Water Under Extreme Conditions Fermilab在极端条件下的水费米实验室.pptVIP

Astrochemistry: Discovery of Novel Forms of Water in Uranus and Neptune Nir Goldman Lawrence Livermore National Laboratory March 8th, 2006 This work was performed under the auspices of the U. S. Department of Energy by the University of California Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48. Uranus and Neptune have similar properties Voyager II data provides indirect insight into planetary interiors Voyager II spacecraft data shows Uranus and Neptune have strong magnetic fields Due to unique forms of water in interior? Novel lattice phases? Estimate of interior composition is based on the density profile, and assumed chemistry and Equation of State models H2O dissociation could yield high magnetic field Conductivity of matter inside planet crudely characterizes the flow that produces the planetary magnetic field Water inside Uranus and Neptune could have high conductivity Maybe caused by complete molecular ionization: H2O 2H+ + O2- Exotic phase: Superionic water? Equation of state models yield very diverse results for H2O at extreme conditions Gas guns and Diamond Anvil Cells are used to achieve extreme conditions Molecular Dynamics simulations (MD) can provide key answers Calculate molecular trajectories via Newtonian mechanics: MD recreates system on computer as close to nature as possible Underlying physics is very simple. However: Computationally, MD can be very difficult Real challenge is in coming up with decent Potential Energy Surface [model; V(rN)] Example of MD – simulation of ambient liquid water Ab initio MD provides structural and dynamic info about “extreme water” Car-Parrinello Molecular Dynamics (CPMD) ab initio MD software Explicit modeling of electrons and nuclei (few empirical equations) Density Functional Theory (DFT) based MD, using a plane-wave basis set Use larger system size and much larger basis set: 54 H2O, 120 Ry (vs. 32 H2O, 70 Ry) CPMD is about 150,000 lines of F90. The computational engine is th