PhD Candidate in Molecular Thermodynamics Modeling for the Energy Transition / 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 particularly on nucleation phenomena. Under the leadership of Philipp Rehner, the MET group is committed to linking rigorous physical molecular models with the design of sustainable processes in chemical engineering. We employ state-of-the-art mathematical concepts and tools, coupled with highly efficient computational methods, to bridge the gap between molecular and process scales, particularly in the context of interfacial phenomena relevant to emerging technologies for the energy transition.

Project Background

A sustainable supply of energy and materials necessitates innovative processes that utilize renewable feedstocks, green energy, and improved energy efficiency. The design of these processes must consider the interactions at interfaces—such as those involving adsorbent materials, heat exchanger surfaces, or membranes—that influence overall performance.

The ProMote project establishes an integrated material and process design workflow, which for the first time, incorporates rigorous molecular models for interfacial phenomena directly into process evaluation and design. By employing classical density functional theory—providing a molecular-scale continuum description of inhomogeneous systems—this project aims to bridge the divide between the continuum realm of process design and the stochastic nature of molecular interactions.

To surmount the computational challenges of applying molecular models at process scales, the project synergizes efficient mathematical concepts, including automatic differentiation and backpropagation—the same principles that underpin machine learning—with rigorous physical models that demand robustness and interpretability due to their physical constraints. The integrated design workflow will be validated through three key 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.
• These models will be utilized to quantify nucleation energies, providing insights into phenomena like homogeneous nucleation, cavitation, and heterogeneous nucleation.
• The focus will be on relating intermolecular interactions within fluids and between fluids and solid surfaces to macroscopic occurrences, such as heat transfer in an evaporator.
• Your role will encompass mentoring and co-supervising student projects and theses, alongside engaging in various group and institute activities.
• An essential aspect of your work will involve publishing findings in peer-reviewed journals and presenting them at international conferences.

Profile

• You hold a Master’s or diploma in chemical engineering, process engineering, mechanical engineering, energy science & technology, physical chemistry, or a related field and meet the requirements for a doctoral program at ETH Zurich.
• Experience in computational work and scientific software development is preferred, with proficiency in Python highly recommended. Familiarity with performance-oriented modeling frameworks, whether based on Python (e.g., JAX, PyTorch) or other languages (e.g., C++, Rust, Julia), is also desirable.
• You possess a keen interest in developing thermodynamic models and a solid understanding of the underlying physical processes.
• Your ability to work independently, alongside excellent communication and writing skills in English, completes your profile.

Workplace

ETH Zurich offers an inclusive environment promoting diversity and supporting professional and personal growth. As part of a dynamic, interdisciplinary team, you will engage collaboratively on critical global challenges, from molecular-level research to system-scale applications.

We Offer

This full-time position will last for the duration of your doctoral studies, starting upon agreement, with the earliest start date being April 1, 2026. You will gain access to state-of-the-art computational resources, facilitating impactful research while developing critical skills in areas such as data analysis, problem-solving, project management, and contributions to the academic community through publications and presentations.

We Value Diversity and Sustainability

As part of our commitment to fostering an inclusive culture, ETH Zurich champions equality of opportunity, valuing diversity while ensuring a respectful environment for all staff and students. Sustainability is a core value, and we are continually striving toward a climate-neutral future.

Curious? So Are We.

We invite you to apply online using the form below with the following documents:

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

Please note that only applications matching the job profile will be considered. Questions regarding the position should be directed to Dr. Philipp Rehner at prehner@ethz.ch (no applications, please).

About ETH Zürich

ETH Zurich stands as a premier university specializing in science and technology, recognized for its exceptional education, pioneering research, and the application of new knowledge to societal challenges. More than 30,000 individuals from over 120 countries find ETH Zurich a place that cultivates independent thought and inspires excellence, collaborating to develop solutions for current and future global challenges.