PhD Position in Molecular Thermodynamics and Transport Modeling for the Energy Transition

PhD Position: Molecular Thermodynamics and Transport Modeling for the Energy Transition

100%, Zurich, fixed-term

The Molecular Engineering Thermodynamics (MET) group at ETH Zurich is seeking a doctoral student to develop and enhance computational tools for the molecular scale description of mass transport in membranes, with a focus on separation processes. Led by Philipp Rehner, the MET group is dedicated to connecting rigorous physical molecular models with the design of sustainable processes in chemical engineering. We utilize state-of-the-art mathematical concepts and tools combined with highly efficient computational methods, focusing on modeling interfacial phenomena in process design applications. Our tech focus lies in emerging technologies for the energy transition.

Project Background

A sustainable supply of energy and materials must rely on innovative processes that feature renewable feedstocks, green energy sources, and enhanced energy efficiency. Efficiently designing these novel processes requires a deep understanding of the interactions between molecules and materials at interfaces, such as adsorbent materials, heat exchanger surfaces, or membranes.

The ProMote project establishes an integrated material and process design workflow that, for the first time, directly incorporates rigorous molecular models for interfacial phenomena into process evaluation and design. By bridging the gap between the continuum perspective of process design and the stochastic nature of molecules, this project employs classical density functional theory—a molecular-scale continuum description of inhomogeneous systems—to integrate molecular and process scales.

To tackle the computational challenges of applying molecular models to process scales, the project combines efficient mathematical techniques like automatic differentiation with backpropagation—similar to the algorithms powering machine learning—with robust, physically-restrained models. The integrated design workflow will be demonstrated across 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 molecular description of transport resistivities in micro- or nanoporous materials.
• The models will be used to quantify mass transport through membranes, evaluating novel membrane materials in industrial separation processes.
• Your responsibilities will also include mentoring and co-supervising student projects and theses.
• You will actively participate in various group and institute activities.
• As part of your work, you will publish your findings in peer-reviewed journals and present them at international conferences.

Profile

• You meet the requirements for a doctoral program at ETH Zurich and possess an excellent Master's degree or diploma in chemical engineering, process engineering, mechanical engineering, physics, energy science & technology, physical chemistry, or a related field.
• Ideally, you have prior experience in computational work and scientific software development.
• Experience in Python is highly recommended, while knowledge of performance-oriented modeling frameworks in Python (e.g., JAX, Pytorch) or other programming languages (e.g., C++, Rust, Julia) is a plus.
• You are keen to develop thermodynamic models and possess a solid understanding of the underlying physical processes.
• The ability to work independently, along with excellent communication and writing skills in English, rounds out your profile.

Workplace

We offer a full-time position for the duration of your doctoral studies, starting upon agreement with the earliest date of 1st September 2026. Our supportive environment fosters both professional and personal growth. You will join a dynamic, interdisciplinary team of researchers with expertise in thermodynamics, process design, energy system optimization, and life cycle assessment, collaborating closely with both research and industry partners. The position offers an inspiring work atmosphere to address critical global challenges and provides opportunities for engaging in group discussions and collaborative projects, spanning molecular to systems-level insights.

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

We Value Diversity and Sustainability

ETH Zurich encourages an inclusive culture, promoting equality of opportunity and valuing diversity. We nurture a working and learning environment where the rights and dignity of all our staff and students are respected. Sustainability is a core value, and we are continuously working towards a climate-neutral future.

Curious? So are we.

We look forward to receiving your online application using the form below. Only applications matching the job profile will be considered.

About ETH Zurich

ETH Zurich is one of the world's leading universities specializing in science and technology. Renowned for excellent education, cutting-edge research, and the direct transfer of new knowledge into society, we welcome over 30,000 people from more than 120 countries. Located at the heart of Europe while forming global connections, we collaboratively develop solutions for today's and tomorrow's challenges.