Researchers connect disciplines in order to gain a better understanding of chemical interactions.

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Researchers at Simon Fraser University are gaining new insights into the understanding and control of chemical events. Physical Review Letters published the results of their interdisciplinary approach.

Though chemical reactions might be extremely complex, they frequently proceed in a succession of fundamental phases. Miranda Louwerse, a Ph.D. student in chemistry at SFU, and David Sivak, a physics professor, discovered that the information provided by a reaction coordinate regarding the progress of a reaction precisely corresponds how dissipating that coordinate is.

Their discoveries provide a strong relationship between two hitherto unrelated branches of physics: stochastic thermodynamics, which covers energy and information changes, and transition-path theory, which describes reaction mechanisms.

By establishing a relationship between these two domains, the pair was able to develop a framework for quantifying the information contained in system dynamics about a reaction, thereby providing a physical explanation of what it means for particular dynamics to be relevant for that reaction.

This expertise is especially beneficial when it comes to assisting researchers in navigating big information.

The researchers emphasise that while developments in computing make it easier than ever to simulate complicated systems and chemical reactions, these simulations can generate enormous amounts of irrelevant data. This approach enables researchers to distinguish signal from noise, allowing them to follow the exact course of a reaction.

This will eventually assist researchers and engineers in identifying bottlenecks in the manufacturing of chemicals, allowing for the easier creation of interventions that allow for greater control over reactions.

They will be able to accomplish faster and more cost-effective chemical production with less waste through guided design. Additionally, it can aid in a more complete understanding of how pharmaceutical medications act in the body, pointing toward the development of drugs with less detrimental side effects.

Additionally, this finding suggests some exciting potential for increased collaboration within and across fields. Establishing fundamental equivalence between fundamental notions in disparate fields enables theorists to apply established theory across disciplines. This enables the adaptation of methods for monitoring energy dissipation in order to uncover reaction mechanisms, which may provide additional insight in the future.

“This was not what we were aiming for,” Sivak explains. “We discovered it while researching something else. However, it fits well within our broader research focus of understanding the molecular interactions of energy, information, and dynamics in biological activity.”

Further information: Miranda D. Louwerse et al, Information Thermodynamics of the Transition-Path Ensemble, Physical Review Letters (2022). DOI: 10.1103/PhysRevLett.128.170602

Journal information: Physical Review Letters

Source: Simon Fraser University