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Volume 122, Issue 17, 01 May 2005
122(2005); http://dx.doi.org/10.1063/1.1903943View Description Hide Description
Electronic structure calculations predict the existence of a novel type of a chemically bound noble gas compound. The predicted species is an extended linear and periodic polymer, made of the repeat unit –(XeCC)–, where CC is the acetylenic group. The polymer has a strong partly ionic nature, with positive partial charge on the xenon atoms and a negative one on the CC groups. High energy barriers are found for the removal of a Xe atom from the chain, indicating high stability. This is the first polymer with a noble-gas-containing building block.
A molecular dynamics simulation of the electrical conductivity behaviors of highly concentrated liquid ammoniates : Comparison with experimental measurements122(2005); http://dx.doi.org/10.1063/1.1902883View Description Hide Description
In this paper, we present a molecular dynamics simulation study devoted to the calculation of the electrical conductivities of highly concentrated liquid electrolytes as a function of their dilution. As an illustration, we give the first such study of the ammoniate . The theoretical results are presented together with experimental data obtained at , and show that the calculated conductivities are in agreement with the experimental values in the whole salt dilution range provided that correlations between the species in the solution are taken into account. Indeed, the usual Nernst–Einstein relation is a crude approximation to calculate accurately the conductivities in such high concentrated electrolytes.