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Главная » Статьи » 2010 » Molecular Simulation

Simulation of hydrocarbon molecules’ absorption by ultra disperse water medium

Molecular Simulation. Vol. 36, No. 4, April 2010, 273–282

Simulation of hydrocarbon molecules’ absorption by ultra disperse water medium

A.Y. Galashev


Abstract. Uptake of acetylene and ethane molecules by a disperse aqueous system was simulated by molecular dynamics. The cluster (H2O)20 remains stable until the number of the captured C2H2 molecules becomes larger than 3 and the number of the C2H6 molecules becomes more than 4. Addition of acetylene molecules to the disperse aqueous system increases both the real and imaginary parts of the dielectric permittivity in the frequency range 0 ω 1000 cm-1. However, capturing of ethane molecules decreases the dielectric permittivity in the same frequency range. The integral IR absorption coefficient of the disperse system containing C2H2 and C2H6 molecules increases. The heat-radiating power of the clusters decreases upon absorption of ethane molecules and increases when acetylene molecules are added to the water cluster. Absorbed C2H2 molecules are aligned with the tangent to the water core of the cluster, thus impeding their penetration into the aggregate and, hence, decreasing the solubility of acetylene.


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