A theoretical study of the pressure-induced dimerization of C60 fullerene

Article Abstract:

The solid-state dimerization of C60 fullerene, which occurs under pressure through (2+2) cycloaddition of double bonds, was presented in a theoretical study. The possible crystal packings of (C60)2 molecules were calculated by minimization of the lattice energy with a bond charge intermolecular potential model. The set of dimer lattices that were derived from the fcc lattice was used to construct the initial structures for minimization. The results showed that the relative stability of the predicted structures changes significantly under pressure.

Research, Polymerization, Chemical bonds, Carbon allotropes, Monomers

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Mean activity coefficient of electrolyte solutions

Article Abstract:

The mean activity coefficient of electrolyte solutions, [gamma], specifically, the case [gamma] is less than or equal to 1, is analyzed. A model of electrolyte solution based on a psuedolattice approach is presented to compute [gamma] without using fitting parameters, where the (upper)concentration is present at which the electrolyte solution shows [gamma] is equal to 1 (molality scale).

Lattice dynamics, Electrolyte solutions, Properties, Gaussian processes

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