PhD: Computational Materials Design for Sustainable Energy

Technical University of Denmark; Kongens Lyngby; On-site; DKK 357,000 - 402,000; Full time

Job summary

Technical University of Denmark (DTU) invites applications for a PhD position in an interdisciplinary project at the Center of Energy Resources Engineering, DTU Chemical Engineering. You will develop and validate coarse-grained molecular models and implement multi-scale simulation methods for polymers, MOFs, and advanced materials for sustainable technologies.

The role combines experimental and computational collaboration across DTU Chemical Engineering and DTU Energy, requiring strong

Qualifications

• Strong fundamentals in Chemical Engineering, Materials Science or closely related discipline.
• Two-year master's degree required.
• Fluent written and spoken English.

Responsibilities

• Development and validation of new molecular models at the atomistic or coarse-grained level.
• Development of new and extension of existing simulation methodologies to improve efficiency and accuracy.
• Use of computational methods to study properties of advanced materials.
• Dissemination of research through peer-reviewed publications and conferences.
• Completion of PhD coursework and teaching assistant activities as part of the DTU PhD program.
• Supervision of BSc and MSc student projects.

Skills

Strong programming skills

Molecular thermodynamics

Molecular simulation

Physics-inspired machine learning

Education

Master's degree (2-year) or equivalent

Tools

GROMACS

LAMMPS

RASPA

Job description

Technical University of Denmark (DTU) invites applications for a PhD position in an interdisciplinary project at the Center of Energy Resources Engineering, DTU Chemical Engineering. You will develop and validate coarse-grained molecular models and implement multi-scale simulation methods for polymers, MOFs, and advanced materials for sustainable technologies.

The role combines experimental and computational collaboration across DTU Chemical Engineering and DTU Energy, requiring strong