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Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 2. The Microstructure
Computer Simulation of the Absorption of CO2 Molecules
by Water Cluster: 2. The Microstructure



Colloid Journal, Vol. 67, No. 3, 2005, pp. 278–284. Translated from Kolloidnyi Zhurnal, Vol. 67, No. 3, 2005, pp. 315–321. Original Russian Text Copyright © 2005 by Galashev, Rakhmanova, Chukanov.

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.

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Категория: Colloid Journal | Добавил: watercluster (20.03.2009)
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