Postdoc: Atomistic Modelling of Debondable Bioadhesives

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

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