Ionic association in electrolyte solutions: A Voronoi polyhedra analysis

Abstract

Voronoi polyhedra analysis of the local structure of water from ambient to supercritical conditions A Voronoi polyhedra analysis of structures of liquid water Voronoi polyhedra (VP) analysis of ionic solutions generated via Monte Carlo simulations for a wide range of concentrations and ionic charges are reported. The properties investigated are the VP volumes, VP surface shared with unlikellike-ions and VP nonsphericity configurational mean values distributions. The study shows that high concentrations favor a molten salt like structure while low concentrations tend to disrupt such ordering so small aggregates are more likely. The degree of separation between these forms is strongly determined by the charge of the ions. In the limit of low concentrationsihigh ionic charge, small clusters with some chainlike character are present which anticipates several features characteristic of the low density liquid-gas transition of the restricted primitive model.

The local structure of various hydrogen bonded liquids: Voronoi polyhedra analysis of water, methanol, and HF

“…The distribution of the asphericity parameter of the VP of the molecules are shown in Fig. 45 By analyzing the distribution of the VP as a function of both their volume and nonsphericity parameter ␣ ͑i.e., a parameter similar, although not identical to ͒ they found that the larger a VP is, the smaller is the average value of ␣, i.e., the more spherical is the polyhedron. As is seen, the VP are considerably more spherical in argon than in the three hydrogen bonded liquids.…”

Study of the triplet and pair structure of strong electrolytes modeled via truncated Coulomb interactions

“…As mentioned before, the model potential used here has been widely utilized in other works 18,[20][21][22] to model various electrolyte solutions. The interaction consists of a repulsive short-range core and a Coulomb tail, which is truncated and shifted according to…”

Structural organization of sterol molecules in DPPC bilayers: a coarse-grained molecular dynamics investigation

“…The area per lipid was determined using the Voronoi tessellation method. 31 The Voronoi method provides a powerful approach to investigate the geometric structure of liquids 32 and to analyse the lateral organisation of the bilayer structure. 14 The construction was performed by projecting the coordinates of the PO4 beads of the DPPC lipids and the ROH beads of the CHOL, on to the bilayer plane (xy) (See Figure 1A for bead labels).…”