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| Planetary Science | Physical Chemistry | Materials Science | |
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| Uranus and Neptune are composed mostly of ice-water, ammonia and methane. | Molecular dissociation and equation of state of energetic materials. | Synthesis of new materials by quenching high-P phases. | |
Our investigations on fluids under pressure are aimed at: (i) determining the structural and dynamical properties of molecular liquids under pressure, by performing quantum molecular dynamics simulations (QMD); (ii) developing algorithms and codes to model molecular dissociation and chemical reactions under pressure, by building on existing QMD techniques. Our QMD simulations focus on hydrogen bonded mixtures of water with other molecular fluids containing C, N, O and F, and in particular on water/ammonia and water/methane mixtures under thermodynamic conditions similar to those of outer planet interiors. They also include non hydrogen bonded, low-Z fluids such as hydrogen, oxygen and carbon dioxide. Our investigations are carried out in connection with static and dynamic high pressure experiments performed in the Physics & Advanced Technologies Directorate, at the Laboratory. More detailed information on several of our research projects on liquids under pressure: |
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| [QSG-Home | Fluids Under Pressure | Computational Biology | Surfaces and Nanostructures] [LLNL Home | Physics & Advanced Technologies] |
UCRL-MI-140705
Date last modified: 10/09/00
Contact Miriam Rinnert for website information