Predicting molecular properties using advanced computing
We are developing catalysts which remove deadly carbon monoxide from confined environments to save lives.
The build up of toxic carbon monoxide in confined inhabited environments, such as submarines, space exploration, deep-sea diving and mining can have critical consequences.
A solution is to convert the carbon monoxide to carbon dioxide using a catalyst, however, these catalysts must be highly active and stable as many lives depend on their prolonged effective operation.
Molpro, and in particular its capability for very accurate computations on large molecules, has become a valuable tool for estimating thermochemical and kinetic data for substances and reactions involved in our development of new materials and processes
Our solution
In collaboration with Molecular Products, fundamental research on copper manganese oxide (Hopcalite) performed within the School established the complex relationships between the catalyststructure, activity and the preparation parameters, identifying ways of making better catalysts. This discovery was used by Molecular Products to manufacture more robust and active commercial Hopcalite catalysts.
Global distribution
Molpro software is distributed under licence through us and re-sellers who operate in China, Japan, Brazil, Taiwan, Russia, Poland and the USA.
Our impact
These catalysts are now used daily and many lives depend on them. Molecular products supply many navies, including the UK, Australia, Canada, US, France, India and Singapore. Our research has also resulted in the launch of devices suitable for use in safe havens in mines, providing the possibility for life support in case of accidents, The research allowed Molecular Products to expand sales into new global markets like China, increase sales and provide safer working environments for many people.
Detholiad o gyhoeddiadau
- Werner, H. et al., 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), pp.242-253. (10.1002/wcms.82)