A. E. Galashev, O. R. Rakhmanova and V. N. Chukanov
Abstract—The simulation of the absorption of CO2molecules by the (H2O)10 cluster is performed by the molecular
dynamics method using the modified TIP4P model of water. The detailed
structure of (CO2)i(H2O)10 clusters (0≤i≤11) is analyzed by the
statistic geometry method based on the construction of the Voronoi
polyhedra. The obtained distributions of the geometric elements of
polyhedra indicate the significant changes in the structure of a cluster after the absorption of one CO2 molecule. Only polyhedra characterizing the structure of unstable water clusters that absorbed six or seven CO2 molecules demonstrate a nonsphericity close to the ideal tetrahedron.
Linear CO2 molecule tends to be oriented in a cluster so that the
average angle formed by this molecule and permanent dipole moments of
water molecules would be equal to about 30.