Chemical Physics Letters, Vol.718, 12-21, 2019
Structure and dynamics properties of liquid ethylene glycol from molecular dynamics simulations
Molecular dynamics simulations are performed for mixtures of ethylene glycol (EG) and water with EG mass fraction of C-i = 0%, 20%, 40%, 60%, 80%, 100%. The extensively studied ethanol (EA) and water mixed solutions are also calculated for comparison. Both structure and dynamics properties are analyzed. When the C-i increase from 0% to 100%, the intermolecular structure of solvent-solvent exhibits different degrees of clustering except for EG-EG. The intermolecular structure of EG-EG is not obvious affected by the EG mass fraction until the C(i )is increased to 80%. Intramolecular structure of EG is represented by the dihedral angular probability distribution of OCCO and HOCC, which is mainly determined by the force field rather than the EG mass fraction. In this paper, using General Amber force field, OCCO and HOCC angles show agreement with available experimental data and OPLS-AA-SEI-M force field. EG mass fraction do not affect the probability distribution of OCCO and have a small influence on the t/g probability distribution of HOCC. The dynamics properties of hydrogen bond (HB) breaking is found to decelerate with EG mass fraction increases. The different mechanisms of the longer scale HB lifetimes for EG and EA are also discussed.