Accurate Reaction Models: Faster Molecular Rate Predictions
Bridging the Gap - From Frequent Molecular Changes to Observable Phenomena
Tags: Hokkaido University, Japan, Computing Technology, Healthcare & Lifesciences
Researchers from Hokkaido University and the University of Hyogo have developed a framework to describe molecular behavior during first-order chemical reactions, using a "shutter speed" analogy. This approach provides a clearer view of rapid molecular changes that are usually too fast to observe, revealing how molecules undergo structural transformations. Their model, based on exact coarse-graining, allows for more accurate representation of reaction rates. This innovation could apply to reaction rate predictions in chemical processes and offer a foundation for enhancing transition state theory. Future research aims to extend the method to other reactions.
IP Type or Form Factor: Discovery & Research; Software & Algorithm
TRL: 2 - technology concept and/or application formulated
Industry or Tech Area: Big Data Analytics & Simulations; Pharmaceutical Engineering
