导在制造过程中的实验。本项目的目标包括：(1)通过原子模拟研究离子传导机制；(2)研究不同制备条件下蛋白质复合物的相互作用和结构；(3)最终固体聚合物电解质的性能表征与评价，并建立构效关系。本研究的智力价值在于：深化了对新的离子传导机制的基本认识，为制造先进的固体电解质开辟了新的研究途径，并将机制扩展到其他天然和合成蛋白质。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

High performance and safe batteries are increasingly demanded in today's energy supply markets. Developing advanced solid electrolytes to replace liquid electrolytes is critical for fulfillment of higher energy density and safer batteries for automotive applications. Conventional solid polymer electrolytes are of great interest owing to their processing ease and cost-effectiveness but suffer from low conductivity and deteriorated mechanical properties. In this project, a naturally occurring protein (soy from soybeans) will be studied as the electrolyte matrix to replace the conventional polymers. The project will study underlying ion conduction mechanisms to understand how both excellent electrochemical and mechanical properties can be simultaneously achieved in protein-based solid electrolytes. This family of materials have not been sufficiently studied to date for the energy storage application. The outcome of this project will be fundamental knowledge of the ion-conduction mechanisms that are critical for generating new battery materials and designing next generation of energy storage devices. This project will also have broader impacts on related fields, such as all-solid-state electrochemical devices and 'green and sustainable' functional biomaterials. The primary goal of the this fundamental research project is to study the decoupled ion-conduction mechanism and fabrication and characterization of high-performance protein-based solid electrolytes through a combination of molecular simulations and experiments. The protein-based solid electrolytes will simultaneously have both excellent electrochemical and mechanical properties. The molecular dynamic simulations will be applied to identify and to quantify different contributions to the ion-conduction. The experimental platform from this project will enable coherent investigation from material fabrication, characterization to performance evaluation of the protein-based polymeric solid electrolytes. The simulations will provide detailed information on molecular interactions and structural reorganizations, which will guide experiments during the fabrication process. The objectives of this project include: (1) investigation of ion-conduction mechanisms through atomistic simulations; (2) study of interactions and structures of protein-ion complex under different fabrication conditions; (3) characterization and evaluation of the properties of the final solid polymeric electrolytes and establishment of structure-property relationships. The intellectual merits of this research are: deepening fundamental understanding of new ion-conduction mechanisms, initiating a new study route for fabrication of advanced solid electrolytes and extending the mechanisms to other natural and synthetic proteins.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.