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  • 1
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 70 (1999), S. 4316-4323 
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: Resistance heating of the gasket strip in a gem-anvil high pressure cell was successful in obtaining sample temperatures up to 1100 °C, under pressures up to 4.0 GPa. The heating capabilities, as well as the mechanical and chemical stability, of several different gasket strips (two Ni-based alloys, Ta, Pt/Rh, and a Re/Mo alloy) with different design shapes, and two different single-crystal anvil materials (diamond and cubic zirconia) were investigated. Two gasket-strip designs were found to provide optimum uniform heating conditions while decreasing the required current needed to achieve 1100 °C. Two anvil systems were investigated to reduce the temperature increase of the pressure cell body. Cubic zirconia anvils reduced the cell-body temperature to 100 °C at sample temperatures up to 1100 °C. However, zirconia anvils often failed during heating and almost always failed during cooling. Diamond anvils with cubic zirconia mounting plates also permitted temperatures up to 1100 °C to be reached without anvil failure. However, the cell-body temperature increased to 300 °C. A sealed vacuum-type chamber was employed to eliminate the problem with gasket and anvil oxidation. The optimized operating parameters reported here provide a routine method for high temperature-high pressure studies. The method was used to densify and sinter nanosize amorphous silicon nitride and γ-alumina powders at high temperatures and high pressures.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1573-9171
    Keywords: hydration ; computer simulation ; Monte Carlo ; potential functions ; intermolecular interactions ; nucleic acids
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Three systems of potential functions (PF) which are used in simulations of hydration of bioorganic molecules have been compared: Poltev and Malenkov (PM), Weiner and Kollman (WK) (used in the widespread AMBER program), and OPLS (optimized potentials for liquid simulations) of Jorgensen (J). The values of interaction energies of individual water molecules with single molecules of nucleic bases calculatedvia PM potentials are in somewhat better accord with mass spectrometric data than those calculatedvia WK PF. OPLS give much smaller energy values for all compounds considered; therefore they were not used in further computations. Monte Carlo simulation of hydration of 9-methyladenine, 1-methyluracil, and 1-methylthymine in systems with 300 water molecules and periodic boundary conditions have been performed. Simulations with PM potentials give better agreement with the experimental data on hydration energies than those with WK PF that allows to prefer PM PF for simulation of hydration of nucleic acids.
    Type of Medium: Electronic Resource
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