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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility
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Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility

机译：用于极地液体的Trappe_ua的力场基准：密度，汽化热，介电常数，表面张力，体积膨胀系数和等温可压缩性

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摘要

The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor-liquid coexisting densities, and critical point (temperature, density, and-pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, heat of vaporization, dielectric constant; surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid-vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for heat of vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data.
机译：在其联合原子版本的相位平衡力场的可转移潜力进行评估41个极性液体，包括醇，硫醇，醚，硫化物，醛，酮和酯，以确定其再现实验性能的能力不包括在参数化程序中。纯组分的分子间力场参数适用于在不同的合并中使用蒙特卡罗模拟再现实验沸腾温度，蒸汽液体共存密度和临界点（温度，密度和压力）。在该工作中计算的性质是液体密度，蒸发热，介电常数;表面张力，体积膨胀系数和等温可压缩性。在气体和液相中进行分子动力学模拟，并且还在液态蒸汽界面中进行。我们发现，计算和实验数据之间的相对误差为密度为1.2％，蒸发热量为6％，表面张力的6.2％与实验数据一致。介电常数被系统地低估，相对误差为37％。评估力场的性能以再现体积膨胀系数和等温可压缩性需要更多的实验数据。

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