PhD in Computational Molecular Design for Advanced Materials

Danmarks Tekniske Universitet; Ørsted; On-site; DKK 360,000 - 480,000; Full time

Job summary

DTU, Center for Energy Resources Engineering, invites applications for a PhD position in computational materials science. The project combines chemical engineering, materials science and machine learning to design novel materials for sustainable energy technologies.

You will develop multi-scale computational platforms, parameterize molecular models, and validate against experiments, collaborating with DTU Energy and other groups. A two-year Master’s degree or equivalent is required.

Qualifications

• Requires strong foundation in chemical engineering, materials science or closely related discipline.
• Proven research experience in molecular thermodynamics and molecular simulation.
• Hands-on experience with common molecular simulation tools (GROMACS, LAMMPS, RASPA).

Responsibilities

• Develop and validate new molecular models at atomistic or coarse-grained level.
• Extend and implement simulation methodologies to improve efficiency and accuracy.
• Use computational methods to study properties of advanced materials.
• Publish results in peer-reviewed journals and present at conferences.
• Complete PhD courses and assist in teaching within the DTU PhD program.
• Supervise BSc and MSc student projects.

Skills

Strong programming

Molecular thermodynamics

Molecular simulation

Machine learning

Education

Master's degree (2-year) or equivalent

Tools

GROMACS

LAMMPS

RASPA

Job description

DTU, Center for Energy Resources Engineering, invites applications for a PhD position in computational materials science. The project combines chemical engineering, materials science and machine learning to design novel materials for sustainable energy technologies.

You will develop multi-scale computational platforms, parameterize molecular models, and validate against experiments, collaborating with DTU Energy and other groups. A two-year Master’s degree or equivalent is required.