PhD in Computational Molecular Design for Advanced Materials

Freelio; Denmark; Remote; DKK 420,000 - 540,000; Full time

Job summary

DTU Chemical Engineering invites applications for a PhD position in the Center of Energy Resources Engineering (CERE). You will develop and validate coarse-grained molecular models and implement simulation methods for polymers, MOFs and other advanced materials, aimed at sustainable technologies.

Collaboration spans DTU Chemical Engineering and DTU Energy. Strong programming, molecular simulation experience, and English communication are required.

Qualifications

• Strong programming skills.
• Proven research experience in molecular thermodynamics, molecular simulation and/or physics-inspired machine learning.
• Hands-on experience with molecular simulation platforms (GROMACS, LAMMPS, RASPA).
• Ability to work independently and contribute to collaborative research projects.
• Good written and oral communication in English.
• Two-year master's degree (120 ECTS) or equivalent.

Responsibilities

• Development and validation of new molecular models at atomistic or coarse-grained level.
• Development and implementation of new simulation methodologies to improve efficiency and accuracy.
• Study properties of advanced materials using computational methods.
• Dissemination of research via peer-reviewed publications and conferences.
• Completion of DTU PhD courses and teaching assistant activities.
• Supervision of BSc and MSc student projects.

Skills

Programming

Molecular dynamics

GROMACS

LAMMPS

RASPA

English communication

Education

Master's degree (120 ECTS) or equivalent

Job description

DTU Chemical Engineering invites applications for a PhD position in the Center of Energy Resources Engineering (CERE). You will develop and validate coarse-grained molecular models and implement simulation methods for polymers, MOFs and other advanced materials, aimed at sustainable technologies.

Collaboration spans DTU Chemical Engineering and DTU Energy. Strong programming, molecular simulation experience, and English communication are required.