PhD Student in Computational Molecular Design - DTU Chemical Engineering
On-siteKongens Lyngby, Capital Region, Denmark
Job Summary
Develop and validate new coarse-grained molecular models and implement systematic simulation methods for novel polymers, metal-organic frameworks, and advanced composites. Utilize these computational tools to train machine learning models and predict properties for materials not yet synthesized, focusing on sustainable energy technologies like CO2 capture and H2 storage. Collaborate with experimental and computational research groups while disseminating findings through peer-reviewed publications and conferences. This role involves a three-year full-time appointment starting February 2027 at DTU Chemical Engineering, with a starting salary based on the Danish collective agreement. Candidates must hold a two-year master's degree and possess strong programming skills in platforms such as GROMACS or LAMMPS.
Required Qualifications
- Strong knowledge of the fundamentals in Chemical Engineering, Materials Science or closely related discipline
- Strong programming skills
- Proven research experience in molecular thermodynamics, molecular simulation and/or physics inspired-machine learning
- Hands-on experience with one of the widely used molecular simulation platforms such as GROMACS, LAMMPS, RASPA, or similar
- Ability to work and think independently while contributing to successful completion of collaborative research projects
- Good written and oral communication skills in English
- Two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree
Desired Qualifications
- Experience with CO2 capture, H2 storage and others
- Experience with novel polymers, metal-organic frameworks (MOFs) and other advanced complex materials and composites
- Experience with machine learning models for training and prediction of properties for materials not synthesized in the lab
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