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Simulation of Dielectric Properties and Stability of Clusters (H2O)i, CO2(H2O)i, and CH4(H2O)i
Simulation of Dielectric Properties and Stability of Clusters
(H2O)i, CO2(H2O)i, and CH4(H2O)i

Russian Journal of Electrochemistry, 2007, Vol. 43, No. 2, pp. 136–145. © Pleiades Publishing, Ltd., 2007. Original Russian Text © A.E. Galashev, V.N. Chukanov, A.N. Novruzov, O.A. Novruzova, 2007, published in Elektrokhimiya, 2007, Vol. 43, No. 2, pp. 143–153.

A. E. Galashev, V. N. Chukanov, A. N. Novruzov, and O. A. Novruzova

Abstract—Molecular dynamics method is used for studying complex permittivity ε and the stability of individual
water clusters as a function of the number of involved molecules (7≤i≤20) and also the corresponding
characteristics of water aggregates with a captured CO2 or CH4 molecule. Absorption of the latter molecules
leads to considerable changes in dielectric properties and stability of clusters. In particular, upon the addition
of a CO2 molecule to a water cluster, the oscillation parameters of the real and imaginary parts of the permittivity
change. Capture of a CH4 molecule by a water aggregate changes the ε(ω) dependence from the relaxation
to resonance type. For i ≥15, the thermal stability of individual water clusters can be lower than that of aggregates
CO2(H2O)i and CH4(H2O)i. The mechanical stability of (H2O)i ≥13 clusters can exceed that of heteroclusters
under consideration. Clusters (H2O)i andCO2(H2O)i have approximately the same dielectric stability,
whereas aggregates CH4(H2O)i exhibit lower stability with respect to electric perturbations.

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