Ionic Conductivity in Doped Polymers Studied by Molecular Simulation

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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.