Topological microstructure analysis of the TIP4P-EW water model

Abstract

Molecular dynamics (MD) simulations of rigid water model TIP4P-EW at ambient conditions were carried out. Delaunays simplexes were considered as structural elements of liquid water. Topological criterion which allows to identify the water microstructure in snapshot of MD cell was used to allocate its dense part. Geometrical analysis of water Delaunays simplexes indicates their strong flatness in comparison with a regular tetrahedron that is fundamentally different from the results for dense part of simple liquids. The statistics of TIP4P-EW water clusters was investigated depending on their cardinality and connectivity. It is similar to the statistics for simple liquids and the structure of this dense part is also a fractal surface consisting of the free edges of the Delaunays simplexes.

Keywords

• molecular dynamics
• water
• microstructure
• Delaunay triangulation