PhD Position: Molecular Thermodynamics Modeling Energy Transition

The upcomingMolecular Engineering Thermodynamics (MET) Groupat 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 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 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 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 microscopic description of vapor-liquid and fluid-solid interfaces
• The models will then be used to quantify nucleation energies in order to gain insights into nucleation phenomena like homogeneous nucleation, cavitation, and heterogeneous nucleation
• The focus will be on relating intermolecular interactions within the fluid and between the fluid and the solid surface to macroscopic phenomena like the heat transfer in an evaporator
• Your role will also involve mentoring and co-supervising student projects and theses. Additionally, you will engage in various group and institute duties and activities
• As an integral partof 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, 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) are 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…