PhD Position: Molecular Thermodynamics and Transport Modeling Energy Transition

PhD Position:
Molecular Thermodynamics and Transport Modeling for the Energy Transition 100%, Zurich, fixed-term

The Molecular Engineering Thermodynamics (MET) group at ETH Zurich is looking for a doctoral student to develop and improve computational tools for the molecular scale description of mass transport in membranes with an application to separation processes. 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 feed stocks, 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 Pro Mote 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 Pro Mote project proposes the application of classical density functional theory – a molecular‑scale continuum description of in homogeneous 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 back propagation – 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 Pro Mote project, the integrated design workflow will be demonstrated for three emerging technologies: carbon capture, high-temperature heat pumps, and membrane separations.

• Your primary task will be to develop and implement models for the molecular description of transport resistivities in micro- or nanoporous materials.
• The models will then be used to quantify mass transport through membranes in order to evaluate the performance of novel membrane materials in industrial separation processes.
• Your role will also involve mentoring and co-supervising student projects and theses.
• You will engage in various group and institute duties and activities.
• As an integral part of your work, you will publish your results in peer‑reviewed journals and present them at international conferences.

• You meet the requirements for a doctoral program at ETH Zurich and have an excellent Master's or diploma in chemical engineering, process engineering, mechanical engineering, physics, energy science & technology, physical chemistry, or a related field.
• Ideally, you already have experience working computationally and developing scientific software.
• Experience in Python is highly recommended; additional knowledge of performance‑oriented modeling frameworks, either based on Python (e.g., JAX, Pytorch) or other programming languages (e.g., C++, Rust, Julia) is welcome.
• You are interested and able to develop thermodynamic models while gaining a solid understanding of the underlying physical processes.
• The ability to work independently and excellent communication and writing skills in English complete your profile.

We offer a full‑time position for the duration of your doctoral studies, starting upon agreement with the earliest starting of 1st September 2026. We are providing a supportive environment that fosters professional and personal growth. You will join a dynamic, motivated and interdisciplinary…