MIT has used parallel computing to develop molecular models that could help scientists reduce air pollution.
The researchers at MIT’s Department of Chemistry have discovered a new method for calculating the thermochemical properties of hydrocarbons from petrol combustion.
Before now, scientists lacked an accurate model to calculate properties, such as the equilibrium and reaction rates, at varying temperatures. The methods used by the MIT scientists did not use approximations, meaning the data files and molecular models were so huge they could only be processed using parallel methods. The results were published last month in the Journal of Computational Chemistry.
Interactive Supercomputing’s Star-P software was instrumental in the research – allowing the scientists to use parallel computing while still working within their application of choice – Matlab. It also allowed them to quickly interact with the data.
‘Star-P lets our scientists continue to work with their preferred tools, shielding them from the programming complexities of parallel systems. It automatically connects MATLAB to the server and parallelises the application code on the fly,’ said Bryan Wong, lead author of the MIT paper.