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.
/Molec_Simul.pdf
|