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Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model
Pinwen Guan, Gregory Houchins, Venkatasubramanian Viswanathan
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for…
Computational Screening of Current Collectors for Enabling Anode-free Lithium Metal Batteries
Vikram Pande, Venkatasubramanian Viswanathan
Lithium metal cells are key towards achieving high specific energy and energy density for electrification of transportation and aviation. Anode-free cells are the limiting case of…
Descriptors for Electrolyte-Renormalized Oxidative Stability of Solvents in Lithium-ion Batteries
Vikram Pande, Venkatasubramanian Viswanathan
Electrolyte stability against oxidation is one of the important factors limiting the development of high energy density batteries. HOMO level of solvent molecules has been successf…
Automation is no barrier to light vehicle electrification
Aniruddh Mohan, Shashank Sripad, Parth Vaishnav +1
Weight, computational load, sensor load, and possibly higher drag may increase the energy use of automated electric vehicles (AEVs) relative to human-driven electric vehicles (EVs)…
Design rules for liquid crystalline electrolytes for enabling dendrite-free lithium metal batteries
Zeeshan Ahmad, Zijian Hong, Venkatasubramanian Viswanathan
Dendrite free electrodeposition of lithium metal is necessary for the adoption of high energy density rechargeable lithium metal batteries. Here, we demonstrate a new mechanism of…
Benchmarking conductivity predictions of the Advanced Electrolyte Model (AEM) for aqueous systems
Adarsh Dave, Kevin L. Gering, Jared M. Mitchell +2
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing el…