New Insights into How to Understand and Control Chemical Reactions

Researchers at Simon Fraser University have discovered new ways to understand and control chemical interactions. Physical Review Letters published the results of their multidisciplinary approach.

Chemical processes, despite their complexity, frequently follow a set of basic phases as they advance. Miranda Louwerse, a Ph.D. student in chemistry at SFU, and David Sivak, a physics professor at SFU, discovered that the information offered by a reaction coordinate regarding how a reaction is developing exactly corresponds to how dissipating that coordinate is.

Their findings reveal a close relationship between two previously unrelated branches of physics: stochastic thermodynamics, which analyzes energy and information changes, with transition-path theory, which describes reaction processes.

By establishing a relationship between these two areas, the researchers were able to develop a framework for quantifying the information about a reaction included in system dynamics, allowing them to get a physical understanding of what it means for certain dynamics to be relevant for that reaction.

This knowledge is especially important in assisting researchers in navigating large datasets.

The researchers point out that developments in computers have made simulating complicated systems and chemical processes simpler than ever before, but these simulations may also generate a lot of useless data. This approach can help researchers in distinguishing signal from noise, allowing them to follow the progression of response in real-time.

Researchers and engineers will be able to better detect bottlenecks in the manufacture of chemicals as a result of this, making it simpler to create interventions that will give them more control over reactions.

Users will be able to produce chemicals faster, cheaper and with less waste, thanks to the directed design. It can also help researchers gain a better knowledge of how pharmaceutical drugs act in the body, pointing them in the direction of producing treatments with less negative side effects.

This realization also opens up some exciting opportunities for more cross-disciplinary collaboration. Theorists can apply existing theory from one discipline to another by establishing a fundamental equivalence between basic concepts in different fields. This opens up the possibility of adapting methods for monitoring energy dissipation to find reaction mechanisms, which might lead to more information in the future.

We were not looking for this. We found it in the course of studying something else. But it fits well in our broad research area understanding the interplay of energy, information, and dynamics in biological function at the molecular level.

David Sivak, Professor, Department of Physics, Simon Fraser University

Journal Reference:

Louwerse, M.D. and Sivak, D.A. (2022) Information Thermodynamics of the Transition-Path Ensemble. Physical Review Letters. doi.org/10.1103/PhysRevLett.128.170602.