Citation: MENG Zhuo-yue, YANG Zhi-yuan, JU Xiao-qian, SONG Xiao-yu, LONG Jiang. Study on effect of dispersant on semi-coke water slurry property based on quantum chemistry calculation[J]. Journal of Fuel Chemistry and Technology, ;2019, 47(9): 1025-1031. shu

Study on effect of dispersant on semi-coke water slurry property based on quantum chemistry calculation

1.
College of Chemistry & Chemical Engineering, Xi'an University of Science and Technology, Xi'an 710054, China
2.
Ministry of Land and Resources, Key Laboratory of Coal Resources Exploration and Comprehensive Utilization, Xi'an 710021, China

Corresponding author: YANG Zhi-yuan, zhiyuanyang@126.com
Received Date: 23 May 2019
Revised Date: 12 July 2019

Fund Project: the Key Industry Chain Innovation Project, Shaanxi province, China 2018GY-076Major Research and Development Project from the Key Laboratory of Coal Resources Exploration and Comprehensive Utilization, Ministry of Land and Resources, China SMDZ-2019ZD-2the Key Industry Chain Innovation Project, Shaanxi province, China 2017ZDCXL-GY-10-01-02the National Natural Science Foundation of China 41772166Xi′an Science and Technology Project 201805036YD14CG20(6)The project was supported by the National Natural Science Foundation of China (41772166), the Key Industry Chain Innovation Project, Shaanxi province, China (2017ZDCXL-GY-10-01-02, 2018GY-076), Xi′an Science and Technology Project (201805036YD14CG20(6)) and Major Research and Development Project from the Key Laboratory of Coal Resources Exploration and Comprehensive Utilization, Ministry of Land and Resources, China (SMDZ-2019ZD-2)

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In order to utilize semi-coke resources efficiently and select the suitable dispersant to improve the performance of slurry prepared by semi-coke, the effects of different dispersants (sodium humate, sodium lignosulfonate, sodium dodecyl sulfonate and a self-made itaconic acid dispersant IPMS) on the pulping property of semi-coke slurry were studied. The structure parameters of dispersant and the interaction energy between semi-coke and dispersants were calculated by the software-Material Studio (MS) and compared with experimental value. The results show that the addition of dispersants can effectively reduce the surface tension of liquid and increase the electronegativity of semi-coke particles, enhancing the electrostatic repulsion between particles and making the slurry more stable. The self-made itaconic acid dispersant IPMS has a better effect on the property of semi-coke water slurry under the same preparation conditions. The apparent viscosity is 625 mP·s when the shear rate is 100 s^-1, the water-liberating rate in 7 d of slurry is only 2.38% and there is no hard precipitation. The adsorption simulation indicates that the oxygen atom of the dispersant approaches to the hydroxyl side of the semi-coke and makes charge transfer, and the order of activity of four dispersants is IMPS > SH > SLS > SDS. The interaction between IMPS and the semi-coke leads to a strong adsorption, which is consistent with the experimental results. It is proven that the performance of dispersants can be evaluated by quantum chemical calculation combined with experimental data, providing a theoretical basis for the preparation technology of slurry fuel as well as the design and development of new reagents.
- semi-coke water slurry,
- dispersant,
- molecular structure,
- quantum chemistry
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