A first-principle description of liquid BeF2 and its mixtures with LiF: 1: Potential development and pure BeF2

Article Abstract:

The construction of an interaction potential for BeF2 and its mixtures with LiF on a purely first-principles basis is accounted. It is shown that a full aspherical ion (AIM) potential can reproduce the ab inito calculated forces and multipoles for a set of configurations that spanned both tetrahedrally and octahedrally coordinated structures of BeF2 and it is also shown that the potential predicted reasonable behavior for the equation of state for densities close to those of the liquid around melting.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Lithium Compounds, Beryllium

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Two positions of potassium in chemically doped C60 peapods: an in situ spectroelectrochemical study

Article Abstract:

The state of doping of fullerene peapods C(sub 60) single wall carbon nanotubes treated with potassium vapor is investigated in spectroelectrochemistry. The heavy chemical doping leads to the insertion of potassium into the tube, which is responsible for downshift silver(2) mode, whereas electrochemical doping introduces charges to fullerene only indirectly through the nanotube wall.

Electrochemistry, Nanotubes, Fullerenes

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A microscopic description of concentrated potassium fluoride aqueous solutions by molecular dynamics simulation

Article Abstract:

This study describes the microscopic structure and dynamic properties of potassium fluoride aqueous solutions. This is done using the molecular dynamics simulation method on the basis of Coulomb plus standard Lennard-Jones and Tosi-Fumi ion interactions.

Ions

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