Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations
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An extended electrochemical stability window of 3.86 V is achieved at 12 mol kg −1 aqueous polymer electrolyte enabled 3 V full cells with an unprecedented high initial CE of 90.50% and average CE of 99.97%.
Here, we develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.
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In this project, the best material and processes that we have available now are used build a pump for validation testing and to be able to provide a quotation for a pump for the Gen3 CSP Phase 3 test facility. Enough high temperature and aged material data is collected to be able to safely design a pump with a high level of confidence of good performance. Manufacturing processes for the nano-composite material including spray coating and joining methods are investigated. These processes enable application of this novel material to pump components.
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