Solvejg Jorgensen of the Department of Chemistry in Copenhagen was actually aiming to improve existing theoretical models for the degradation of large molecules in the atmosphere.
For this, she needed some physical analysis to compare to her calculations. Colleagues had just completed the analysis of two biofuels, and one of these would do nicely. But Jorgensen made a mistake.
“I accidentally based my calculations on the wrong molecule, so I had to start over with the right one. This meant I had two different calculations to compare,” she says.
“These should have been almost identical but they were worlds apart.”
Her work shows that bio fuels produced by the wrong synthesis path will decompose to compounds such as health hazardous smog, carcinogenic particles and toxic formaldehyde.
Chemically, biofuel is composed of extremely large molecules. And, Jorgensen found, there’s a huge difference in toxicity depending on how the molecules were assembled during production.
But Jorgensen’s work also shows that different production methods can be tested on the computer, leading to cheaper and safer biofuel development.
“There is an almost infinite number of different ways to get to these fuels. We can show the least hazardous avenues to follow and we can do that with a series of calculations that take only days,” says Jorgensen.