Simon Fraser University researchers provide new insights into how chemical reactions can be understood and controlled. Results of their interdisciplinary approach were published in Physical Verification Letters.
Although chemical reactions can be very complex, they often follow a series of elementary steps in the process. In their work, SFU chemistry PhD student Miranda Louwerse and physics professor David Sivak found that the information provided by a reaction coordinate about how a reaction occurs is exactly the resolution of that coordinate.
Their results indicate a deep connection between two previously distinct fields of physics – stochastic thermodynamics, which describes energy and information changes, and transition path theory, which details reaction mechanisms.
Discovering a connection between these two fields has allowed the pair to create a framework to quantify the information about a reaction contained in the system dynamics, providing a physical understanding of what it means that a given dynamics affects that reaction is relevant.
This understanding is particularly useful for helping researchers navigate huge data sets.
The researchers note that advances in computing technology are making it easier than ever to simulate complex systems and chemical reactions, but combined with useful information, these simulations can generate vast amounts of extraneous data. This framework can help researchers separate signal from noise, allowing them to follow exactly how a reaction is evolving.
In the future, this will help researchers and engineers better identify bottlenecks in the production of chemicals, making it easier to design interventions that allow better control over reactions.
Through guided design, they will be able to achieve faster and cheaper production of chemicals with less waste. It can also lead to a more thorough understanding of how drugs work in the body and ways to develop drugs with fewer harmful side effects.
This finding also opens up some intriguing possibilities for more communication between disciplines. Establishing the fundamental equivalence between fundamental concepts in different domains helps theorists to apply established theories from one domain to another. This opens up opportunities to adapt energy dissipation measurement methods to identify reaction mechanisms and may provide further insights in the future.
“We weren’t looking for that,” says Sivak. “We found it in the course of studying something else. But it fits well within our broad field of research, which understands the interplay of energy, information and dynamics in biological functions at the molecular level.