Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

• Main Authors: Parisa Jahanbakhsh Bonab, Alireza Rastkar Ebrahimzadeh, Jaber Jahanbin Sardroodi
• Format: Article
• Language: English
• Published: Nature Publishing Group 2021-03-01
• Series: Scientific Reports
• Online Access: https://doi.org/10.1038/s41598-021-85260-z

Abstract 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.