Ionic Conductivity in Doped Polymers Studied by Molecular Simulation

该项目旨在探索由聚合物、离子和掺杂剂组成的分子水平体系，以更好地掌握离子的固有电导率和形态。最终，我们应该能够提出，或至少指导有前途的新系统的综合。为了实现这一目标，我们受益于这样一个事实，即我们可以访问道达尔通过与蒙特兰萨塔尔大学和多伦多大学的团队合作获得的大量实验数据。此外，我们汇集了仿真领域的不同专业知识。在这个为期2年的项目中，我们因此逐步开发使我们的目标可行的仿真工具。验证步骤是仿真过程中的一个必要阶段，包括准确准备模型系统：PEO / LiTFSI。然后考虑对应于两个提议的工作计划（WP）的两个开发路径：1)计算电导率和2)揭示形态。这两个WP都有共同的特点：系统的制备，获得感兴趣的性能的协议的实施，生成含有不同浓度的不同离子或掺杂剂的新系统，以及使用除PEO以外的聚合物。这样的发展轴是大多数模拟技术的共同之处。然而，这两种被提出的WPs在它们处理的细节水平上有所不同：分别是WP1和WP2的原子和介观水平。这两种战略必须产生相同的结果：提出或至少提供开发更有效的新系统的指南。为此，我们的项目在两年的时间里进行了开发，有4个成果，其中包括1名博士生和2名博士后。

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.