BCAM - Basque Center of Applied MathematicsOrganisation/Company BCAM - Basque Center of Applied Mathematics Research Field Physics » Computational physics Physics » Statistical physics Chemistry » Molecular chemistry Computer science » 3 D modelling Computer science » Modelling tools Computer science » Programming Engineering » Materials engineering Researcher Profile First Stage Researcher (R1) Positions PhD Positions Application Deadline 20 Sep 2026 - 23:59 (Europe/Madrid) Country Spain Type of Contract Temporary Job Status Full-time Hours Per Week 40 Offer Starting Date 1 Nov 2026 Is the job funded through the EU Research Framework Programme? Horizon Europe - MSCA Reference Number DC5 Marie Curie Grant Agreement Number 101311389 Is the Job related to staff position within a Research Infrastructure? YesOffer DescriptionObjectiveThe aim of this project is developing inverse modelling and optimization techniques that leverage experimental data to construct detailed 3D representations of complex interfaces in energy storage and conversion devices at the atomistic level.



These include solid-liquid (S-L) interfaces (e.g., between carbonaceous anodes and ionic liquid electrolytes in next-generation Na-ion batteries), and the solid-solid (S-S) interfaces (e.g., between metal oxide catalysts and carbon support materials to improve catalytic performance in water oxidation reactions). To achieve this goal, we will leverage BCAM's enhanced Bayesian sampling techniques, generalized hybrid Monte Carlo (MC) schemes, and adaptive integration methods designed to accelerate atomistic simulations. The approach to be developed will initially integrate spectroscopy data (XPS, SAX, SXRD) to generate candidate structures for S-S and S-L interfaces, which are subsequently refined using high-resolution microscopy (EELS, TEM) and NMR measurements. We will then deploy these refined, high-fidelity models to analyse the structural evolution of materials during electrochemical processes and t

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