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.