Computational chemistry showsway safer bio fuels

Computational chemistry shows the way to safer bio fuels

1:18 PM, 1st August 2011
Computational chemistry shows the way to safer bio fuels

COPENHAGEN, DENMARK: The word “Biofuel” sounds positively healthy. But even diesel based on organically grown corn can degrade into toxic and environmentally harmful end products if produced with the wrong method. A chemist at the University of Copenhagen has developed a mathematical tool that helps predict the environmental impact of various methods of producing the climate friendly alternatives to fossil fuel. This promises cheaper, faster and above all safer ways to develop new biofuels.

Use of plant-based bio fuels, replacing gasoline and diesel is crucial for countries. But there are several ways to transform crops to fuel and some of the methods result in bio fuels that are harmful to health as well as nature.

Solvejg Jorgensen, a computational chemist at the Department of Chemistry in Copenhagen, accounts her new computational prediction tool. The work published in “The Journal of Physical Chemistry A,” is titled - Atmospheric Chemistry of Two Biodiesel Model Compounds: Methyl Propionate and Ethyl Acetate.

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. Earlier, only if a fuel had actually been made, one could assess the environmental impact. Jorgensen showed that various production methods can be tested on the computer.

“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 takes only days,” explained Jorgensen.

Chemically bio fuel is composed of extremely large molecules. 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. 

It was therefore necessary to develop a computational tool that could save time in the lab. But Solvejg Jorgensen wasn’t really all that interested in bio fuels. What she really wanted to do was to improve existing theoretical models for the degradation of large molecules in the atmosphere.

To this end she needed some physical analysis to compare to her calculations. Colleagues at the Department of Chemistry had just completed the analysis of two bio fuels. One of these would do nicely. But Jorgensen made a mistake. And instead of adding just another piece to a huge puzzle she had laid the foundation for a brand new method.

“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. These should have been almost identical but they were worlds apart. That’s when I knew I was on to something important, said Solvejg Jorgensen, who has utilised her intimate knowledge of the theoretical tool density functional theory.

© University of Copenhagen News




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