Аннотация:The research addresses the problem of chirality existence in modeling water
with various impurity molecules using new numerical algorithm of chirality determination.
It is based on asymmetry analysis of molecular system composed of water
molecules. The following molecular systems are investigated: (1) small water clusters
such as (H2O)n, K+(H2O)m, and Na+(H2O)m (n = 4÷8, m = 5÷10) at temperature
1 K; (2) (H2O)n, K+(H2O)p, and Na+(H2O)p (n = 4÷9, p = 5÷8) at temperature
300 K; and (3) chiral biological molecules of L-valine, D-valine, L-glycerose, and
D-glycerose and left or right water clusters (H2O)4 with water molecule’s shell with
thickness varied from 4 to 14 Å with a step of 2 Å. The systems (1), (2) are
investigated by Monte Carlo method and the interaction is simulated with
Poltev-Malenkov potentials. Systems (3) are initiated using Solvate software, and
then aqueous systems are optimized by the conjugate gradient algorithm using the
MMFF94 potential. It is revealed that there is no predominance of right-handed or
lefthanded substructures in all studied configurations of water molecules. But in
small aqueous systems (2), (3), the number of types of water structures, taking into
account chirality, depends on the presence of impurity ion and its type.