PhD Position: Multiscale Modelling of Transport in Porous Electrochemical Material

VITO Research; Antwerpen; Híbrido; EUR 22.000 - 29.000; Jornada completa

Descripción de la vacante

VITO Research in Belgium invites applications for a PhD position focused on developing a hierarchical, physics-informed modelling methodology to understand transport in porous electrochemical materials. The project links experimentally characterized porous structures with molecular-scale simulations to establish morphology-transport-performance relationships.

The PhD will be conducted mainly at VITO in collaboration with the University of Mons (UMONS) and supervised by Prof. Dr.

Formación

• A master’s degree in a relevant discipline such as Chemical Engineering, Electrochemical Engineering, Materials Science or Materials Engineering, Physics, Chemistry, Computational Science or a closely related field.
• A strong motivation and interest in computational modelling of physical systems, electrochemistry, porous materials and multiscale transport phenomena.
• A strong foundation in transport phenomenons, including diffusion and/or fluid flow.
• Experience with, or a strong motivation to learn, scientific programming.
• Good programming skills, preferably in Python.

Responsabilidades

• Develop and apply a hierarchical, physics-informed modelling methodology for transport in porous electrochemical materials.
• Link experimentally characterized porous structures with molecular-scale and pore-scale simulations.
• Create a computational workflow to integrate modelling and experimental approaches across scales.
• Collaborate with VITO and University of Mons (UMONS) and contribute to project supervision.

Conocimientos

Programming in Python

Scientific programming

Data analysis

Multiscale transport modelling

English communication

Educación

Master's degree in Chemical Engineering or related field

Herramientas

LAMMPS

GROMACS

CFD

SEM

micro-CT

nano-CT

Descripción del empleo

This PhD research will focus on developing and applying a hierarchical, physics-informed modelling methodology to understand transport in porous electrochemical materials, linking experimentally characterized porous structures with molecular-scale and pore-scale simulations. By integrating experimental characterization with molecular-scale transport insights and morphology-resolved modelling, the research will establish quantitative morphology-transport-performance relationships and identify the pore-scale characteristics and transport mechanisms governing macroscopic performance. A computational workflow will support the systematic integration of these complementary modelling and experimental approaches across scales.

The research will focus on porous electrochemical layers, particularly porous electrodes and diaphragms typically employed in alkaline water electrolysis. In these materials, transport is governed not only by overall pore morphology and connectivity, but potentially also by physicochemical interactions within critical and highly confined pore-throat environments. Resolving how these structural and physicochemical effects influence transport across scales will provide a physically grounded basis for the development and optimisation of next-generation porous electrodes and diaphragms.

PhD Supervision:

The research will be conducted primarily at VITO in close collaboration with University of Mons (UMONS), The PhD candidate will be supervised by Prof. Dr. David BELJONNE (UMONS) and co-promoted by Dr. Sai Manoj GALI (VITO).

• A master’s degree in a relevant discipline such as: Chemical Engineering, Electrochemical Engineering, Materials Science or Materials Engineering, Physics, Chemistry, Computational Science or a closely related field.

• A strong motivation and interest in computational modelling of physical systems, electrochemistry, porous materials and multiscale transport phenomena.

• A strong foundation in transport phenomenons, including diffusion and/or fluid flow.

• Experience with, or a strong motivation to learn, scientific programming.

• Good programming skills, preferably in Python.

• The ability to analyse scientific data critically and quantitatively.

• Creative, critical and hands-on mentality.

• Good written and oral communication skills in English.

• The ability to work independently as well as within a multidisciplinary research team.

Experience in one or more of the following is considered an asset

• Pore-network modelling, porous-media transport or multiphase flow.
• Molecular dynamics and/or coarse-grained molecular simulations, using LAMMPS, GROMACS or comparable tools.
• Computational or numerical modelling of transport phenomena, including CFD.
• Image processing, 3D microstructure reconstruction and characterization using SEM, micro-CT, nano-CT or related techniques.
• Electrochemistry and electrochemical characterization, including electrochemical impedance spectroscopy (EIS).
• Data-driven modelling, such as machine learning, surrogate modelling or statistical analysis of structure-property relationships.

The candidate is not expected to be already an expert in all these areas. The project is inherently multidisciplinary, and the successful candidate will receive training and supervision in the required experimental and computational techniques.