Skip to main content

Calculating the properties of catalysts for chemical development

Scroll down

Case study

Calculating the properties of catalysts for chemical development

Current research by the School of Chemistry at Cardiff University involves looking at ways to convert methane gas to methanol to make it easier to transport, at how to covert glycerol – a side product of biodiesel production – into new, usable products, and at whether it is possible to convert CO2 into methanol and so contribute to a reduction in global warming by using carbon dioxide in manufacturing.

“We try to work out at atomistic level how reactions take place on the surfaces of catalysts, and why you need certain metals or oxides to do the catalysis for you. We look at how the molecules absorb using the computer, and then compare that to experiments in the academic labs,” says Dr David Willock.

The team uses Supercomputing Wales as well as other UK facilities including ARCHER in Edinburgh, Isambard in Bristol and Thomas at UCL in London.

“We require a lot of calculation power. If we’re trying to look at a few hundred atoms we run generally about 200 cores at a time, so we need access to a supercomputer that can give us a slot when we need it,” Willock says.

To use ARCHER and Thomas, Willock has to submit a bid every six months and is granted a set amount of computer power on each.

“Supercomputing Wales, on the other hand, is free at the point of use for academics in Wales, so we can just try things on Supercomputing Wales that we can’t afford to try on the other facilities. We can use it as a test bed and then, if we’ve got a really big calculation to do, we’ll take it to ARCHER,” he says.

Work is completed faster on ARCHER, but the accessibility of Supercomputing Wales makes it invaluable, he says.

“And Supercomputing Wales isn’t just the machine – it’s the people that help you run on it. We don’t compile the code we use by ourselves, for example; we give it to the Supercomputing Wales RSEs to compile for us. They get the code up and running efficiently, they know all the best libraries to use and compiler options for their hardware. It would take us a long time to set it up ourselves.

“They also help us with any particular scripts for defining the chemical problem on the supercomputer that we’ve written ourselves, which sometimes need a bit of tweaking. We have a good relationship and the team has always been really responsive,” Willock says.

Get in touch

Supercomputing Wales
Data Innovation Research Institute
Cardiff University
Trevithick Building
CF24 3AA