A Molecular Dynamics simulation study on nitrobenzene and OH radical in supercritical water

With Molecular Dynamics simulation method, the diffusion of nitrobenzene and OH radical in supercritical water was studied at the temperature of 643.2 K-843.2 K and under the pressure of 23 MPa-29 MPa. The diffusion-controlled reaction rate constant was calculated. Thus, guidance for reaction kinetics study on the nitrobenzene oxidation in supercritical water process can be provided. Additionally, the microstructure of supercritical water-nitrobenzene system under different conditions was investigated. The deviation of the calculation results of infinite dilute diffusion coefficients obtained from the data processing method in this work is within 9%, compared with experimental values in the literatures. With MD simulation method, at the temperature of 643.2 K-823.2 K and under the pressure of 23 MPa-29 MPa, the infinite dilute diffusion coefficients of nitrobenzene and OH radical in supercritical water were obtained. Based on the infinite dilute diffusion coefficients of nitrobenzene and OH radical in supercritical water, the rate constant of the diffusion-controlled reaction was calculated.