Postdoc Atomistic Modelling of Adhesive-composite Interfaces

1000scholars; Delft; Remote; EUR 45,000 - 60,000; Full time

Job summary

TU Delft's Computational Materials Science invites a postdoctoral researcher to study biobased adhesives for circular composites, combining DFT and MD to reveal interfacial bonding and thermally debondable mechanisms. You will explore adhesive–composite interfaces and, where appropriate, MLIPs for efficient simulations.

Collaborate with Team Dey and Team Amarante Böttger, contribute to publications and future proposals, and connect atomistic insights with experimental findings to advance

Qualifications

• PhD in Materials Science and Engineering, Physics, Chemistry, or a closely related discipline.
• Strong expertise in atomistic simulation techniques, particularly DFT and MD; MLIPs are an advantage.
• Proven research track record with publications in peer‑reviewed journals.
• Excellent written and verbal communication in English.

Responsibilities

• 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.

Skills

Atomistic simulations

Density Functional Theory (DFT)

Molecular Dynamics (MD)

MLIPs development

Education

PhD in Materials Science and Engineering, Physics, Chemistry, or related discipline

Tools

MLIP development

Job description

Job description

Join TU Delft to unlock the potential of biobased adhesives for a circular composites economy!
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 functional theory (DFT), molecular dynamics (MD) and machine-learning interatomic potentials (MLIPs).You will collaborate closely with Team Amarante Böttger at TU Delft, whose research includes the experimental characterisation of materials, interfaces and their properties and with the other project partners in the consortium.
The Computational Materials Science section offers a collaborative and intellectually stimulating environment with ample opportunities for scientific development and impact.

Job requirements

We are looking for a selfmotivated researcher to uncover the molecular mechanisms governing adhesive composite interfaces and advance atomistic simulation approaches for the development of sustainable, thermally debondable adhesives. You are independent but also a good team player and are willing to cooperate closely with other researchers and our industry partners.

• You hold a PhD degree in Materials Science and Engineering, Physics, Chemistry, or a closely related discipline.
• You have strong expertise in atomistic simulation techniques, particularly density functional theory (DFT) and molecular dynamics (MD). Experience in developing machine-learning interatomic potentials (MLIPs) is an advantage. You are motivated to apply these methods to understand the molecular mechanisms governing adhesion, interfacial stability and mechanical performance in biobased adhesive–composite systems.
• You have a strong track record in scientific research, as evident from publications in peer-reviewed international journals and conference participation.
• You have excellent written and verbal communication skills in English.

Working closely with experimental researchers, you will uncover the molecular mechanisms governing adhesion and thermally triggered debonding in adhesive–composite systems. Your research will contribute to the development of more repairable and recyclable composite structures, helping reduce material waste and enable a more sustainable future.
TU Delft (Delft University of Technology)