Abstract
Liquid ethyleneglycol models of 1000 molecules in a simple cell shaped as a rectangular parallelepiped are constructed using molecular dynamics at temperatures of 268 to 443 K and a system pressure maintained close to zero. The cavities (pores) in ethyleneglycol and the time and temperature dependence of their sizes are analyzed. The pores are found to arise in fluctuation in different areas of the model and to collapse rather quickly without exhibiting any dynamic connection. The radii of the largest pores are shown to grow from 1.674 to 2.174 Å formed predominantly by hydrogen and carbon atoms and appreciably depleted of oxygen atoms. It is established that the largest pores could easily accommodate argon atoms at temperatures above 385 K. The solubility of argon in ethyleneglycol is estimated as 0.1 mol % at 403 K and 0.5 mol % at 423 and 443 K.
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Original Russian Text © D.K. Belashchenko, M.N. Rodnikova, N.K. Balabaev, I.A. Solonina, 2013, published in Zhurnal Fizicheskoi Khimii, 2013, Vol. 87, No. 7, pp. 1171–1176.
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Belashchenko, D.K., Rodnikova, M.N., Balabaev, N.K. et al. Studying the cavities in liquid ethyleneglycol. Russ. J. Phys. Chem. 87, 1145–1150 (2013). https://doi.org/10.1134/S003602441307008X
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DOI: https://doi.org/10.1134/S003602441307008X