Design of the Algorithm for Packaging of Water Molecules in a Fixed Volume

The question about the closest symmetrical packing of chemical substance species (molecules, ions, polymer chains, nanoparticles, etc.) is a subproblem of predicting the structure of matter, in particular, the structure of a crystal, information about which makes it possible to predict almost all of its properties. The design of mathematical models for the closest symmetrical packing is an important and a challenging task for the practical application of optimization theory in theoretical chemistry. Here, we report about the development of the algorithm for water molecules’ symmetrical packing in a closed space of rectangular parallelepiped.