PhD student _MSCA-DN e-ChemIn (DC5): In-silico reconstruction of solid-liquid and solid-solid electrochemical interfaces at the nanoscale BCAM - Basque Center for Applied Mathematics in Spain

BCAM - Basque Center for Applied Mathematics is offering a fully funded PhD position within the MSCA Doctoral Network e-ChemIn (DC5) in Bilbao, Spain. The project focuses on the in-silico reconstruction of solid-liquid and solid-solid electrochemical interfaces at the nanoscale, with applications in energy storage and conversion devices such as Na-ion batteries and catalytic systems for water oxidation.

The doctoral research will develop inverse modelling and optimization methods that combine experimental data with advanced atomistic simulation techniques. The project will use Bayesian sampling, generalized hybrid Monte Carlo methods, and adaptive integration to build detailed 3D representations of complex interfaces. Experimental inputs include spectroscopy data (XPS, SAX, SXRD), high-resolution microscopy (EELS, TEM), and NMR measurements. The goal is to produce open-source, user-friendly software and high-fidelity atomistic models that go beyond idealized surfaces to capture interface chemistry, morphology, heterogeneity, and surface corrugation.

The selected candidate will be enrolled in a PhD program at the University of the Basque Country (EHU) while carrying out research at BCAM in Bilbao. The network includes supervision and secondment opportunities with researchers at BCAM, EHU, KTH Royal Institute of Technology, CIC energiGUNE, and the Leibniz Institute for New Materials. Supervisors and academic contacts listed for the project are Prof. Elena Akhmatskaya, Prof. Amaia Saracibar, Dr. M.R. Bonilla, Prof. S. Dvinskikh, and Prof. J. Carrasco.

Eligibility is restricted to candidates who do not already hold a doctoral degree and who have not spent more than 12 months in Spain during the 36 months before recruitment. A Master’s degree or equivalent in Applied Mathematics, Physics, Computational Chemistry, or a closely related field is required. Strong English skills are mandatory. Applicants should have experience with Molecular Dynamics, Monte Carlo methods, free energy methods, Bayesian inference, data science, machine learning, and scientific programming in C++, Python, and/or Julia. Knowledge of electrochemistry and materials science is desirable.

The position is funded for 36 months under Horizon Europe MSCA Doctoral Network rules. Funding includes a living allowance, a mobility allowance of €710/month, and, where applicable, a family allowance of €660/month, plus social security coverage, training, networking, secondments, and career development support. The anticipated start date is between 2026-11-01 and 2027-04-01.

Applications must be submitted through the BCAM job portal. Required documents are a CV including residence and main activity history for the last three years, a motivation letter, copies of academic degrees, and contact details of three referees. Deadline: 2026-09-20 23:59 (Europe/Madrid).