A computational nanoreactor

13 November 2014 - Movie time

TeraChem is chemical software build on the same graphics processing units that can also be found in mobile phones and especially adapted for parallel computing. It was recently put to use as an ab initio nanoreactor by a group of Standford University researchers. (DOI). They looked for 560 picoseconds at 156 acetylene molecules polymerizing in one million steps. To speed things up shock waves were sent at regular intervals, increasing pressure and reaction rates and creating temperatures of up to 10000 K. At the end of the simulation compounds were formed like 5-methylcyclopenta-1,3-diene and benzene but also larger linear and branched chains. Surprisingly highly strained cyclopropene and highly antiaromatic cyclobutadiene also made the list. The article is fuzzy about the computational expenses made. My guess is that for the 500 picosecond movie, the researchers spent the equivalent of 40,000 regular CPU's running for one hour.