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 seeking a doctoral student to develop and enhance computational tools for the molecular-scale description of interfaces, focusing on nucleation phenomena. Led by Philipp Rehner, the MET group is committed to linking rigorous physical molecular models with sustainable process design in chemical engineering. We utilize advanced mathematical concepts and highly efficient computational methods to bridge the molecular and process scales, with a particular emphasis on interfacial phenomena related to emerging technologies for the energy transition.

Project Background

A sustainable supply of our energy and materials demands innovative processes that rely on renewable feedstocks, green energy sources, and enhanced energy efficiency. Efficiently designing new processes must consider the interactions of molecules and materials with performance at interfaces, such as adsorbent materials, heat exchanger surfaces, or membranes.

The ProMote project aims to establish an integrated material and process design workflow that incorporates rigorous molecular models for interfacial phenomena directly into process design evaluation. To bridge the gap between the continuum approach of process design and the stochastic behavior of molecules, the project proposes utilizing classical density functional theory—a molecular-scale continuum model for inhomogeneous systems—within process design, thereby uniting molecular and process scales.

To address the computational challenges of applying molecular models at process scales, the project combines efficient mathematical concepts like automatic differentiation with backpropagation—similar to machine learning techniques—with robust, interpretable physical models constrained by their inherent physical laws. The integrated design workflow will be demonstrated through 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 developed models will quantify nucleation energies, providing insights into phenomena such as homogeneous nucleation, cavitation, and heterogeneous nucleation.
• You'll focus on linking intermolecular interactions within fluids and between fluids and solid surfaces to macroscopic phenomena like heat transfer in evaporators.
• Your role will also include mentoring and co-supervising student projects and theses, along with engaging in various group and institute activities.
• As an integral part of your work, you will publish findings in peer-reviewed journals and present at international conferences.

Profile

• You hold an excellent Master's degree or diploma in chemical engineering, process engineering, mechanical engineering, energy science & technology, physical chemistry, or a related field.
• Ideally, you have experience in computational work and scientific software development, with proficiency in Python highly recommended. Familiarity with performance-oriented modeling frameworks, such as JAX or Pytorch, or other programming languages such as C++, Rust, or Julia, is welcome.
• You possess a keen interest in developing thermodynamic models while gaining a solid understanding of the underlying physical processes.
• You have excellent communication and writing skills in English and can work independently.

Workplace

ETH Zurich provides a supportive environment that fosters professional and personal growth. You will join a dynamic, motivated, and interdisciplinary team of researchers with expertise in thermodynamics, process design, energy system optimization, and life cycle assessment, working collaboratively with both research and industry partners. The position enables access to state-of-the-art computational resources and encourages critical thinking, data analysis, problem-solving, and project management skills.

We Offer

We offer a full-time position for the duration of your doctoral studies, with a proposed start date of April 1, 2026. You will work in an inspiring, collaborative environment addressing critical global challenges, while also contributing to the academic community through publications and presentations at leading conferences.

We Value Diversity and Sustainability

In alignment with our values, ETH Zurich is committed to fostering an inclusive culture that promotes equality of opportunity and respects the rights and dignity of all staff and students. We continuously strive towards a climate-neutral future as a core element of our mission.

Curious? So Are We.

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

About ETH Zurich

ETH Zurich is a leading university specializing in science and technology, renowned for its excellent education, cutting-edge research, and the direct application of new knowledge in society. With over 30,000 individuals from more than 120 countries, our university encourages independent thinking and inspiration for excellence. Located in the heart of Europe, we connect globally to develop solutions for today's and tomorrow's challenges.