Molecular dynamics study on wettability difference between lignite dust and silica dust
In this paper, the differences in the wetting mechanisms of lignite dust and silica dust were investigated using molecular dynamics simulations and quantum chemical methods. A water-surfactant-lignite coal dust/silica dust model was constructed and the interaction energy, radial distribution functio...
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| Format: | Article |
| Language: | zho |
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Editorial Office of Safety in Coal Mines
2025-01-01
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| Series: | Meikuang Anquan |
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| Online Access: | https://www.mkaqzz.com/cn/article/doi/10.13347/j.cnki.mkaq.20230738 |
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| _version_ | 1841527870853218304 |
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| author | Peng YANG Yanan WANG Jie WANG Hongfu JIA Lingyun YANG Dahe YAN Wengang LI Zimeng LI |
| author_facet | Peng YANG Yanan WANG Jie WANG Hongfu JIA Lingyun YANG Dahe YAN Wengang LI Zimeng LI |
| author_sort | Peng YANG |
| collection | DOAJ |
| description | In this paper, the differences in the wetting mechanisms of lignite dust and silica dust were investigated using molecular dynamics simulations and quantum chemical methods. A water-surfactant-lignite coal dust/silica dust model was constructed and the interaction energy, radial distribution function (RDF), mean square displacement (MSD), self-diffusion coefficient (D) and relative number density among the components within 100 ps after equilibrium were investigated by molecular dynamics simulations. The results show that the interaction energy and self-diffusion coefficient between cetyl trimethyl ammonium bromide(CTAB) solution and lignite molecules are larger and the peak value of relative number density is higher compared to silica dust; by comparing the electrostatic potential of lignite dust with that of silica dust, the magnitude of the potential difference of SiO2 varies widely, which shows that the size of the potential difference between the dust surface and water molecules due to active agent adsorption is one of the factors affecting the difference in surface wettability, but the functional groups in lignite increase the intermolecular interactions and play a significant role in the wetting process. |
| format | Article |
| id | doaj-art-01229a539b3943bc82f564bb8089d595 |
| institution | Kabale University |
| issn | 1003-496X |
| language | zho |
| publishDate | 2025-01-01 |
| publisher | Editorial Office of Safety in Coal Mines |
| record_format | Article |
| series | Meikuang Anquan |
| spelling | doaj-art-01229a539b3943bc82f564bb8089d5952025-01-15T04:32:08ZzhoEditorial Office of Safety in Coal MinesMeikuang Anquan1003-496X2025-01-01561869210.13347/j.cnki.mkaq.20230738cMKAQ20230738Molecular dynamics study on wettability difference between lignite dust and silica dustPeng YANG0Yanan WANG1Jie WANG2Hongfu JIA3Lingyun YANG4Dahe YAN5Wengang LI6Zimeng LI7Shanxi Huajin Jining Coal Industry Co., Ltd., Linfen 042100, ChinaSchool of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaShanxi Huajin Jining Coal Industry Co., Ltd., Linfen 042100, ChinaSchool of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaSchool of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaShanxi Huajin Jining Coal Industry Co., Ltd., Linfen 042100, ChinaShanxi Huajin Jining Coal Industry Co., Ltd., Linfen 042100, ChinaSchool of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing 100083, ChinaIn this paper, the differences in the wetting mechanisms of lignite dust and silica dust were investigated using molecular dynamics simulations and quantum chemical methods. A water-surfactant-lignite coal dust/silica dust model was constructed and the interaction energy, radial distribution function (RDF), mean square displacement (MSD), self-diffusion coefficient (D) and relative number density among the components within 100 ps after equilibrium were investigated by molecular dynamics simulations. The results show that the interaction energy and self-diffusion coefficient between cetyl trimethyl ammonium bromide(CTAB) solution and lignite molecules are larger and the peak value of relative number density is higher compared to silica dust; by comparing the electrostatic potential of lignite dust with that of silica dust, the magnitude of the potential difference of SiO2 varies widely, which shows that the size of the potential difference between the dust surface and water molecules due to active agent adsorption is one of the factors affecting the difference in surface wettability, but the functional groups in lignite increase the intermolecular interactions and play a significant role in the wetting process.https://www.mkaqzz.com/cn/article/doi/10.13347/j.cnki.mkaq.20230738silica dustcoal dustwettabilitymolecular dynamicsquantum chemistrydust control |
| spellingShingle | Peng YANG Yanan WANG Jie WANG Hongfu JIA Lingyun YANG Dahe YAN Wengang LI Zimeng LI Molecular dynamics study on wettability difference between lignite dust and silica dust Meikuang Anquan silica dust coal dust wettability molecular dynamics quantum chemistry dust control |
| title | Molecular dynamics study on wettability difference between lignite dust and silica dust |
| title_full | Molecular dynamics study on wettability difference between lignite dust and silica dust |
| title_fullStr | Molecular dynamics study on wettability difference between lignite dust and silica dust |
| title_full_unstemmed | Molecular dynamics study on wettability difference between lignite dust and silica dust |
| title_short | Molecular dynamics study on wettability difference between lignite dust and silica dust |
| title_sort | molecular dynamics study on wettability difference between lignite dust and silica dust |
| topic | silica dust coal dust wettability molecular dynamics quantum chemistry dust control |
| url | https://www.mkaqzz.com/cn/article/doi/10.13347/j.cnki.mkaq.20230738 |
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