Alva-Tamayo José Abundio Daniel, Guillén-Escamilla Iván, Méndez-Maldonado Gloria Arlette, Méndez-Bermúdez José Guillermo
Centro Universitario de los Valles, Universidad de Guadalajara, Carretera Guadalajara-Ameca Km. 45.5, Ameca, 46600, Jalisco, Mexico.
Centro Universitario de Ciencias Exactas e Ingenierías, Universidad de Guadalajara, Blvd. Marcelino García Barragán No. 1412, Guadalajara, 44430, Jalisco, Mexico.
J Mol Model. 2022 May 7;28(6):139. doi: 10.1007/s00894-022-05089-9.
A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density; this methodology is named three steps systematic parameterization procedure (3SSPP), as reported by Pérez de la Luz et al. (J Chem Theory Comput 14:5949-5958, 2018). The second methodology consists of moving these parameters and together with the bond distance to obtain the liquid-vapor phase diagram of the CO molecule as discussed by Harris and Yung (J Phys Chem 99:12021-12024, 1995). The last methodology is used to obtain the self-diffusion coefficient, which was not consider in the 3SSPP. The 3SSPP/bond methodology is the 3SSPP plus the bond distance scaling. With this new methodology, the experimental density, dielectric constant, surface tension, and self-diffusion coefficient at ambient temperature could be achieved. Furthermore, we show the temperature dependence of the aforementioned properties. The static structure factors are in accordance with the experimental spectrum. Solubility is increased to the experimental value for the united atom (UA) model after applying this methodology and for all atom (AA) scheme, the experimental solubility value is maintained. Graphical abstract The reduction in bond distance of the 1-propanol molecule does not modify the structure factor.
通过结合两种不同的经验方法，在联合原子模型和全原子模型中获得了一种新的1-丙醇力场。第一种方法是通过缩放原子电荷和 Lennard-Jones 参数以拟合介电常数、表面张力和密度来开发的；如 Pérez de la Luz 等人所报道（《化学理论与计算杂志》14:5949 - 5958，2018），这种方法被命名为三步系统参数化程序（3SSPP）。第二种方法包括移动这些参数并结合键长以获得 Harris 和 Yung 所讨论的 CO 分子的液 - 气 相图（《物理化学杂志》99:12021 - 12024，1995）。最后一种方法用于获得自扩散系数，这在 3SSPP 中未被考虑。3SSPP/键方法是 3SSPP 加上键长缩放。使用这种新方法，可以实现室温下的实验密度、介电常数、表面张力和自扩散系数。此外，我们展示了上述性质的温度依赖性。静态结构因子与实验光谱一致。应用此方法后，联合原子（UA）模型的溶解度提高到实验值，对于全原子（AA）方案，实验溶解度值得以维持。图形摘要 1-丙醇分子键长的减小不会改变结构因子。
