The Hirshfeld charges are linearly increased to reproduce the experimental dielectric constant of 10 polar solvents having values between 13 (pyridine) and 182 (N-methylformamide). The OPLS/AA force field is used to obtain the new parameters. The surface tension and liquid density are also target properties to determine the new nonbonding parameters. The charge scaling factor is between 1.2 and 1.3. In addition, properties that were not used in the parametrization procedure, such as the heat of vaporization, self-diffusion coefficient, shear viscosity, isothermal compressibility, and volumetric expansion coefficient are obtained. Binary mixtures of amide/water and amide/amide are also studied. The original parameters of OPLS/AA, CGenFF, and GAFF force fields are evaluated. The TIP4P/ε force field is used to simulate water. The results from this work with the new parameters, for both pure components and binary mixtures, are in better agreement with experimental data than those obtained with the original values for most of the calculated properties. The maximum density of N-methylformamide in aqueous solutions is correctly predicted only with the new parameters. The high value of the dielectric constant of acetamide, formamide, and N-methylformamide is discussed in terms of the chain formation from the hydrogen bond interactions.

中文翻译：

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Hirshfeld分子电子密度对力场的参数化

Hirshfeld电荷线性增加，以重现10个极性值在13（吡啶）和182（N之间）的极性溶剂的实验介电常数-甲基甲酰胺）。OPLS / AA力场用于获取新参数。表面张力和液体密度也是确定新的非粘结参数的目标特性。电荷缩放系数在1.2和1.3之间。另外，获得了在参数化过程中未使用的性质，例如汽化热，自扩散系数，剪切粘度，等温可压缩性和体积膨胀系数。还研究了酰胺/水和酰胺/酰胺的二元混合物。评估OPLS / AA，CGenFF和GAFF力场的原始参数。TIP4P /ε力场用于模拟水。这项工作的结果是针对纯组分和二元混合物使用了新参数，对于大多数计算特性，与原始数据获得的实验数据更符合实验数据。最大密度仅使用新参数才能正确预测水溶液中的N-甲基甲酰胺。乙酰胺，甲酰胺和N-甲基甲酰胺的介电常数的高值是根据氢键相互作用形成的链而讨论的。