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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