Parallel Computing & Air Pollution Study

[Image courtsey: Brian M. Wong, MIT]

Until now, chemistry researchers lacked an accurate model to calculate some important chemical properties such as the equilibrium and reaction rates, at varying temperatures. But recently researchers at MIT’s Department of Chemistry applied a new innovative method for performing complex computation for the thermochemical properties of hydrocarbons from petrol combustion. Their molecular models could eventually help scientists reduce air pollution.

The MIT scientists, Bryan M. Wong and Sumathy Raman, did not use approximations and so the data files and molecular models were so huge that they could only be processed using parallel methods. Using Interactive Supercomputing’s Star-P software the scientists could perform parallel computing while still working within their application of choice – Matlab. The software also allowed them to quickly interact with the data. 'Star-P' (as described in our past posting) lets scientists continue to work with their preferred tools, shielding them from the programming complexities of parallel systems. It can automatically connect MATLAB to the server and parallelises the application code.

Reference:
Bryan M. Wong and Sumathy Raman,
"Thermodynamic Calculations for Molecules with Asymmetric Internal Rotors - Application to 1,3-Butadiene", The Journal of Computational Chemistry, 28, 759 - 766 (2007).