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Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation |
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| Authors: | Manish S. Kelkar Jake L. Rafferty Edward J. Maginn J. Ilja Siepmann |
| Affiliation: | aDepartment of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556-5637, USA bDepartments of Chemistry and of Chemical Engineering and Material Science and the Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA |
| 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. |
| Keywords: | Polyhydric alcohols Viscosity Vapor–liquid equilibria Molecular simulation Thermo-physical property prediction |
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