Absolute Sustainability by Design: From Molecules to Processes, Supply Chains, and Planetary Boundaries

Zenodo (CERN European Organization for Nuclear Research)

Abstract

Chemists want to design molecules and catalysts that are environmentally sustainable. But whether a new molecule is sustainable does not depend on its structure and reaction alone. It depends on the system built around it: the reactor and separation steps used at scale, the utilities supplying them such as electricity and high-temperature heat, the supply chains delivering feedstocks and products, and how all of this fits into a pathway towards a future net-zero circular economy that stays within the safe operating space of the planet. We present the vision of an integrated toolchain that spans these scales, from molecular design to planetary boundaries. The toolchain combines four pillars: (i) computer-aided molecular and process design [1] to identify promising candidate molecules and their most efficient industrial synthesis routes, (ii) time-explicit life cycle assessment [2] to evaluate environmental impacts dynamically by accounting for evolving future production systems, (iii) transition pathway optimization [3] for strategic deployment planning and the design of robust, long-term supply chain networks, and (iv) absolute sustainability assessment [4], which evaluates system-wide environmental impacts against the planetary boundary framework to ensure future pathways do not transgress ecological limits. By equipping chemists with an accessible yet comprehensive framework, this toolchain bridges the gap between molecular design and systems engineering. Researchers can anticipate the macro-level consequences of micro-level design choices early in development, avoiding regrettable substitutions where a molecule appears sustainable in the lab but creates severe environmental bottlenecks at industrial scale. [1] L. Fleitmann et al., Chemical Engineering Science, 2021. [2] A. Müller, T. Diepers, et al., Int. J. Life Cycle Assess., 2025. [3] T. Diepers, et al., 2026, submitted. [4] J. Hartmann, et al., Sci. Data, 2026, 13, 970.

Authors 5

1. Timo Diepers Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

2. Yifan Wang Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

3. Tim Faruß Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

4. Jan Hartmann Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

5. Niklas V. von der Assen Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University