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Stanford Chemists Develop 'Nanoreactor' for Discovering New Chemical Reactions

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The nanoreactor works like a virtual chemistry set to discover new reactions and mechanisms. This diagram describes the reaction network for methylcarbamic acid, identifying all the reactions involving it or leading to its production.Image Credit: Stanford University/Courtesy Todd Martinez

In 1952, the famous Urey-Miller experiment mixed together chemicals that were present early in Earth's history, then approximately replicated the environmental conditions on the planet at that time to see if biologically relevant organic molecules would form spontaneously. That experiment produced more than 20 molecules that are important to life, but a team of Stanford University chemists thinks it can do one step better. The group has built a computer model that can not only determine all the possible products of the Urey-Miller experiment, but also detail all the possible chemical reactions that lead to their formation. The nanoreactor, as they call the model, could help scientists discover chemical reactions and mechanisms that improve the efficiency of fuel combustion or batteries, or reveal opportunities for new drugs.

The nanoreactor works something like a virtual chemistry set. Simply enter the structure of some target chemicals into the computer model, set the environmental conditions – such as temperature or pressure – and let it run. Then, algorithms begin to solve the quantum mechanical problems for each electron in the molecules as they interact – where are they likely to move from chemical to chemical, and what mechanisms must occur for those movements to take place? Each step is recorded along the way.