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

Huang, Yanping; Dong, Xiuqin; Dong, Yanhong; Yu, Yingzhe

doi:10.1016/j.molliq.2015.03.001

Cited by 10 publications

(7 citation statements)

References 26 publications

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“…Meanwhile, the results in this study were compared with those of the preceding report. 36 The results were consistent with the previous studies. It was illustrated that the diffusion coefficients of the • OH radical increased with temperature rising in Figure 1b.…”

Section: Diffusion Coefficients Of Hydroxyl Radicalsupporting

confidence: 93%

“…The results were compared with those of the preceding literature. 36 It is noteworthy that all of the absolute values of the relative differences or maximum absolute percentage deviations were less than 7% in the current work compared with the former literature. The simulation model and method were reasonable.…”

Section: Diffusion Coefficients Of Hydroxyl Radicalcontrasting

confidence: 54%

“…Different pressures influenced the diffusion coefficients of the • OH radical in SCW. The results were compared with those of the preceding literature . It is noteworthy that all of the absolute values of the relative differences or maximum absolute percentage deviations were less than 7% in the current work compared with the former literature.…”

Section: Resultsmentioning

confidence: 63%

“…• OH, • H, and • HO 2 radicals are the most important free radicals in free radical reactions related to water. Some researchers 36 have calculated the self-diffusion coefficients of SCW and the diffusion coefficients D (•OH) of the • OH radical by MD simulation. The results illustrated that the values of D (•OH) increased with the lower pressure and higher temperature in the study.…”

Section: Introductionmentioning

confidence: 99%

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A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the ^•OH, ^•H, and ^•HO₂ Free Radicals Related in the Hydrogen Production Process in Supercritical Water

Ding

Jin

Takahashi

2023

Ind. Eng. Chem. Res.

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Supercritical water (SCW) gasification is a clean and efficient utilization method of coal or biomass for hydrogen generation. However, the intrinsic mechanisms in this complex process are still unclear, in which radical diffusion studies are essential. For a severe SCW environment, relevant experiments are difficult. From this perspective, molecular dynamics (MD) simulations have become an efficient and convenient approach to investigate the process in SCW. Therefore, free radical diffusion in a SCW environment was studied by means of MD simulations in this study. And, the effects of temperature and pressure on the free radical diffusion coefficients were investigated in this work. The results illustrated that a higher temperature in a SCW environment can enhance the diffusion of free radicals in this study, especially for the •H radical, therefore facilitating and promoting reactions for hydrogen production. Lower pressure could promote the diffusion coefficients of free radicals. This work is expected to help understand the diffusion properties of free radicals in SCW better and may provide theoretical support for accomplishing efficient complete coal gasification for hydrogen production.

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Section: Diffusion Coefficients Of Hydroxyl Radicalsupporting

confidence: 93%

Section: Diffusion Coefficients Of Hydroxyl Radicalcontrasting

confidence: 54%

Section: Resultsmentioning

confidence: 63%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the ^•OH, ^•H, and ^•HO₂ Free Radicals Related in the Hydrogen Production Process in Supercritical Water

Ding

Jin

Takahashi

2023

Ind. Eng. Chem. Res.

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“…The molecular diffusion coefficient of nitrobenzene in water at room temperature and pressure was 1.0333 cm 3 /day given by Huang et al (2015), and its molecular diffusion coefficient in free air was 6556.4 cm 2 /day (Van der Perk 2013).…”

Section: Hydrus-1dmentioning

confidence: 99%

Removal of nitrobenzene from wastewater by vertical flow constructed wetland and optimizing substrate composition using Hydrus-1D: optimizing substrate composition of vertical flow constructed wetland for removing nitrobenzene from wastewater

Nawaz

et al. 2019

Int. J. Environ. Sci. Technol.

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Nitrobenzene is a toxic chemical that is mainly used in industries to produce aniline and many other products, and eventually it is excessively present in industrial wastewaters. In this study, NB removal efficiency data were obtained by experimental scale vertical flow constructed wetlands. Four columns with same size and diameter named as A, B, C and D were used for the experiment and filled with the substrate in three layers having different soil compositions. Synthetic wastewater was prepared in the laboratory and fed to all the wetland columns. The Hydrus-1D model was used to mimic the removal and transport of nitrobenzene by these data with the same boundary conditions. The values of NB removal and the influence of water content and hydraulic conductivity were compared with all the columns, and best composition of substrate was selected on the basis of maximum removal of nitrobenzene. 76.2% was the maximum removal efficiency of NB exhibited by column D, while column A, B and C were having 50.2%, 55.8% and 65.9%, respectively.

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Performance of nitrobenzene and its intermediate aniline removal by constructed wetlands coupled with the micro-electric field

et al. 2021

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

Cited by 10 publications

References 26 publications

A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the ^•OH, ^•H, and ^•HO₂ Free Radicals Related in the Hydrogen Production Process in Supercritical Water

A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the ^•OH, ^•H, and ^•HO₂ Free Radicals Related in the Hydrogen Production Process in Supercritical Water

Removal of nitrobenzene from wastewater by vertical flow constructed wetland and optimizing substrate composition using Hydrus-1D: optimizing substrate composition of vertical flow constructed wetland for removing nitrobenzene from wastewater

Performance of nitrobenzene and its intermediate aniline removal by constructed wetlands coupled with the micro-electric field

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

Cited by 10 publications

References 26 publications

A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the •OH, •H, and •HO2 Free Radicals Related in the Hydrogen Production Process in Supercritical Water

A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the •OH, •H, and •HO2 Free Radicals Related in the Hydrogen Production Process in Supercritical Water

Removal of nitrobenzene from wastewater by vertical flow constructed wetland and optimizing substrate composition using Hydrus-1D: optimizing substrate composition of vertical flow constructed wetland for removing nitrobenzene from wastewater

Performance of nitrobenzene and its intermediate aniline removal by constructed wetlands coupled with the micro-electric field

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A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the ^•OH, ^•H, and ^•HO₂ Free Radicals Related in the Hydrogen Production Process in Supercritical Water

A Molecular Dynamics Simulation Study on the Diffusion Coefficients of the ^•OH, ^•H, and ^•HO₂ Free Radicals Related in the Hydrogen Production Process in Supercritical Water