Researchers bridge the gap between disciplines to better understand chemical reactions

New insights into how chemical reactions can be understood and guided are being given by researchers at Simon Fraser University. The results of their approach have been published.

Chemical reactions can be very complex, but they follow a series of steps as they progress. Miranda Louwerse and David Sivak found that information provided by a reaction coordinate about how a reaction is progressing is related to how dissipating that coordinate is.

Their findings show a deep connection between two fields of physics, which describe energy and information changes and transition-path theory.

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, which provides a physical understanding of what it means for particular dynamics to be relevant for that reaction.

This understanding helps researchers navigate massive datasets.

The researchers note that advances in computing are making it easier than ever to simulation complex systems and chemical reactions, but along with useful information these simulations can produce huge amounts of extraneous data. Researchers can use this framework to separate signal and noise.

It will be easier to design interventions that will allow more control over reactions in the future, thanks to this.

They will be able to produce chemicals with less waste through guided design. It can help guide a more thorough understanding of how pharmaceutical drugs work in the body, suggesting pathways toward developing drugs with less harmful side-effects.

There are some intriguing possibilities for more communication between disciplines. Theory can be applied from one field to the other by establishing the fundamental equivalence between basic concepts. It is possible to adapt methods for measuring energy dissipation to identify reaction mechanisms.

We found it in the course of studying something else. It meshes well with our research on the interplay of energy, information, and dynamics in biological function.

More 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 Citation: Researchers bridge the gap between disciplines to better understand chemical reactions (2022, May 2) retrieved 2 May 2022 from https://phys.org/news/2022-05-bridge-gap-disciplines-chemical-reactions.html This document is subject to copyright. Apart from any fair dealing for the purpose of private study or research, no part may be reproduced without the written permission. The content is provided for information purposes only.