Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran.
Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran.
Sci Rep. 2021 Mar 18;11(1):6384. doi: 10.1038/s41598-021-85260-z.
Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.
深共晶溶剂 (DESs) 作为廉价且易于处理的类似离子液体，在现代绿色化学中受到了广泛关注。本工作采用分子动力学技术研究了由氯化胆碱和苯丙酸分别作为氢键供体和受体组成的 DES 体系的结构和动力学。在 0.1 MPa 的压力和 293、321 和 400 K 的温度下，计算了均方位移、液相自扩散系数和粘度等动力学参数。还考察了体系尺寸对 DES 物种自扩散系数的影响。研究了液相密度、氢键、物种分子偶极矩以及径向和空间分布函数（RDF 和 SDF）等结构参数。将所研究体系的粘度与文献中最近报道的实验值进行了比较。模拟值与实验值吻合较好。还评估并解释了物种之间的静电和范德华非键相互作用能随温度的变化。这些研究对于这些设计溶剂的未来发展可能具有重要意义。
