Reaction Modeling Enhances Experiment

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A computational chemistry system developed this year further advanced a long-standing goal of theoretical chemistry—using theory to discover new reaction pathways and chemical products. The new system, called an “ab initio nanoreactor,” was devised by Todd J. Martínez and coworkers at Stanford University (Nat. Chem. 2014, DOI: 10.1038/nchem.2099). The approach uses ab initio molecular dynamics accelerated by graphical processing units (computer video cards) to simulate chemical reactions. In the simulations, the nanoreactor identifies some products already found by experimental means but also some not yet discovered—typically because chemists haven’t been able to re-create in the lab the high temperatures and pressures needed to make them. Martínez and coworkers used the system to simulate the polymerization of acetylene and the production of biomolecules and other complex products from simple compounds typical of those found on early Earth, similar to the classic 1953 Urey-Miller experiment. The computational system mixes and compresses compounds ...