Using Multiscale Simulations to Develop Advanced Battery Materials.
BCAM (Basque Center for Applied Mathematics)
Energy and Environment
Lithium-ion batteries (LIBs) have triggered a revolution in portable electronics that has transformed our lifestyle. The steady increase in energy density is allowing the disrupting technology of electric vehicles (EVs), which can potentially enable a future of clean and sustainable human mobility. To reach such lofty goal, it will be necessary to accelerate battery materials discovery by combining experiments with multiscale simulation schemes linking the quantum – atomistic – and mesoscale time and length-scales.
Challenges and goals
In collaboration with CIC energiGUNE, we aim to develop and apply novel computational strategies to understand the microscopic inner-workings of complex battery materials. We also seek to provide machine-learning based algorithms for optimizing their performance. Our greatest challenge involves incorporating quantum mechanical information into accurate atomistic and mesoscale models that run efficiently on typical parallel computing architectures.
Mathematical and computational methods
We use a combination of density functional theory, molecular dynamics, and in-BCAM enhanced sampling techniques such as the generalized shadow hybrid Monte Carlo method, the mix & match Hamiltonian Monte Carlo method and adaptive multistage splitting integrators.
Our methodologies can be run on large-scale parallel computers and are proven to dramatically decrease equilibration times in the atomistic simulation of solid-state systems, while providing the dynamical information critical to assess the performance of battery materials.
Results and Benefits
- Development of quantum-mechanical based force fields for revealing of mechanism of sodium diffusion in cathode material olivine NaFePO4 for Sodium-ion batteries.
- Understanding how different doping strategies affect the performance of solid electrolyte materials, such as Li7La3Zr2O7.
- Modelling the interfacial transport in composite polymer-ceramic solid-state electrolytes.r made software that, although being nowadays the core of the company ordering system, didn’t imply any major changes on their existing ERP.