What if you could predict catalyst performance before synthesis? That’s the question behind C1_QSPR – short for Quantitative Structure–Property Relationships for C1-Symmetric Catalysts for Olefin Copolymerization. This new DPI project explores one of the most complex catalyst classes used in industrial polymerisation, and more specifically, ethylene copolymers.
These C1-symmetric catalysts lack symmetry elements, making them inherently complex. The competition between multiple active sites introduces dynamic behaviour that has long challenged predictability.
From symmetry to complexity in catalyst design
Earlier DPI projects demonstrated that modelling catalyst structure–property relationships is not only possible; it can guide industry-relevant decision-making. However, these efforts focused on more symmetrical systems.
C1_QSPR now moves into less charted territory: catalysts without symmetry, where active sites don’t play by uniform rules. That leap in complexity demands a new modelling approach, grounded in both experimental insight and chemical logic.
The ambition is to develop predictive models that remain interpretable to chemists and relevant to polymer producers, especially those working with polyolefins.
NMR meets clear-box modelling
This project combines advanced solution NMR techniques with explainable, chemically intuitive modelling. The goal is to extract descriptors that not only predict catalyst behaviour but also provide understanding — not just output, but insight.
The result? A trusted modelling framework for systems where conventional symmetry-based assumptions fall short.
For R&D leaders: clarity, earlier and faster
The ultimate aim of C1_QSPR is to equip R&D teams with tools that help them:
- Understand how C1-symmetric catalysts behave
- Screen and select promising candidates faster
- Reduce the trial-and-error load in catalyst development
This is research with industrial relevance built in, aligning fundamental knowledge with the demands of real-world polymer innovation.
Part of DPI’s long-term innovation engine
C1_QSPR is embedded in DPI’s Enabling tools & technologies programme, where fundamental science is transformed into usable tools for industry.
As with all DPI projects, the work is pre-competitive, collaborative, and focused on delivering tangible value to our industrial community.
Curious how this research can strengthen your innovation pipeline?
Explore the Enabling tools & technologies programme, or contact our programme manager using the contact form below.