Ionic Conductivity in Doped Polymers Studied by Molecular Simulation

通过分子模拟研究掺杂聚合物中的离子电导率

• 批准号: 566895-2021
• 负责人: Soldera, ArmandA
• 金额: $ 4.47万
• 依托单位: Université de Sherbrooke
• 依托单位国家: 加拿大
• 项目类别: Alliance Grants
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=748640
• 关键词: Ionic; Conductivity; Doped; Polymers; Studied

The project is aimed at probing a molecular level system constituted of a polymer, ions and dopants, to better grasp the intrinsic ionic conductivity and morphology. Ultimately, we should be able to propose, or at least to guide the synthesis of promising new systems. To reach this goal, we benefit from the fact that we have access to a great number of experimental data acquired by TOTAL through collaborations with teams from Université de Montréal and University of Toronto. Moreover, we bring together different expertise in the simulation domain. During this 2-year project, we thus progressively develop the simulation tools that make our goal doable. The validation step, a mandatory stage during simulation, consists in accurately preparing the model system: PEO / LiTFSI. Two development paths that correspond to the two proposed work plans (WP), are then considered: 1) computing conductivities and 2) unveiling the morphology. Both WP show common features: preparation of the systems, implementation of protocols to get properties of interest, generation of new systems containing different ions or dopants at different concentrations, and with polymers other than PEO. Such axis of development is common to most of the simulation techniques. However, the two proposed WPs differ on the level of details they handle: atomistic and mesoscopic levels for WP1 and WP2, respectively. Both strategies must lead to the same outcome: proposal, or at least a guide to develop, new and more efficient systems. For this, the development of our project takes place over a period of two years, marked by 4 deliverables, involving 1 Ph.D. student, and 2 postdoctoral fellows.

该项目旨在探测由聚合物、离子和掺杂剂构成的分子水平系统，以更好地掌握固有的离子电导率和形态。最终，我们应该能够提出，或者至少指导有前途的新系统的综合。为了实现这一目标，我们得益于道达尔通过与蒙特利尔大学和多伦多大学团队合作获得的大量实验数据。此外，我们汇集了模拟领域的不同专业知识。在这个为期两年的项目中，我们逐步开发了模拟工具，使我们的目标成为可能。验证步骤是仿真期间的强制性阶段，包括准确准备模型系统：PEO / LiTFSI。然后考虑与两个拟议工作计划（WP）相对应的两条发展路径：1）计算电导率和2）揭示形态。两种 WP 都显示出共同的特征：系统的准备、获得感兴趣特性的协议的实施、包含不同离子或不同浓度的掺杂剂以及除 PEO 之外的聚合物的新系统的生成。这种发展轴是大多数模拟技术所共有的。然而，两个拟议的 WP 在处理的细节级别上有所不同：分别是 WP1 和 WP2 的原子级和介观级。两种策略必须产生相同的结果：提案，或者至少是开发新的、更高效的系统的指南。为此，我们项目的开发历时两年，包括 4 个可交付成果，其中包括 1 名博士。学生1名，博士后2名。