Modern chemistry experiments and simulations produce vast amounts of data, but scientists still rely on simplified, two-dimensional snapshots that miss the full dynamics of chemical reactions. This six-year programme tackles a fundamental problem: the data from experiments and simulations is inherently multidimensional, yet researchers typically project it onto flat "configuration-space" plots. These projections discard crucial information about how molecules actually move and transform. The team will apply methods from nonlinear dynamics—a branch of mathematics that studies complex, changing systems—to convert these datasets into "phase-space" representations. Phase space captures both position and momentum, offering a far richer picture of a system's behaviour. If successful, the approach could transform industries that depend on understanding chemical change, from pharmaceuticals developing new drugs to the energy sector designing better batteries or catalysts. The work is fundamentally curiosity-driven, building new mathematical and chemical frameworks rather than delivering an immediate product. However, similar fundamental work on nonlinear dynamics has previously underpinned advances in weather forecasting and laser design. The programme also explicitly aims to train a generation of researchers with deep interdisciplinary skills, bridging chemistry and mathematics in a way that current funding structures—which keep disciplines separate—cannot achieve.
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The 6 year CHAMPS Programme Grant (PG) addresses the urgent need to provide a framework for understanding and exploiting the explosion in dynamical information coming out of modern experiments and simulations in chemistry and chemical biology. By developing methods in nonlinear dynamics to replace the ubiquitous configuration-space projections of these inherently multidimensional datasets with phase-space representations, it will be possible to provide comprehensible models that capture the key dynamics of complex systems. These new models will revolutionise our understanding of chemical transformation, with impacts on all industries that rely on understanding chemical change, from the pharmaceutical industries to those in the rapidly developing energy sector. By its very nature, the research will have impact on a wide variety of EPSRC research themes, including health care, energy, and environmental change. And because the work requires an unprecedented partnership between mathematicians and chemists, it will bridge several themes that EPSRC has highlighted as critical to its strategy. The young scientists trained in this programme will have unmatched interdisciplinary skills, and provide UK research leadership for decades to come. In particular, we expect that they will be creating their own new fields of study, and will thereby carry on attracting the best young scientists from around the world to come to the UK. A PG is vital to provide the critical mass, flexibility and scope needed to tackle the major scientific cross-disciplinary challenges set out in this proposal. The alternative funding model of individual grants to the PI and CoIs would leave the PDRAs localised in particular research groups and thereby maintain the traditional disciplinary separation, which we are seeking to break down.
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