(Super 2070)Pb NMR, powder diffraction, and Monte Carlo studies of Pb(sub x)M(sub 1-x)(NO3)2 solid solutions

Article Abstract:

A quantitative analysis of the chemical shifts, shielding tensors, spectral intensities and energetic of the solid solutions [Pb,Sr](NO3)2 and [Pb,Ba](No3)2 and discuss their implications for the thermodynamics of ion clustering in such systems is presented. Monte Carlo simulation of the spectral intensities viewed that the ion are slightly clustered in the crystal, which disagrees with a conventional but specious analysis of the dependence of the unit cell volume on composition.

Lead, Spectra, Strontium

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Monte Carlo structure simulations for aqueous 1,4-dioxane solutions

Article Abstract:

Monte Carlo structure simulations are used to study water-dioxane interactions in aqueous solutions with increasing dioxane concentrations. The structure analysis shows that in aqueous solution the dioxane molecules arrange at a distance of 4-8 [Angstrom] for the ring symmetry and each dioxane oxygen forms one hydrogen bond to a water molecule, indicating dioxanes unique hydrogen-bond acceptor character.

Molecular structure, Aqueous solution reactions

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Kinetic Monte Carlo study of competing hydrogen pathways into connected (100), (110), and (111) Ni surfaces

Article Abstract:

A computational kinetic Monte Carlo (KMC) experiments that examines the time scale and pathways of H-atom mobility across the step edges connecting (100), (110), and (111) surfaces and the time-scale and pathway of H-atom penetration in the sublayer of the surfaces is reported. The activation energies for H mobility from site-to-site using a realistic potential energy function are also determined.

Nickel, Surface chemistry

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