کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5411081 | 1506564 | 2015 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A Molecular Dynamics simulation study on nitrobenzene and OH radical in supercritical water
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A Molecular Dynamics simulation study on nitrobenzene and OH radical in supercritical water A Molecular Dynamics simulation study on nitrobenzene and OH radical in supercritical water](/preview/png/5411081.png)
چکیده انگلیسی
With Molecular Dynamics simulation method, the diffusion of nitrobenzene and OH radical in supercritical water was studied at the temperature of 643.2Â K-843.2Â K and under the pressure of 23Â MPa-29Â 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 643.2Â K-823.2Â K and under the pressure of 23Â MPa-29Â 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 206, June 2015, Pages 278-284
Journal: Journal of Molecular Liquids - Volume 206, June 2015, Pages 278-284
نویسندگان
Yanping Huang, Xiuqin Dong, Yanping Dong, Yingzhe Yu,