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Simulation of dielectric properties and stability of clusters (H2O) i , CO2(H2O) i , and CH4(H2O) i

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Abstract

Molecular dynamics method is used for studying complex permittivity ɛ 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 ɛ(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 and CO2(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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Authors and Affiliations

  1. Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoi 20a, Yekaterinburg, 620219, Russia

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

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  1. A. E. Galashev
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  2. V. N. Chukanov
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  3. A. N. Novruzov
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  4. O. A. Novruzova
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Correspondence to A. E. Galashev.

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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.

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Galashev, A.E., Chukanov, V.N., Novruzov, A.N. et al. Simulation of dielectric properties and stability of clusters (H2O) i , CO2(H2O) i , and CH4(H2O) i . Russ J Electrochem 43, 136–145 (2007). https://doi.org/10.1134/S1023193507020024

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  • DOI: https://doi.org/10.1134/S1023193507020024

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