The interactions between fine particles of coal and kaolinite in aqueous, insights from experiments and molecular simulations
The interactions between fine particles of coal and kaolinite in aqueous, insights from experiments and molecular simulations
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水中煤细颗粒和高岭石之间的相互作用，来自实验和分子模拟的见解
DOI：
10.1016/j.apsusc.2018.10.130
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发表时间：
2019-02-15
影响因子：
6.7
通讯作者：
Ling-yun, Liu
中科院分区：
文献类型：
--
作者：
Jun, Chen;Fan-fei, Min;Ling-yun, Liu
煤和高岭石是高泥化煤泥水中的主要细颗粒，本文采用实验和量子化学/分子动力学模拟相结合的方法研究了煤和高岭石在水中的相互作用机理。疏水聚集沉降结果表明，细粒煤的存在抑制了混合矿物的沉降，而细粒高岭石的存在则有效地促进了细粒煤的沉降，说明细粒煤与高岭石在水溶液中存在一定的相互作用。量子化学/分子动力学模拟结果表明，煤与高岭石之间的相互作用机理是氢键相互作用和苯环与高岭石表面相互作用的结果，其中苯环与高岭石表面的相互作用起主要作用。
Fine particles of coal and kaolinite are primary fine particles in high muddied coal slurry water, the mechanism on the interactions between fine particles of coal and kaolinite in aqueous was investigated in this study through the combined methods of experiments and quantum chemistry/molecular dynamics simulations. The results of the hydrophobic aggregation settlement show that the presence of fine coal inhibits the sedimentation of mixed minerals, while the presence of fine kaolinite can effectively promote the settlement of fine coal, which demonstrates that there are some interactions between fine particles of coal and kaolinite in aqueous. The results of the quantum chemistry/molecular dynamics simulation show that the mechanism on interactions between fine particles of coal and kaolinite should be the result of hydrogen-bond interaction and the interactions between benzene rings and kaolinite surfaces, and the interactions between benzene rings and kaolinite surfaces play the main role.