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An improved central force model for water recently developed was used to perform a molecular dynamics simulation of a 1.1 m aqueous CaC12 solution at the experimental density at room temperature. The ion-water potentials were derived from ab initio calculations. The solution was simulated for 10 ps at 300 K. A new X-ray scattering study of a CaClz solution was performed at the same concentration and temperature. The structure function and the radial distribution function were evaluated with geometrical models. The comparison between experimental and theoretical results is performed on the level both of the structure function and of the interparticle radial pair distribution functions. More detailed results about the structure of the cationic hydration shell are also presented and compared with results of other recent simulation and neutron diffraction work.

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Chirality is widespread in natural systems, and artificial reproduction of chiral recognition is a major scientific challenge, especially owing to various potential applications ranging from catalysis to sensing and separation science. In this context, molecular imprinting is a well-known approach for generating materials with enantioselective properties, and it has been successfully employed using polymers. However, it is particularly difficult to synthesize chiral metal matrices by this method. Here we report the fabrication of a chirally imprinted mesoporous metal, obtained by the electrochemical reduction of platinum salts in the presence of a liquid crystal phase and chiral template molecules. The porous platinum retains a chiral character after removal of the template molecules. A matrix obtained in this way exhibits a large active surface area due to its mesoporosity, and also shows a significant discrimination between two enantiomers, when they are probed using such materials as electrodes.