Postdoc Atomistic Modelling of Adhesive-composite Interfaces

_Join TU Delft to unlock the potential of biobased adhesives for a circular composites economy!

_Job Description

At TU Delft, you will contribute to a transformative research initiative focused on the sustainable and circular use of fibre-reinforced polymer composites. This project addresses a critical challenge in composite repair and joining i.e. the development of adhesives that provide reliable bonding during service while enabling debonding when needed. Conventional synthetic adhesives can make repair, disassembly and recycling difficult thereby contributing to material waste. By developing renewable, biobased thermoplastic adhesives that can be thermally debonded on demand, the project aims to enable more sustainable joining and repair strategies.

Through an integrated computational approach combining density functional theory (DFT) and molecular dynamics (MD) simulations, you will investigate adhesive–composite interfacial interactions and mechanical stability, uncovering how molecular structure governs adhesion and thermally triggered debonding.

In this project, you will use atomistic simulations to investigate the molecular-level mechanisms underlying the performance of thermally debondable adhesives for fibre-reinforced polymer composites. While the experimental work focuses on adhesive development and performance validation, your research will provide complementary molecular-level insights. Depending on the system under investigation and the limitations of existing interatomic potentials, you may also develop and validate machine-learning interatomic potentials (MLIPs) to enable accurate and efficient simulations.

As a postdoctoral researcher, you will:

• Perform Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate adhesive–composite interfacial interactions, calculate adhesion energies, and characterise interfacial structure and wetting behaviour for different adhesive molecules.
• Investigate the molecular mechanisms governing adhesion and interfacial stability, examining how adhesive chemistry and molecular structure influence binding strength and the thermodynamic stability of the adhesive–composite interface.
• Perform tensile and shear deformation simulations to evaluate the mechanical performance of adhesive–composite interfaces, identify failure mechanisms and investigate how molecular interactions influence resistance to interfacial separation.
• Assess the suitability of existing interatomic potentials for modelling adhesive–composite interfaces by benchmarking their predictions against DFT calculations and, where necessary, develop machine-learning interatomic potentials (MLIPs) to enable accurate and efficient atomistic simulations.
• Collaborate closely with experimental researchers and project partners to connect atomistic insights with experimental observations and support the development of durable and thermally debondable adhesives.
• Contribute to scientific publications, conference presentations and future research proposals in sustainable composite joining, repair and recycling.

You will be part of Team Dey within the Computational Materials Science section at TU Delft. The team uses advanced atomistic simulations to investigate materials for sustainable energy and circular materials technologies, with expertise in density functiona...

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