Simon Fraser University researchers are yielding new insights into how chemical reactions can be understood and guided. Results of their interdisciplinary approach have been published in Physical Review Letters. They often follow a series of elementary steps as they progress, though chemical reactions may be very complex. SFU chemistry Ph.D. student Miranda Louwerse and physics professor David Sivak found that information provided by a reaction coordinate about how a reaction is progressing precisely equals how dissipating that coordinate is.
Their findings indicate a deep connection between two previously distinct fields of physics which are stochastic thermodynamics and transition-path theory. stochastic thermodynamics describes energy and information changes and transition-path theory details reaction mechanisms.
Discovering a link between these two fields has allowed the pair to create a framework to quantify the information about a reaction contained in system dynamics. It provides a physical understanding of what it means for particular dynamics to be relevant for that reaction.
This understanding is particularly useful in helping researchers navigate massive datasets. Scientists note that that advances in computing are making it easier than ever to simulate complex systems and chemical reactions. But along with useful information these simulations can produce huge amounts of extraneous data. This framework can help researchers separate signal from noise. It will enable them to track exactly how a reaction unfolds.
This will help researchers and engineers better identify bottlenecks in the production of chemicals which will make it easier to design interventions that will allow more control over reactions. They will be able to achieve faster and cheaper production of chemicals with less waste. It can also guide a more thorough understanding of how pharmaceutical drugs work in the body. It suggested pathways toward developing drugs with less harmful side-effects.