Urgent PhD Position - Battery Interface design using AI-driven modelling and multiscle simulations.

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

Organisation/Company Vrije Universiteit Brussel Department Materials and Chemistry (MACH) Research Field Computer science Engineering Researcher Profile First Stage Researcher (R1) Positions PhD Positions Application Deadline 22 Nov 2026 - 23:00 (Europe/Brussels) Country Belgium Type of Contract Temporary Job Status Full-time Hours Per Week 38 Offer Starting Date 1 Jan 2027 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

Eligibility: Must have permission to work in Europe(EU residence, work permit, or equivalent)

We,the SUME research group at Vrije Universiteit Brussel (VUB), are seeking a highly motivated PhD candidate to join our research team working at the intersection ofadvanced battery interface design,AI‑driven modelling, andmultiscale simulation. The project focuses on understanding and engineering solid–solid and solid–liquid interfaces through an integrated approach combiningatomistic (DFT,AIMD, MD), andcontinuum (FEM)Modelling, supported by machine learning frameworks.

Key responsibilities

• PerformDFT/AIMD simulationsto study interfacial electronic/ionic behavior
• Conductatomistic MD simulationsof battery-relevant interfaces
• Collaborate within a multidisciplinary team and contribute to publications

Requirements

Research Field Computer science Education Level Master Degree or equivalent

Research Field Engineering Education Level Master Degree or equivalent

Skills/Qualifications

Eligibility / Required Qualifications

• Strong background inDFT(e.g., VASP, Quantum ESPRESSO)
• Experience inMD simulations(GROMACS, or similar)
• Experience infinite element interface modellingis an advantage
• Solid programming skills (Python, or similar)
• Excellent communication skills in English
• Must have permission to work in Europe(EU residence, work permit, or equivalent)

Languages ENGLISH Level Excellent

Research Field Computer scienceEngineering

Additional Information

Eligibility criteria

Eligibility / Required Qualifications

• Strong background inDFT(e.g., VASP, Quantum ESPRESSO)
• Experience inMD simulations(GROMACS, or similar)
• Experience infinite element interface modellingis an advantage
• Solid programming skills (Python, or similar)
• Excellent communication skills in English
• Must have permission to work in Europe(EU residence, work permit, or equivalent)