PhD in Computational Molecular Design for Energy Materials

DTU; Denmark; Remote; DKK 357,000 - 469,000; Full time

Job summary

DTU invites applications for a three-year PhD scholarship within the Center for Energy Resources Engineering (CERE) at the DTU Chemical Engineering Department. The research focuses on multi-scale computational methods for designing materials for sustainable energy technologies, including CO2 capture and H2 storage.

The successful candidate will develop molecular models, validate simulations, publish results, and participate in teaching activities.

Qualifications

• Strong programming skills and proven research experience in molecular thermodynamics and/or physics-inspired machine learning.
• Hands-on experience with molecular simulation platforms such as GROMACS, LAMMPS or RASPA.
• Ability to work independently while contributing to collaborative research projects.
• Strong written and oral communication in English.

Responsibilities

• Develop and validate molecular models at atomistic or coarse-grained levels.
• Develop and extend simulation methodologies to improve efficiency and accuracy.
• Use computational methods to study properties of advanced materials.
• Publish research findings in peer-reviewed journals and present at international conferences.
• Complete DTU PhD courses and perform teaching assistant duties as part of the DTU PhD program.
• Supervise BSc and MSc student projects.

Skills

Strong programming skills

Molecular thermodynamics

Molecular simulation

Machine learning

Education

Master's degree (120 ECTS) or equivalent

Tools

GROMACS

LAMMPS

RASPA

Job description

DTU invites applications for a three-year PhD scholarship within the Center for Energy Resources Engineering (CERE) at the DTU Chemical Engineering Department. The research focuses on multi-scale computational methods for designing materials for sustainable energy technologies, including CO2 capture and H2 storage.

The successful candidate will develop molecular models, validate simulations, publish results, and participate in teaching activities.