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

MENG Zhuo-yue; YANG Zhi-yuan; JU Xiao-qian; SONG Xiao-yu; LONG Jiang

Volume 47 Issue 9

Sep. 2019

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Article Navigation > Journal of Fuel Chemistry and Technology > 2019 > 47(9): 1025-1031

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.

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.

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.

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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

Funds:

the National Natural Science Foundation of China 41772166

the Key Industry Chain Innovation Project, Shaanxi province, China 2017ZDCXL-GY-10-01-02

the Key Industry Chain Innovation Project, Shaanxi province, China 2018GY-076

Xi′an Science and Technology Project 201805036YD14CG20(6)

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

More Information

Corresponding author: YANG Zhi-yuan, Tel: 029-85583183, Fax: 029-85583183, E-mail: zhiyuanyang@126.com
Received Date: 2019-05-23
Rev Recd Date: 2019-07-12

Available Online: 2021-01-23

Publish Date: 2019-09-10

Abstract

Abstract

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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References(22)

References

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