Density Function Study on Microscopic Interactions Between Fine Particles of Coal and Kaolinite in Coal Slurry Water
CHEN Jun1,2, MIN Fanfei1, LIU Lingyun1
1 School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001 2 Key Laboratory of Coal Processing and Efficient Utilization, Ministry of Education, Xuzhou 221116
Abstract: Fine particles of coal and kaolinite are primary fine particles in high muddied coal slurry water and have significant influence on the sedimentation of coal slurry water. The structural models of water molecule and four different coal structural units were constructed. The density functional theory (DFT) method was used to calculate the adsorption of single water molecule/different coal structural units on kaolinite surface and the competitive adsorption of coal structural units and water molecule on kaolinite surface, respectively. And the microscopic mechanism of micro-coal and kaolinite particles in coal slurry water was preliminarily discussed. The results of DFT calculation show that these four different coal structural units can be stably adsorbed on the kaolinite surface by hydrogen bonding and electrostatic attraction, and the adsorption energies are lower than that of single water molecule adsorption on the corresponding surface of kaolinite. In the case of competing adsorption with water molecule, the water molecule inhibit the adsorption of coal structural units on kaolinite surface to a certain extent, and the coal structural units are capable of flushing out the surrounding water molecule to get rid of its steric effect and stably adsorbing on kaolinite surfaces at the same time. The microcosmic mechanism of the interactions between fine particles of coal and kaolinite is mainly due to the hydrogen bonding between the oxygen-containing functional groups in the coal structural units and the kaolinite surfaces and the electrostatic attraction between the benzene rings in the coal structure units and kaolinite surfaces, in which the electrostatic attraction between the benzene rings and the kaolinite surfaces is dominant.
作者简介: 陈军,工学博士,讲师。2012年6月毕业于安徽理工大学,获矿物加工工程工学学士学位;2017年6月毕业于安徽理工大学,获矿物加工工程工学博士学位。主要研究方向为煤泥水处理、煤泥水中微细颗粒界面吸附及界面间微观作用,发表学术论文20余篇,其中以第一作者发表SCI/EI论文6篇。授权发明专利1项,主持国家自然基金青年基金项目1项,以主要参与人参与国家自然科学基金2项。 闵凡飞,教授,博士研究生导师。1993年6月毕业于淮南矿业学院,获选矿工程工学学士学位;2000年6月毕业于淮南工业学院,获矿物加工工程工学硕士学位;2005年6月毕业于中国矿业大学,获矿物加工工程工学博士学位;2008年5月至2009年9月在美国西肯塔基大学留学。现为安徽省学术和技术带头人,安徽高校优秀中青年骨干教师,中国煤炭工业技术委员会委员,安徽省煤炭技术委员会委员,中国颗粒学会颗粒制备与处理委员会委员,国家自然基金网评专家,Fuel、Powder Technology、Journal of Cleaner Production等学术期刊的长期审稿人。现任安徽理工大学国际交流与合作处处长、国际学院院长。获省部级奖励6项,其中主持完成的《难沉降煤泥水特性及治理新技术研究与应用》获2016年安徽省科技进步奖一等奖。在国内外期刊发表相关论文120余篇,其中被SCI/EI收录50余篇。授权发明专利6项、实用新型专利2项。
引用本文:
陈军, 闵凡飞, 刘令云. 煤泥水中微细煤与高岭石颗粒间微观作用的密度泛函研究[J]. 材料导报, 2019, 33(16): 2677-2683.
CHEN Jun, MIN Fanfei, LIU Lingyun. Density Function Study on Microscopic Interactions Between Fine Particles of Coal and Kaolinite in Coal Slurry Water. Materials Reports, 2019, 33(16): 2677-2683.
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2019, Vol. 33 
