煤中侧链官能团与水分子间的量子化学模拟  

Quantum chemical simulation between side chain functional group and water molecules in coal

作　　者：乔云霞 陈曦 葛少成 邓存宝 范超男 QIAO Yunxia;CHEN Xi;GE Shaocheng;DENG Cunbao;FAN Chaonan(College of Safety and Emergency Management Engineering,Taiyuan University of Technology,Taiyuan 030024,China)

机构地区：[1]太原理工大学安全与应急管理工程学院,山西太原030024

出　　处：《矿业安全与环保》2024年第3期78-84,91,共8页Mining Safety & Environmental Protection

基　　金：国家自然科学基金项目(52174195,51704145);山西省基础研究计划(自由探索类)项目(20210302123122,20210302123103)。

摘　　要：煤中侧链官能团是影响煤分子亲疏水性的重要因素。为了揭示煤分子中侧链官能团与水分子的作用机理,基于密度泛函理论计算了24种煤分子侧链官能团和水分子之间的非共价键力。结果表明:侧链官能团与水分子主要通过氢键力作用,伴随范德华力,几乎没有排斥力;含氧官能团与水分子形成的总氢键能最弱为-10.91 kJ/mol,最强为-71.03 kJ/mol,其中小部分含氧官能团可以与2个及2个以上水分子结合;含氮官能团与水分子形成的总氢键能为-30.70~-6.44 k J/mol;含硫官能团与水分子形成的总氢键能稳定在-12.00 kJ/mol左右。侧链官能团亲水能力由强到弱依次为:羧基、羟基、碳基键、醛基、醚键及氨基、极性键。研究成果为表面活性剂或抑尘剂通过定向增强官能团亲水性,提高煤体亲水性,从而增强降尘效果提供了一种新思路。The side chain functional groups in coal are important factors affecting the hydrophilicity and hydrophobicity of coal.In order to reveal the interaction mechanism between side chain functional groups in coal molecules and water molecules,the non-covalent bond forces between the side chain functional groups of 24 coal molecules and water molecules were calculated based on the density functional theory.The results show that the side chain functional groups interact with water molecules mainly through hydrogen bond force,accompanied by van der Waals force,and almost no repulsive force.The weakest total hydrogen bond energy of oxygen-containing functional groups with water molecules is -10.91 kJ/mol,and the strongest is -71.03 kJ/mol,where a small part of the oxygenic functional group can bind to two or more water molecules.The total hydrogen bond energy of nitrogen-containing functional groups with water molecules ranges from -30.70 kJ/mol to -6.44 kJ/mol.The total hydrogen bond energy of sulfur-containing functional groups with water molecules is stable at about -12.00 kJ/mol.The hydrophilic ability of the side chain functional groups from strong to weak is as follows:carboxyl,hydroxyl,carbon,aldehyde,ether bond,amino and polar bonds.The research results provide a new way for surfactants or dust suppression agents to enhance the hydrophilicity of functional groups,thereby improving the hydrophilicity of coal and enhancing the dust removal effect.

关 键 词：煤分子 侧链官能团 量子化学模拟 亲水性 氢键力 前线轨道间隙 键能 

分 类 号：TD714.1[矿业工程—矿井通风与安全]