MULTIScale Modeling and Analysis for Rational Tuning of Solid-state Electrolyte Interphases in next-generation lithium batteries
The transition toward a carbon-neutral society, as targeted by the European Commission with a 55% reduction in greenhouse gas emissions by 2030, demands next-generation batteries that outperform current technologies. Achieving high energy/power densities while ensuring safety, durability, and sustainability calls for a deeper understanding of internal processes, particularly the solid electrolyte interphase (SEI), which critically governs performance and stability. Yet, the lithium metal/inorganic solid-state electrolyte (LM/ISSE) interface remains poorly understood, largely due to the historical focus on liquid electrolytes. MULTI-SMARTSEI addresses this challenge by developing an open-source multiscale framework that combines first-principles DFT/AIMD calculations, MLPs for large-scale molecular dynamics, enhanced sampling techniques (GHMC), and kinetic Monte Carlo modeling. This approach will connect atomistic chemistry, nanoscale/mesoscale dynamics to macroscopic battery behavior. Particular emphasis will be placed on identifying the mechanisms that govern SEI growth, and long-term degradation in solid-state systems, and on elucidating how these processes determine the overall efficiency and reliability of solid-state batteries (SSBs). The ultimate objective is to establish design rules for stable, high-performance interfaces that enable safer and more sustainable SSBs. The outgoing-phase host leads one of the world’s most recognized groups in battery interfacial chemistry and SEI modeling, providing a unique environment for advancing multiscale methodologies. The returning-phase host will contribute expertise in mathematical modeling and numerical simulation, while the applicant brings a background in modeling ISSEs, ensuring a well-integrated and high-impact research effort. This project will advance the fundamental understanding of SSBs, support Europe’s energy transition goals, and position the applicant as a future leader in sustainable energy research.
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Imported from OpenAIRE Spain | Grant 101270044.
Open sourceOverview
Grant agreement 101270044 | MULTI-SMARTSEI
Open sourceThe transition toward a carbon-neutral society, as targeted by the European Commission with a 55% reduction in greenhouse gas emissions by 2030, demands next-generation batteries that outperform current technologies. Achieving high energy/power densities while ensuring safety, durability, and sustainability calls for a deeper understanding of internal processes, particularly the solid electrolyte interphase (SEI), which critically governs performance and stability. Yet, the lithium metal/inorganic solid-state electrolyte (LM/ISSE) interface remains poorly understood, largely due to the historical focus on liquid electrolytes. MULTI-SMARTSEI addresses this challenge by developing an open-source multiscale framework that combines first-principles DFT/AIMD calculations, MLPs for large-scale molecular dynamics, enhanced sampling techniques (GHMC), and kinetic Monte Carlo modeling. This approach will connect atomistic chemistry, nanoscale/mesoscale dynamics to macroscopic battery behavior. Particular emphasis will be placed on identifying the mechanisms that govern SEI growth, and long-term degradation in solid-state systems, and on elucidating how these processes determine the overall efficiency and reliability of solid-state batteries (SSBs). The ultimate objective is to establish design rules for stable, high-performance interfaces that enable safer and more sustainable SSBs. The outgoing-phase host leads one of the world’s most recognized groups in battery interfacial chemistry and SEI modeling, providing a unique environment for advancing multiscale methodologies. The returning-phase host will contribute expertise in mathematical modeling and numerical simulation, while the applicant brings a background in modeling ISSEs, ensuring a well-integrated and high-impact research effort. This project will advance the fundamental understanding of SSBs, support Europe’s energy transition goals, and position the applicant as a future leader in sustainable energy research.