TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols

An extension of the transferable potentials for phase equilibria−united atom (TraPPE-UA) force field to acrylate and methacrylate monomers is presented. New parameters were fit to the liquid density, normal boiling point, saturated vapor pressure, and (where experimentally available) critical consta...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2009-05, Vol.113 (18), p.6415-6425
Main Authors: Maerzke, Katie A, Schultz, Nathan E, Ross, Richard B, Siepmann, J. Ilja
Format: Article
Language:English
Subjects:
B: Statistical Mechanics, Thermodynamics, Medium Effects
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Summary:An extension of the transferable potentials for phase equilibria−united atom (TraPPE-UA) force field to acrylate and methacrylate monomers is presented. New parameters were fit to the liquid density, normal boiling point, saturated vapor pressure, and (where experimentally available) critical constants of 1,3-butadiene, isoprene, methyl acrylate, and methyl methacrylate using Gibbs ensemble Monte Carlo simulations. Excellent agreement with experiment was obtained for the parametrization compounds and seven additional acrylate and methacrylate compounds, with average errors in liquid density and normal boiling point of approximately 1%. The TraPPE-UA force field also predicts accurate heats of vaporization at 298 K. In addition, Gibbs ensemble Monte Carlo simulations of binary vapor−liquid equilibria for the mixtures methyl acrylate/1-butanol and methyl acrylate/n-decane show that the TraPPE-UA acrylate force field performs well in mixtures with both polar and nonpolar molecules. These simulations also indicate structural microheterogeneity in the liquid phase of these mixtures.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp810558v