Computational chemistry predicts toxic biofuels without producing a single drop

There are several ways to produce plant-based bio fuels, but some of the methods result in bio fuels that are harmful to health as well as nature.

Now a computational chemist at the Department of Chemistry in Copenhagen has revealed that it is possible to predict just how toxic the fuel will become without producing a single drop.

Solvejg Jorgensen has shown that various production methods can be tested on the computer.

This promises cheaper, faster and above all safer development of alternatives to fossil fuel.

Among other things the calculations of the computer chemist show that bio fuels produced by the wrong synthesis path will decompose to compounds such as health hazardous smog, carcinogenic particles and toxic formaldehyde.

“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,” explained Jorgensen.

Jorgensen was astonished to learn from her calculations that there is a huge difference in toxicity depending on how the molecules were assembled during production.

She was also more than a little pleased that she could calculate very precisely the degradation mechanisms for a bio fuel molecule and do it fast.

Accounts of her new computational prediction tool are published in acclaimed scientific periodical The Journal of Physical Chemistry A.

Vibeke F. Andersen, Tesfaye A. Berhanu, Elna J. K. Nilsson, Solvejg Jørgensen, Ole John Nielsen, Timothy J. Wallington, Matthew S. Johnson. Atmospheric Chemistry of Two Biodiesel Model Compounds: Methyl Propionate and Ethyl Acetate. The Journal of Physical Chemistry A, 2011; : 110728091620061 DOI: 10.1021/jp204819d

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