The Modelling and Simulation in Materials Science (MSLMS) group of Prof. Elena Akhmatskaya develops, adapts, and applies novel algorithms to the study of advanced materials for energy storage and biological applications. We are looking for an enthusiastic predoctoral candidate with the ambition to contribute to the emerging field of multiscale modeling of battery materials.

This work is framed within the Basque government-funded CICE21 project, in which four agents of the Basque Science, Technology, and Innovation Network (including BCAM) are involved. The purpose of CICE21 is to make realistic in-silico predictions capable of contributing significantly to the development of materials and cell architectures for future generation industrial battery prototypes. In BCAM, we will be focusing on the atomistic modeling of electrode/electrolyte interfaces in Li-ion batteries, employing reaxFF interatomic potentials and using the latest efficient simulations methodologies developed in the group. The project will focus on liquid organic electrolytes and graphite and Li metal anodes. The researcher will characterize the kinetic and thermodynamic properties of the Solid Electrolyte Interface (SEI) in several electrode/electrolyte combinations and the way in which chemical and environmental variables affect them. The extracted parameters will be incorporated into continuous models developed by our collaborators, leading to a truly multiscale representation of the electrochemical cells.

We are looking for talented individuals with an M.Sc. or equivalent degree in Chemistry, Physics, Materials Science, or Engineering interested in a 3 yrs funded Ph.D. The preferred candidate will have:

- Background knowledge of atomistic simulation methods such as Molecular Dynamics and Monte Carlo simulations in materials science.                                                                                                  - Programming skills in Python and/or C++.

- Demonstrated ability to work independently and as part of a collaborative research team.
- Ability to present and publish research outcomes in spoken (talks) and written (papers) form.
- Ability to effectively communicate and present research ideas to researchers and stakeholders with different backgrounds.

Desirable skills are:

- Familiarity with the fundamentals of electrochemistry and Li-ion batteries.
- Knowledge of Density Functional Theory.
- Familiarity with GROMACS/LAMMPS/VASP/Quantum ESPRESSO.

Fluency in spoken and written English is a must. Interested candidates should their CVs and the names of 2 referees to Prof. Elena Akhmatskaya ([email protected]) with cc. to Dr. Mauricio Rincón Bonilla ([email protected]). We are looking for candidates ASAP.