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

Manish S. Kelkar; Jake L. Rafferty; Edward J. Maginn; J. Ilja Siepmann

doi:10.1016/j.fluid.2007.06.033

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

Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn, J. Ilja Siepmann

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

69 Scopus citations

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.

Original language	English (US)
Pages (from-to)	218-231
Number of pages	14
Journal	Fluid Phase Equilibria
Volume	260
Issue number	2
DOIs	https://doi.org/10.1016/j.fluid.2007.06.033
State	Published - Nov 1 2007

Bibliographical note

Funding Information:
Financial support from the National Science Foundation (CTS-0553911), the Air Force Office of Scientific Research (F49620-03-1-0212), and a Graduate School and an Owens Fellowship (J.L.R.) are gratefully acknowledged. Computer resources were provided by the Minnesota Supercomputing Institute and the University of Notre Dame’s Center for Research Computing.

Keywords

Molecular simulation
Polyhydric alcohols
Thermo-physical property prediction
Vapor-liquid equilibria
Viscosity

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title = "Prediction of viscosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation",

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.",

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author = "Kelkar, {Manish S.} and Rafferty, {Jake L.} and Maginn, {Edward J.} and {Ilja Siepmann}, J.",

note = "Funding Information: Financial support from the National Science Foundation (CTS-0553911), the Air Force Office of Scientific Research (F49620-03-1-0212), and a Graduate School and an Owens Fellowship (J.L.R.) are gratefully acknowledged. Computer resources were provided by the Minnesota Supercomputing Institute and the University of Notre Dame{\textquoteright}s Center for Research Computing.",

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doi = "10.1016/j.fluid.2007.06.033",

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AU - Rafferty, Jake L.

AU - Maginn, Edward J.

AU - Ilja Siepmann, J.

N1 - Funding Information: Financial support from the National Science Foundation (CTS-0553911), the Air Force Office of Scientific Research (F49620-03-1-0212), and a Graduate School and an Owens Fellowship (J.L.R.) are gratefully acknowledged. Computer resources were provided by the Minnesota Supercomputing Institute and the University of Notre Dame’s Center for Research Computing.

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Y1 - 2007/11/1

N2 - 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.

AB - 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.

KW - Molecular simulation

KW - Polyhydric alcohols

KW - Thermo-physical property prediction

KW - Vapor-liquid equilibria

KW - Viscosity

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

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