Equimolar mixture of water and hydrogen fluoride under pressure. Quantum simulations have shown that both pressure and chemistry weaken H-bonding in the mixture and have identified molecular complexes formed under pressure, including hydronium fluoride. These simulations involved 600 atoms and the optimization Of 5*10^8 degrees of freedom at each MD step (1 ps ~ 15,000 steps). They were possible on the Lab ASCI machines, using a highly optimized version of the JEEP code.

UCRL-MI-140705
Date last modified: 10/09/00
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