MSCA-DN e-ChemIn (DC5): In-silico reconstruction of solidliquid and solid-solid electrochemical interfaces at the nanoscale

BCAM - Basque Center for Applied Mathematics; España; On-site; PHP 2,025,000 - 2,603,000; Full time

Benefits offered by this job

Mobility allowance €710/month

Family allowance €660/month

Tax exemption up to 30% in Bizkaia

Job summary

BCAM - Basque Center for Applied Mathematics in Bilbao, Spain, seeks a Early-Stage Researcher (PhD) to develop inverse modelling and optimization techniques for detailed 3D representations of complex interfaces in energy storage and conversion devices at the atomistic level.

The project will leverage Bayesian sampling, MC schemes, and adaptive integration, integrating spectroscopy data to generate candidate structures refined by high-resolution microscopy and NMR measurements.

Qualifications

• Experience with atomistic or particle simulations: Molecular Dynamics, Monte Carlo, and free energy methods.
• Strong knowledge of Bayesian inference, data science and machine learning.
• Experience in scientific computing in C++, Python, or Julia.
• Knowledge of electrochemistry and materials science is desirable.
• Ability to work in an international, multi-disciplinary team.

Responsibilities

• Develop inverse modelling and optimization techniques to generate 3D representations of interfaces.
• Integrate spectroscopy data (XPS, SAX, SXRD) to generate candidate structures.
• Refine models using high-resolution microscopy and NMR measurements.
• Collaborate within an international, multi-disciplinary team.
• Analyze interfacial ionic transport and structural evolution during electrochemical processes.

Skills

Molecular Dynamics

Monte Carlo

Free energy methods

Bayesian inference

Data science

Machine learning

C++

Python

Julia

Electrochemistry

Materials science

Teamwork

Education

Master's degree in Applied Mathematics, Physics, Computational Chemistry or closely related disciplines

Tools

C++

Python

Julia

Job description

Organisation/Company BCAM - Basque Center for Applied Mathematics Research Field Mathematics Researcher Profile First Stage Researcher (R1) Application Deadline 20 Sep 2026 - 23:59 (UTC) Country Spain Type of Contract Temporary Job Status Full-time Hours Per Week full time Offer Starting Date 1 Nov 2026 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No

Offer Description

The 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 (SL)
interfaces (e.g., between carbonaceous anodes and ionic liquid
electrolytes in next-generation Na-ion batteries), and the solid-solid (SS)
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 to characterize interfacial ionic transport.

Requirements

Skills/Qualifications

Experience with atomistic or particle simulations methods:

Molecular Dynamics, Monte Carlo schemes, free energy
methods.

• Good knowledge of Bayesian inference, data science, and machine learning.
• Experience in scientific computing in C++, Python, and/or Julia.
• Knowledge of electrochemistry and materials science (desirable).
• Ability to work as a member of an international, multi-disciplinary team.

Specific Requirements

Applicants must not already hold a doctoral degree at the date of
recruitment and must not have resided or carried out their main
activity (work, studies, etc.) in Spain for more than 12 months in the
36 months immediately before the recruitment date.
Eligibility will be verified at the time of recruitment.
Master s degree or equivalent in Applied Mathematics, Physics,
Computational Chemistry or closely related disciplines.

Additional Information

The salary will comply with the rules of the 2025 MSCA Doctoral Network
program under Horizon Europe and consists of:

• a living allowance (country correction coefficient applies),
• a mobility allowance (€710/month),
• and, if applicable, a family allowance (€660/month).
• Skilled workers who have not been fiscal residents in Spain for the last 5 years can enjoy a 30% tax exemption on their salary in Bizkaia for up to 10 years.

All amounts are subject to national taxation and social security regulations.

Social Security coverage

• Training, Networking and secondment opportunities
• Career Development plan

The position is funded for 36 months under the MSCA Doctoral Network.

The total contract duration is 36 months.

Number of offers available 1 Company/Institute The Basque Center for Applied Mathematics (BCAM) Country Spain State/Province Bizkaia City Bilbao Postal Code E48009 Street Alda. Mazarredo, 14