PhD Student in Molecular Thermodynamics Modeling / PhD Studentess in Molecular Thermodynamics Modeling

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 with a particular focus on nucleation phenomena. Under the leadership of Philipp Rehner, the MET group is committed to integrating rigorous physical molecular models into the design of sustainable processes in chemical engineering. We leverage state-of-the-art mathematical concepts and highly efficient computational methods to bridge the gap between molecular and process scale, emphasizing interfacial phenomena in process design applications with a technological focus on emerging solutions for the energy transition.

Project Background

The need for a sustainable supply of energy and materials calls for innovative processes that utilize renewable feedstocks, green energy, and enhanced energy efficiency. Efficient design of such processes must account for the molecular interactions occurring at interfaces—for example, with adsorbent materials, heat exchangers, or membranes.

The ProMote project establishes a comprehensive material and process design workflow that, for the first time, integrates rigorous molecular models for interfacial phenomena into process evaluation and design. By employing classical density functional theory, this project aims to connect the continuum models of process design with the stochastic behavior of molecules, effectively merging the molecular and process scales.

To tackle the computational challenges of applying molecular models at process scales, the project combines efficient mathematical concepts such as automatic differentiation with backpropagation—a technique prevalent in machine learning and artificial intelligence—alongside rigorous physical models characterized by robustness and interpretability. The integrated design workflow will be demonstrated through 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.
• The models will be utilized to quantify nucleation energies, providing insights into phenomena including homogeneous nucleation, cavitation, and heterogeneous nucleation.
• Your focus will entail connecting intermolecular interactions within fluids and between fluids and solid surfaces to macroscopic phenomena like heat transfer in evaporators.
• You will have the opportunity to mentor and co-supervise student projects and theses, and to engage in various group and institute activities.
• As a fundamental aspect of your role, you will be expected to publish findings in peer-reviewed journals and present your work at international conferences.

Profile

• You possess the qualifications necessary for a doctoral program at ETH Zurich, including an excellent Master's degree or diploma in chemical engineering, process engineering, mechanical engineering, energy science & technology, physical chemistry, or a related field.
• Experience in computational methods and scientific software development is desirable. Proficiency in Python is highly recommended, and additional knowledge of performance-oriented modeling frameworks based on Python (e.g., JAX, Pytorch) or other programming languages (e.g., C++, Rust, Julia) is advantageous.
• You are keen on developing thermodynamic models while gaining a robust understanding of the underlying physical processes.
• A proven ability to work independently, coupled with exceptional communication and writing skills in English, completes your profile.

Workplace

We offer a full-time position for the duration of your doctoral studies, starting from an agreed date, with an earliest commencement of 1st of April, 2026. You will be part of a dynamic and interdisciplinary team of researchers specializing in thermodynamics, process design, energy system optimization, and life cycle assessment. The environment encourages collaborative efforts to address critical global challenges from molecular to systems scales.

This PhD position grants access to state-of-the-art computational power, fostering impactful research and the development of essential skills in critical thinking, data analysis, problem-solving, and project management through contributions to the broader academic community.

We Value Diversity and Sustainability

ETH Zurich is committed to fostering an inclusive culture where equality of opportunity is prioritized, and diversity is valued. We cultivate a working environment that upholds the rights and dignity of all staff and students. Sustainability is also a core value for us; we are continually working towards a climate-neutral future.

Curious? So Are We.

Apply online using the form below.

Please ensure that your application includes the following documents:

• 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.

Questions regarding the position should be directed to Dr. Philipp Rehner at prehner@ethz.ch (no applications).

About ETH Zürich

ETH Zurich is a world-leading university specializing in science and technology. We are recognized for our exceptional education, pioneering research, and our commitment to translating knowledge into societal benefit. With a community of over 30,000 individuals from more than 120 countries, we promote independent thought and maintain an environment that inspires excellence. Situated in the heart of Europe and fostering global connections, we work collaboratively to address the challenges our world faces today and into the future.