PhD Position: Molecular Thermodynamics Modeling for the Energy Transition

The upcoming Molecular Engineering Thermodynamics (MET) Group at ETH Zürich is looking for a doctoral student to develop and improve computational tools for the molecular scale description of interfaces with an application to nucleation phenomena. The MET group at ETH Zurich, led by Philipp Rehner, is dedicated to linking rigorous physical molecular models to the design of sustainable processes in chemical engineering. To bridge the scale from molecules to processes, we apply state-of-the art mathematical concepts and tools combined with highly efficient computational methods. A particular focus is on the modeling of interfacial phenomena in process design applications. Our technological focus is on emerging technologies for the energy transition.

A sustainable supply of our energy and materials demands must be built on novel processes that feature renewable feedstocks, green energy supply, and improved energy efficiency. An efficient design of novel processes needs to account for the interactions of molecules and materials with the process performance that occur at interfaces: e.g., adsorbent materials, heat exchanger surfaces, or membranes.

The ProMote project establishes an integrated material and process design workflow that – for the first time – incorporates rigorous molecular models for interfacial phenomena directly into the evaluation and design of processes. To bridge the gap between the continuum world of process design and the stochastic nature of molecules, the ProMote project proposes the application of classical density functional theory – a molecular-scale continuum description of inhomogeneous systems – in process design and, therefore, to fuse the scales from molecules to processes.

To overcome the computational challenge of applying molecular models at process scales, the project combines efficient mathematical concepts like automatic differentiation with backpropagation – the same concept that powers machine learning and artificial intelligence everywhere – with rigorous physical models that are robust and interpretable due to their physical constraints. In the ProMote project, the integrated design workflow will be demonstrated for three emerging technologies: carbon capture, high-temperature heat pumps, and membrane separations.

Job description

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We offer a full-time position for the duration of your doctoral studies, starting upon agreement with the earliest starting of 1st of April, 2026. We are providing a supportive environment that fosters professional and personal growth. You will join a dynamic, motivated and interdisciplinary team of researchers with expertise in thermodynamics, process design, energy system optimization, and life cycle assessment, working collaboratively with research and industry partners. You will work in an inspiring, collaborative environment to address critical global challenges. It includes opportunities to engage in group discussions and collaborative efforts spanning from the molecular level to the systems scale, offering insights into diverse methods and approaches.

The PhD position provides access to state-of-the-art computational power enabling impactful research. The position supports the development of critical thinking, data analysis, problem-solving, and project management skills while contributing to the broader academic community through publications and presentations at leading conferences.