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，已经通过反复试验加以区分。因此，在这项工作中，进行了分子动力学模拟以指定苯基丙酸（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方面的独特性能，并将其与其他具有不同Phpr和ChCl摩尔分数的共晶混合物进行了比较。结构特性（例如径向分布函数（RDF），配位数，氢键数，相互作用能和物种的偶极矩）以及动力学特性（例如均方位移（MSD），粘度和自扩散系数）分别为分析。获得的结构性质结果表明，每个氯阴离子被两个Phpr分子包围，具有深共晶点状态，这与现有的实验报告非常吻合。此外，发现通过Green-Kubo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，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趋势的变化来检测共晶点。通过Green-Kubo方法评估的研究混合物的粘度与所报道的实验数据一致。此外，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趋势的变化来检测共晶点。通过Green-Kubo方法评估的研究混合物的粘度与所报道的实验数据一致。此外，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趋势的变化来检测共晶点。