A Molecular Dynamics simulation study on nitrobenzene and (OH)-O-center dot radical in supercritical water

作者：Huang Yanping; Dong Xiuqin; Dong Yanping; Yu Yingzhe^*

来源：Journal of Molecular Liquids, 2015, 206: 278-284.

DOI：10.1016/j.molliq.2015.03.001

• Supercritical water
• Molecular Dynamics simulation
• Nitrobenzene
• Diffusion coefficient

With Molecular Dynamics simulation method, the diffusion of nitrobenzene and (OH)-O-center dot 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 6432 K-823.2 K and under the pressure of 23 MPa-29 MPa, the infinite dilute diffusion coefficients of nitrobenzene and (OH)-O-center dot radical in supercritical water were obtained. Based on the infinite dilute diffusion coefficients of nitrobenzene and (OH)-O-center dot radical in supercritical water, the rate constant of the diffusion-controlled reaction was calculated.

• 出版日期2015-6
• 单位天津大学