Postdoctoral Position: Multi-scale Modelling of the Alignment of Carbon-Nanotube-Encapsulated Molecular Arrays KU Leuven in Belgium

This postdoctoral position at KU Leuven's Department of Materials Engineering offers a unique opportunity to contribute to cutting-edge research in multi-scale modelling of carbon-nanotube-encapsulated molecular arrays. The project, funded by the Research Foundation Flanders (FWO), focuses on the alignment of organic dipolar molecules within carbon nanotubes (CNTs) to achieve enhanced nonlinear optical (NLO) responses for photonics applications. The research aims to address the challenge of extending molecular asymmetry from the nano- to the macroscopic scale, overcoming dipole-dipole interactions that typically cancel NLO effects in bulk materials.

As part of a collaborative effort involving three Flemish universities, the successful candidate will model the process of molecular head-to-tail alignment inside CNTs and the polar alignment of filled CNTs during electrospinning. The work involves hierarchical modelling, parameter passing from nano- to mesoscale, and the use of atomistic molecular dynamics (MD) simulations and coarse-grained approaches. The project will also explore the transferability of the modelling methodology to other nanoparticles such as BN nanotubes and graphene.

Research objectives include: (1) modelling supramolecular ordering inside CNTs to understand the dynamics and mechanisms of molecular alignment, and (2) modelling nanohybrid alignment during electrospinning using electrostatic augmented Dissipative Particle Dynamics (eDPD). The preferred polymers (PVA or pullulan) will be modelled at the atomistic scale, with parameters calibrated for simulation accuracy. The approach integrates advanced simulation tools and aims to develop innovative methodologies for multi-scale modelling of nanocomposites.

The position is open to candidates who have recently obtained a PhD in Physics, Chemistry, Materials Science, or Materials Engineering, with a strong theoretical background in molecular modelling, nanomaterials, or related fields. Programming skills (Python, Matlab, etc.) and experience with simulation software (Materials Studio, LAMMPS, GROMACS) are desirable. Excellent English language skills are required; Dutch is advantageous but not mandatory. The successful candidate will join an international team, benefit from guidance by leading scientists, and work with state-of-the-art equipment.

The offer includes a 2-year postdoctoral fellowship with competitive salary, social security, and benefits, in accordance with KU Leuven regulations. The team comprises 1 PhD student, 2 postdocs, and 3 professors from different universities. KU Leuven is committed to diversity, inclusion, and equal opportunity, providing a supportive and respectful research environment.

Applications should include a CV, cover letter, at least two reference letters, and a scanned copy of the PhD degree. For further information, contact Prof. David Seveno or Dr. Ali Khodayari. Apply via the KU Leuven job portal before the deadline of January 1, 2026.