PhD: AI-Driven Multiscale Battery Interfaces

Vrije Universiteit Brussel; Belgique; On-site; EUR 22,000 - 33,000; Full time

Job summary

Vrije Universiteit Brussel (VUB) invites applications for a PhD candidate position focused on advanced battery interface design, AI-driven modelling, and multiscale simulation. The project combines atomistic and continuum modelling, supported by machine learning, to engineer solid-solid and solid-liquid interfaces.

Ideal candidates have a Master Degree in a relevant field, strong DFT/MD experience, Python skills, and permission to work in Europe.

Qualifications

• Eligibility: Must have permission to work in Europe
• Strong background in DFT (e.g., VASP, Quantum ESPRESSO)
• Experience in MD simulations (GROMACS or similar)
• Solid programming skills (Python, or similar)
• Excellent communication skills in English
• Must have permission to work in Europe (EU residence, work permit, or equivalent)

Responsibilities

• Perform DFT/AIMD simulations to study interfacial electronic/ionic behavior
• Conduct atomistic MD simulations of battery-relevant interfaces
• Collaborate within a multidisciplinary team and contribute to publications

Skills

DFT

MD simulations

Finite element modelling

Python

English

EU work permit

Education

Master Degree in Computer Science

Master Degree in Engineering

Tools

VASP

Quantum ESPRESSO

GROMACS

Finite element software

Job description

Vrije Universiteit Brussel (VUB) invites applications for a PhD candidate position focused on advanced battery interface design, AI-driven modelling, and multiscale simulation. The project combines atomistic and continuum modelling, supported by machine learning, to engineer solid-solid and solid-liquid interfaces.

Ideal candidates have a Master Degree in a relevant field, strong DFT/MD experience, Python skills, and permission to work in Europe.