Complete electrification of transportation and aviation requires more energy-dense batteries and requires a much more rapid design iteration loop.[1,2] Computation and data will play a crucial role towards achieving this goal. The design of Li-ion batteries components - anode, electrolyte and cathode require simulation capabilities at varying length and time scales. Here, we will discuss our group's progress in using first-principles modeling and data-driven methods for designing liquid electrolytes, solid electrolytes and cathodes. We highlight the importance of open source methods, especially in the context of phase-field modeling for describing Li metal based anodes. We will show the crucial role played by a tight integration between atomic scale and continuum scale simulations to identify material targets for various use-cases. We believe that a vertically integrated modeling approach is necessary to enable rapid development of next-generation Li-ion batteries to power electric semitrucks and aircrafts.

[1] S. Sripad, V. Viswanathan, J. Electrochem. Soc. 164 (11), E3635-E3646.
[2] S. Sripad, V. Viswanathan, ACS Energy Lett. 2 (7), 1669-1673.