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Car group working out water’s molecular mysteries

[From Advanced Scientific Computing Research (ASCR) Discovery webzine] Nov 13, 2013. Water molecules seem simple, containing three atoms – two hydrogens and one oxygen. But this basic structure gets complicated as these molecules interact. Strong attractions between the molecules’ atoms lead to water’s high boiling point. Water molecules’ shape and organization in ice make it an unusual solid, with less density than the liquid state.

Because of these challenges and water’s importance for chemistry, biology, the environment and novel energy sources, researchers want a handle on how groups of water molecules behave around each other.

The Princeton University team of Robert A. DiStasio Jr., Biswajit Santra and Roberto Car has been studying water in depth on supercomputers. This year, they’re probing its microscopic structure with an ASCR Leadership Computing Challenge (ALCC) grant of time on Argonne National Laboratory supercomputers. Read the full article here…