PhD Candidate in Molecular Thermodynamics Modeling for the Energy Transition

PhD Position: Molecular Thermodynamics Modeling for the Energy Transition

100%, Zurich, fixed-term

The upcoming Molecular Engineering Thermodynamics (MET) Group at ETH Zürich is seeking a doctoral student to develop and enhance computational tools for the molecular-scale description of interfaces, focusing on nucleation phenomena. The MET group, directed by Philipp Rehner, is committed to integrating rigorous physical molecular models with the design of sustainable processes in chemical engineering. We aim to bridge the gap from molecules to processes by utilizing state-of-the-art mathematical concepts and highly efficient computational methods, with a particular emphasis on modeling interfacial phenomena for innovative process design. Our technological focus is rooted in emerging technologies for the energy transition.

Project Background

A sustainable supply of energy and materials necessitates the development of novel processes featuring renewable feedstocks, green energy, and enhanced energy efficiency. Efficient process design must consider the interactions of molecules and materials at interfaces, such as adsorbent materials, heat exchanger surfaces, and membranes.

The ProMote project establishes a cutting-edge material and process design workflow that integrates rigorous molecular models for interfacial phenomena directly into process evaluation and design. By applying classical density functional theory—providing a molecular-scale continuum description of inhomogeneous systems—we aim to bridge the continuum domain of process design and the stochastic behavior of molecules.

To tackle the computational challenges of applying molecular models at process scales, the project combines efficient mathematical techniques, such as automatic differentiation with backpropagation—concepts also employed in machine learning—alongside robust and interpretable physical models. The ProMote project will demonstrate this integrated design workflow for three emerging technologies: carbon capture, high-temperature heat pumps, and membrane separations.

Job Description

• Your primary task will be to develop and implement models for the microscopic description of vapor-liquid and fluid-solid interfaces.
• The models will be utilized to quantify nucleation energies, providing insights into phenomena such as homogeneous nucleation, cavitation, and heterogeneous nucleation.
• Focus will be placed on relating intermolecular interactions within the fluid and between the fluid and the solid surface to macroscopic phenomena, such as heat transfer in an evaporator.
• In addition, you will mentor and co-supervise student projects and theses, while engaging in various group and institute duties and activities.
• Your work will also include publishing results in peer-reviewed journals and presenting findings at international conferences.

Profile

• You fulfill the requirements for a doctoral program at ETH Zurich and possess an excellent Master's or diploma in chemical engineering, process engineering, mechanical engineering, energy science & technology, physical chemistry, or a related field.
• Experience in computational work and scientific software development is highly desirable, with proficiency in Python recommended. Knowledge of performance-oriented modeling frameworks, whether based on Python (e.g., JAX, PyTorch) or other programming languages (e.g., C++, Rust, Julia), is welcomed.
• You have a keen interest in developing thermodynamic models while deepening your understanding of the underlying physical processes.
• Independence in your work, coupled with excellent communication and writing skills in English, rounds out your profile.

Workplace

The MET group is based at ETH Zurich, a prestigious institution renowned for its academic excellence and research. You will engage with a dynamic, motivated interdisciplinary team of researchers specializing in thermodynamics, process design, energy system optimization, and life cycle assessment. Collaboration with research and industry partners will enhance your experience as you tackle critical global challenges.

We Offer

This is a full-time position for the duration of your doctoral studies, commencing upon mutual agreement, with an earliest start date of April 1st, 2026. We foster a supportive environment that encourages professional and personal growth, providing opportunities for group discussions and collaborative efforts that extend from the molecular level to systems scale. You will have access to state-of-the-art computational resources, enabling significant research contributions.

The position will help develop critical thinking, data analysis, problem-solving, and project management skills, while also allowing you to contribute to the academic community through publications and presentations at prestigious conferences.

We Value Diversity and Sustainability

ETH Zurich promotes an inclusive culture. We advocate for equal opportunities, value diversity, and strive to nurture a working and learning environment where the rights and dignity of all staff and students are respected. Visit our Equal Opportunities and Diversity website to learn more about how we maintain a fair and open environment that supports growth and development. Sustainability forms a cornerstone of our mission; we are continuously working towards a climate-neutral future.

Curious? So Are We.

Apply online using the form below. We look forward to receiving your application, which should include:

• Curriculum Vitae, max. 2 pages
• Motivational Letter, max. 2 pages
• Transcript of records
• Contact details of 2 references

Only applications matching the job profile will be considered. Should you have any questions regarding the position, please contact Dr. Philipp Rehner at prehner@ethz.ch (please, no applications).

About ETH Zürich

ETH Zurich stands as one of the world's leading universities specializing in science and technology. Renowned for our educational excellence, pioneering fundamental research, and the direct application of new knowledge in society, we welcome over 30,000 individuals from more than 120 countries. Our institution emphasizes independent thinking and fosters an environment that inspires excellence. Situated in the heart of Europe, we form connections worldwide to collaboratively address the global challenges of today and tomorrow.