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 inviting applications for a doctoral student position focused on developing and enhancing computational tools for the molecular-scale description of interfaces, particularly in relation to nucleation phenomena. The MET group, under the leadership of Philipp Rehner, is dedicated to bridging rigorous physical molecular models with innovative sustainable processes within the field of chemical engineering. Our work employs state-of-the-art mathematical concepts and efficient computational methods to seamlessly connect the molecular and process scales, with a particular emphasis on interfacial phenomena in process design relevant to emerging technologies for the energy transition.

Project Background

A sustainable supply of energy and materials requires the development of novel processes that utilize renewable feedstocks, green energy sources, and enhance energy efficiency. Efficient design of these new processes must consider the interactions between molecules and materials at interfaces—such as adsorbent materials, heat exchanger surfaces, and membranes.

The ProMote project aims to establish an integrated material and process design workflow that uniquely incorporates rigorous molecular models for interfacial phenomena directly into the evaluation and design of processes. By bridging the continuum models of process design with the stochastic nature of molecular interactions, the project proposes using classical density functional theory—a molecular-scale continuum description for inhomogeneous systems—within process design, thus merging molecular insights with broader process considerations.

To tackle the computational challenges presented by applying molecular models at process scales, the project combines efficient mathematical techniques such as automatic differentiation with backpropagation—concepts that also underpin machine learning and artificial intelligence—with robust physical models that are interpretable and grounded in physical principles. The ProMote project will demonstrate this integrated design workflow for three cutting-edge 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 utilized to quantify nucleation energies, providing insights into phenomena such as homogeneous nucleation, cavitation, and heterogeneous nucleation.
• You will focus on correlating intermolecular interactions within fluids and between fluids and solid surfaces with macroscopic phenomena, such as heat transfer in evaporators.
• Your role will also include mentoring and co-supervising student projects and theses, along with participating in various group and institute duties and activities.
• As an integral component of your work, you will publish your results in peer-reviewed journals and present them at international conferences.

Profile

• You meet the criteria for a doctoral program at ETH Zurich and possess an excellent Master's degree or diploma in fields such as chemical engineering, process engineering, mechanical engineering, energy science & technology, physical chemistry, or a related discipline.
• Ideally, you have prior experience with computational work and scientific software development. Proficiency in Python is highly recommended, and familiarity with performance-oriented modeling frameworks based on Python (e.g., JAX, Pytorch) or other programming languages (e.g., C++, Rust, Julia) is advantageous.
• You are enthusiastic about creating thermodynamic models while acquiring a comprehensive understanding of the underlying physical processes.
• Demonstrated ability to work independently and possess excellent communication and writing skills in English complete your profile.

Workplace

At ETH Zurich, we offer a full-time position for the duration of your doctoral studies, with the earliest possible start date on April 1, 2026. We provide a supportive environment that fosters both professional and personal growth. You will become part of a dynamic, motivated, and interdisciplinary team of researchers specializing in thermodynamics, process design, energy system optimization, and life cycle assessment, working collaboratively with both academic and industry partners.

Your work will take place in an inspiring, collaborative environment that addresses critical global challenges. Opportunities for engaging in group discussions and collaborative projects—from the molecular level to systems scale—will provide insights into diverse methodologies and approaches.

The PhD position grants access to state-of-the-art computational resources, enabling impactful research while supporting the development of critical thinking, data analysis, problem-solving, and project management skills. Additionally, you will contribute to the broader academic community through publications and presentations at leading conferences.

We Value Diversity and Sustainability

In alignment with our principles, ETH Zurich promotes an inclusive culture. We are committed to equal opportunity, value diversity, and cultivate a working and learning environment that respects the rights and dignity of all staff and students. Visit our Equal Opportunities and Diversity website to learn how we create a fair and open environment for all. Sustainability is a core value for us, and we are continuously working towards a climate-neutral future.

Curious? So Are We.

We look forward to receiving your online application with the following documents:

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

Apply online using the form below. Only applications matching the job profile will be considered. For any inquiries regarding the position, please contact Dr. Philipp Rehner at prehner@ethz.ch (no applications).

About ETH Zürich

ETH Zurich is one of the world’s leading universities specializing in science and technology, known for its exceptional education, groundbreaking fundamental research, and effective transfer of new knowledge into society. With over 30,000 people from more than 120 countries, our university fosters independent thinking in an environment that inspires excellence. Located in the heart of Europe while forging connections globally, we collaborate to find solutions for today’s and tomorrow’s global challenges.