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Elsevier, Fluid Phase Equilibria, 2(260), p. 218-231

DOI: 10.1016/j.fluid.2007.06.033

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Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

Journal article published in 2007 by Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn ORCID, J. Ilja Siepmann
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Reverse nonequilibrium molecular dynamics in the canonical ensemble and coupled–decoupled configurational-bias Monte Carlo simulations in the Gibbs ensemble were used to predict the low-shear rate Newtonian viscosities and vapor–liquid coexistence curves for 1,2-butanediol, 1,3-butanediol, 1,4-butanediol, 2-methyl-1,3-propanediol, and 1,2,4-butanetriol modeled with the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field. Comparison with available experimental data demonstrates that the TraPPE-UA force field yields very good predictions of the viscosities and vapor–liquid coexistence curves. A detailed analysis of liquid structure and hydrogen bonding is provided.