Postdoc Atomistic Modelling of Adhesive-composite Interfaces

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:

1. 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.
2. 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.
3. 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.
4. 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.
5. 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.
6. 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.

Furthermore, you meet the following requirements:

• 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.

Join this exciting research programme and apply your expertise in atomistic simulations to advance sustainable and circular composite technologies. 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) 

Working at TU Delft means contributing to solutions that really make a difference. 

For over 180 years, we have been training engineers who make an impact worldwide in companies, government bodies, or as entrepreneurs. Our alumni turn knowledge into concrete solutions for the challenges of today and tomorrow. These challenges are changing rapidly. That is why we focus on themes such as energy, climate, digitalisation, artificial intelligence (AI), and smart mobility every day. Our education and research are directly aligned with what society needs now and in the future. 

At TU Delft, our people make the difference. With their knowledge and curiosity, our staff provide a high-quality education and conduct pioneering research that extends beyond the campus. You will have the opportunity to take the initiative, work with others, and grow as a professional. Working at TU Delft means join an international community of professionals and students. Together, we create knowledge, innovations, and solutions that help move the world forward. 

Faculty Mechanical Engineering 

From chip to ship. From machine to human being. From idea to solution. Driven by a deep-rooted desire to understand our environment and discover its underlying mechanisms, research and education at the ME faculty focusses on fundamental understanding, design, production including application and product improvement, materials, processes and (mechanical) systems. 

ME is a dynamic and innovative faculty with high-tech lab facilities and international reach. It’s a large faculty but also versatile, so we can often make unique connections by combining different disciplines. This is reflected in ME’s outstanding, state-of-the-art education, which trains students to become responsible and socially engaged engineers and scientists. We translate our knowledge and insights into solutions to societal issues, contributing to a sustainable society and to the development of prosperity and well-being. That is what unites us in pioneering research, inspiring education and (inter)national cooperation. 

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