Maerzke Katie A, Schultz Nathan E, Ross Richard B, Siepmann J Ilja
Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
J Phys Chem B. 2009 May 7;113(18):6415-25. doi: 10.1021/jp810558v.
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.
本文介绍了将用于相平衡的可转移势联合原子（TraPPE-UA）力场扩展到丙烯酸酯和甲基丙烯酸酯单体的情况。利用吉布斯系综蒙特卡罗模拟，将新参数拟合到1,3 - 丁二烯、异戊二烯、丙烯酸甲酯和甲基丙烯酸甲酯的液体密度、正常沸点、饱和蒸气压以及（实验可得的）临界常数上。对于参数化化合物以及另外七种丙烯酸酯和甲基丙烯酸酯化合物，与实验结果取得了极好的一致性，液体密度和正常沸点的平均误差约为1%。TraPPE-UA力场还能准确预测298 K时的汽化热。此外，对丙烯酸甲酯/1 - 丁醇和丙烯酸甲酯/正癸烷混合物的二元气液平衡进行的吉布斯系综蒙特卡罗模拟表明，TraPPE-UA丙烯酸酯力场在与极性和非极性分子的混合物中表现良好。这些模拟还表明了这些混合物液相中的结构微不均匀性。
