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Crystal chemical data of high- (HT) and low-temperature (LT) modifications of lithium argyrodites with the compositions Li(7)PCh(6) (Ch=S, Se), Li(6)PCh(5)X (X=Cl, Br, I), Li(6)AsS(5)Br, and Li(6)AsCh(5)I (Ch=S, Se) based on single-crystal, powder X-ray (113 K

The recently introduced damped Coulomb potential [Wolf, D.; Keblinski, P.; Phillpot, S. R.; Eggebrecht, J. J. Chem. Phys. 1999, 110, 8254] is analyzed and slightly modified to obtain a significant improvement of dielectric properties when applied to simulations of dipolar liquids. It is used in molecular dynamics simulations of TIP3P and SPC water models. The results are compared with simulations using Ewald summation and the CHARMM shifted-force potential. A transferable scheme for parametrization of damping constants and cutoff radii is given. With a cutoff distance of only 9 Å, static properties such as average potential energy, particle density, and radial distribution functions, dynamic properties such as velocity autocorrelation function and dipole moment relaxation, and the dielectric constant are found to be in good agreement with the reference Ewald simulations.

Despite great technological relevance, the initial steps of nucleation and crystal growth from solution are still poorly understood. While experimentally difficult to access, simulations in principle may provide insight at the atomic level. However, in most cases the computational demand dramatically exceeds the scope of current hardware. Since crystallization usually occurs on time scales much larger than the few ns of a molecular dynamics simulation, special techniques for the study of rare events are of particular interest. In the present work the nucleation of sodium chloride aggregates from aqueous solution is investigated from path sampling molecular dynamics simulation. The introduced simulation schemes appear to be widely applicable.

Form follows the ion: The morphogenesis of fluorapatite–gelatine nanocomposites is studied from both electron microscopy and atomistic simulation revealing ion impregnation effects on the growth mechanisms. Depending on the ionic species used for pre‐treatment of the organic component dramatic changes of the mesoscopic structuring are observed.