PhD Candidate / PhD Candidate

PhD Position: Molecular Thermodynamics Modeling for the Energy Transition

100%, Zurich, fixed-term

The upcoming Molecular Engineering Thermodynamics (MET) Group at ETH Zürich is searching for a doctoral student to develop and enhance computational tools for the molecular-scale description of interfaces, specifically addressing nucleation phenomena. Led by Philipp Rehner, the MET group is committed to connecting rigorous physical molecular models with the design of sustainable chemical engineering processes. We utilize state-of-the-art mathematical concepts and efficient computational methods to bridge the gap between molecular-scale interactions and process design, with a particular emphasis on innovative technologies for the energy transition.

Project Background

A sustainable supply of energy and materials relies on novel processes that incorporate renewable feedstocks, green energy sources, and improved energy efficiency. An effective design of these processes must account for interactions at interfaces, such as those occurring with adsorbent materials, heat exchanger surfaces, or membranes.

The ProMote project establishes an integrated material and process design workflow that incorporates rigorous molecular models for interfacial phenomena directly into process evaluation and design. To bridge the continuum approach of process design with the stochastic behavior of molecules, the ProMote initiative applies classical density functional theory—a molecular-scale continuum method for inhomogeneous systems—in process design, effectively merging the scales from molecules to processes.

To tackle the computational challenges of applying molecular models at process scales, the project combines efficient mathematical techniques such as automatic differentiation with robust physical models that maintain interpretability due to their inherent constraints. The ProMote project will showcase this integrated design workflow for three emerging technologies: carbon capture, high-temperature heat pumps, and membrane separations.

Job Description

• Your primary responsibility will be to develop and implement models for the microscopic description of vapor-liquid and fluid-solid interfaces.
• These models will be used to quantify nucleation energies, providing insights into nucleation phenomena such as homogeneous nucleation, cavitation, and heterogeneous nucleation.
• The focus will be on correlating intermolecular interactions within the fluid and between the fluid and the solid surface to macroscopic phenomena like heat transfer in an evaporator.
• You will also mentor and co-supervise student projects and theses while participating in various group and institute activities.
• As an integral part of your role, you will publish your findings in peer-reviewed journals and present them at international conferences.

Profile

• You hold the qualifications for a doctoral program at ETH Zurich, along with an excellent Master's or diploma in chemical engineering, process engineering, mechanical engineering, energy science and technology, physical chemistry, or a related field.
• You ideally have prior experience in computational research and scientific software development. Experience in Python is highly recommended, and familiarity with performance-oriented modeling frameworks (e.g., JAX, Pytorch) in any programming language (e.g., C++, Rust, Julia) is a plus.
• You possess a keen interest in developing thermodynamic models while acquiring a solid understanding of the underlying physical processes.
• The ability to work independently, combined with excellent communication and writing skills in English, rounds out your profile.

Workplace

We offer a full-time position for the duration of your doctoral studies, with a starting date to be negotiated, ideally on or after April 1, 2026. You will be part of a supportive environment that fosters both professional and personal growth, joining a dynamic, motivated, and interdisciplinary team of researchers specializing in thermodynamics, process design, energy system optimization, and life cycle assessment. You will collaborate with both academic and industry partners to address critical global challenges and have opportunities to engage in group discussions that span from the molecular level to system scale, gaining insights into a diverse array of methods and approaches.

This PhD position offers access to state-of-the-art computational resources, empowering impactful research while developing critical skills in thinking, data analysis, problem-solving, and project management. You will also have the opportunity to contribute to the broader academic community by publishing and presenting at leading conferences.

We Value Diversity and Sustainability

ETH Zurich is committed to fostering an inclusive culture. We promote equality of opportunity, value diversity, and nurture a working and learning environment that respects the rights and dignity of all staff and students. Sustainability is a core value for us, and we continuously work towards a climate-neutral future.

Curious? So Are We.

Apply online using the form below. Only applications matching the job profile will be considered.

About ETH Zürich

ETH Zurich is one of the world's leading universities specializing in science and technology. Renowned for its excellent education, cutting-edge research, and transfer of knowledge to society, ETH hosts over 30,000 individuals from more than 120 countries. We promote independent thinking and create an environment conducive to excellence. Located in the heart of Europe, we collaborate globally to develop solutions for today's and tomorrow's challenges.