Articles you may be interested inThe solvation of Cl−, Br−, and I− in acetonitrile clusters: Photoelectron spectroscopy and molecular dynamics simulations Constant pressure molecular dynamics simulations of the dodecamers: d(GCGCGCGCGCGC)2 and r(GCGCGCGCGCGC)2 Structure and dynamics of undercooled and glassy aqueous ionic solutions by NMR, Xray and neutron scattering AIP Conf.The supposedly very simple system of a saturated solution of ZnBr 2 in water exhibits unusually complex and therefore interesting structural behavior. Motivated by this, Mager did a detailed x-ray diffraction study ͑Th. Mager, PhD. thesis, Universität Würzburg, 1991͒, and we performed a long molecular dynamics ͑MD͒ simulation-using potential parameters from the general purpose GROMOS force field-of such a solution, which can be grossly characterized by the formula ZnBr 2 •3H 2 O. We start by calculating those properties that are directly accessible through the experiment from the MD simulation, in order to validate the physical relevance of the simulation. Seeing that the simulation delivers results that are compatible with those of the experiment, we proceed by analyzing the MD simulation in much more detail according to the static and dynamic structure of the system, thereby gaining insight into the structural behavior of ZnBr 2 •3H 2 O that is very difficult, if at all possible, to get from experimental studies. To this end we use the Voronoi algorithm to define coordination shells around atoms and ions in ZnBr 2 •3H 2 O. We study the time averaged as well as the time-resolved geometry and composition of these coordination shells and find that octahedral coordination of Zn 2ϩ ions is the dominant geometry in ZnBr 2 •3H 2 O, and that these octahedra are remarkably stable ͑after 1 ns only 10% decayed͒. We further find evidence for polymerlike Zn 2ϩ chains, where O atoms of water and Br Ϫ ions connect the Zn 2ϩ ions.