Molecular dynamics simulation of temperature-dependent atrazine aqueous solution

The molecular dynamic simulations have been performed to investigate the atrazine aqueous solution at different temperature. Molecular structure, transport characteristics, hydrogen bonds dynamics and vibration power spectra were obtained by using the OPLS and TIP4P models. Simulation results show that the atrazine molecules do not have a significant effect in water and the tiny solubility of atrazine due to the molecular surface area and structure. As the temperature increases, the water's tetrahedral structure and the hydrated shells are weakened. The hydrogen bonding lifetimes of atrazine-water and water-water show a decrease with temperature. The self diffusion coefficient of water increase linearly and the self-diffusion coefficient of atrazine shows an nonlinear increment. The vibration power spectrum of atrazine was calculated and compared with the existing infrared spectra. (C) 2018 Elsevier B.V. All rights reserved.