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MULTIScale Modeling and Analysis for Rational Tuning of Solid-state Electrolyte Interphases in next-generation lithium batteries

Objective

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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HORIZON-TMA-MSCA-PF-GF - HORIZON TMA MSCA Postdoctoral Fellowships - Global Fellowships

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(opens in new window) HORIZON-MSCA-2025-PF

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Coordinator

BCAM - BASQUE CENTER FOR APPLIED MATHEMATICS
Net EU contribution

Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.

€ 262 962,00
Address
AL MAZARREDO 14
48009 BILBAO
Spain

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Region
Noreste País Vasco Bizkaia
Activity type
Research Organisations
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Total cost

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Partners (2)

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