منابع مشابه
A polarizable ion model for the structure of molten AgI.
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten AgI at 923 K using a polarizable ion model. This model is based on a rigid ion potential, to which the many body interactions due to the anions induced polarization are added. The calculated structure factor is in better agreement with recent neutron diffraction data than that obtain...
متن کاملA polarizable ion model for the structure of molten CuI.
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten CuI at 938 K using a polarizable ion model. This model is based on a rigid ion potential to which the many body interactions due to the anions induced polarization are added. The calculated structure factor reproduces the clear sharp prepeak observed in neutron diffraction data. The ...
متن کاملImproved Rigid Ion Model of Molten Zinc Chloride
We have developed a new rigid ion model for the simulation of molten ZnCL. A molecular dynamics simulation of this model under a constant pressure of 1 atm and a constant tempera ture of 1200 K resulted in a successful description of the short-range order in the liquid state. The resulting short range structure is presented with respect to the coordination of the Zn 2+ ions and the Z n C I Z n ...
متن کاملThermal Conductivity of Molten Alkali Halides and Their Mixtures
Thermal conductivity of molten alkali halides and their mixtures with common anions is measured as a function of temperature. Use is made of the most reliable method of coaxial cylinders made of platinum, with radiation heat transfer being taken into account. It is found to vary directly with temperature. Expressions for its temperature dependence are derived from the experimental observations....
متن کاملSelective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study
In this article, theoretical studies on the selective complexation of the halide ions (F¯, Cl¯ and Br¯) and ion pairs (Na+F¯, Na+Cl¯ and Na+Br¯) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on t...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1971
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v71-658