Fuentes-Azcatl Raúl, Domínguez Hector
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, México City, D.F. 04510, México.
J Mol Model. 2019 May 6;25(6):146. doi: 10.1007/s00894-019-4034-3.
Most of the existing classical CO models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density, and dielectric constant at difference thermodynamic conditions. Therefore, it we propose a new computational model to capture better structural, dynamical, and thermodynamic properties for CO. By scaling the Lennard-Jones parameters and point charges; three target properties, static dielectric constant, surface tension, and density, were used to fit actual experimental data. Moreover, by constructing a flexible model, effects of polarization might be included by variations of the dipole moment. Several tests were carried out in terms of the vapor-liquid equilibria, surface tensions, and saturated pressures showing good agreement with experiments. Dynamical properties were also studied, such as diffusion coefficients and viscosities at different pressures, and good trends were obtained with experimental data.
大多数现有的经典CO模型无法重现某些或许多实验性质，例如在不同热力学条件下的表面张力、蒸气压、密度和介电常数。因此，我们提出了一种新的计算模型，以更好地捕捉CO的结构、动力学和热力学性质。通过缩放 Lennard-Jones 参数和点电荷；使用三个目标性质，即静态介电常数、表面张力和密度，来拟合实际实验数据。此外，通过构建一个灵活的模型，可以通过偶极矩的变化来纳入极化效应。针对气液平衡、表面张力和饱和压力进行了多项测试，结果与实验显示出良好的一致性。还研究了动力学性质，例如不同压力下的扩散系数和粘度，并与实验数据获得了良好的趋势。
