Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran; Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran; Molecular Science and Engineering Research Group (MSERG), Azarbaijan Shahid Madani University, Tabriz, Iran.
Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, Maragheh, Iran.
J Mol Graph Model. 2021 Jul;106:107908. doi: 10.1016/j.jmgm.2021.107908. Epub 2021 Mar 29.
The prediction of deep eutectic composition is hard and so far, has been distinguished by trial and error. Therefore, in this work, molecular dynamics simulations were performed for specifying the composition of the eutectic point of phenyl propionic acid (Phpr) and choline chloride (ChCl) mixtures. The distinctive properties of the Phpr and ChCl eutectic mixture at the composition of the eutectic point were investigated and were compared to other eutectic mixtures with the different mole fractions of Phpr and ChCl. Structural properties such as radial distribution function (RDF), coordination number, hydrogen-bond number, interaction energies, and dipole moment of species, as well as dynamical properties such as mean square displacement (MSD), viscosity, and self-diffusion coefficient were analyzed. The obtained results of structural properties indicated that each chloride anion is surrounded by two Phpr molecules for deep eutectic point states that is in good agreement with available experimental reports. Moreover, the viscosity of studied mixtures evaluated by the Green-Kubo method was found to be consistent with the reported experimental data. Besides, the stress-autocorrelation function (SACF) and convergency of viscosity with time were calculated. Finally, the eutectic point could be detected by the changes in the trends of total van der Waals interaction energies and the viscosity.
深共晶组成的预测是困难的，到目前为止，一直是通过反复试验来区分。因此，在这项工作中，进行了分子动力学模拟，以确定苯丙酸（Phpr）和氯化胆碱（ChCl）混合物的共晶点组成。研究了 Phpr 和 ChCl 共晶混合物在共晶点组成下的独特性质，并将其与具有不同 Phpr 和 ChCl 摩尔分数的其他共晶混合物进行了比较。分析了结构性质，如径向分布函数（RDF）、配位数、氢键数、物种间相互作用能和偶极矩，以及动态性质，如均方根位移（MSD）、粘度和自扩散系数。结构性质的结果表明，对于深共晶点状态，每个氯离子都被两个 Phpr 分子包围，这与现有的实验报告一致。此外，通过格林-库伯方法评估的研究混合物的粘度与报道的实验数据一致。此外，还计算了应力自相关函数（SACF）和粘度随时间的收敛性。最后，可以通过总范德华相互作用能和粘度的趋势变化来检测共晶点。
