分子动力学模拟在分散剂/表面活性剂在煤颗粒表面吸附机理方面的研究进展  

Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles

作　　者：吕冬梅 吴慧君 陈健朋 聂云昊 边国琴 李静[1] 龚树文[1] LÜDongmei;WU Huijun;CHEN Jianpeng;NIE Yunhao;BIAN Guoqin;LI Jing;GONG Shuwen(Liaocheng University,School of Chemistry and Chemical Engineering,Liaocheng 252000,China)

机构地区：[1]聊城大学化学化工学院,山东聊城252000

出　　处：《燃料化学学报（中英文）》2024年第3期452-460,共9页Journal of Fuel Chemistry and Technology

基　　金：国家自然科学基金(21808097)资助。

摘　　要：本研究从力场、几何优化、牛顿运动方程、周期性边界条件、系宗、控温控压方法、步长步数等方面简述了分子动力学模拟的基本原理。目前,煤大分子的构建方法有三种:经典模型、自主构建模型和含氧官能团修饰的石墨烯层模型。分子动力学模拟中,吸附构型的图像信息可以直接观察分散剂/表面活性剂在煤颗粒表面的吸附情况及吸附历程,而密度分布曲线、均方根位移、吸附能等定量结果可以揭示分散剂/表面活性剂的吸附机理。分子动力学模拟与实验方法相结合可以从微观和宏观两个角度揭示分散剂/表面活性剂在煤颗粒表面吸附模式,将为分散剂和浮选剂的开发和应用提供重要的理论支撑。Molecular dynamics simulation(MD)has become an indispensable means to study the adsorption mechanism of dispersants/surfactants on the surface of coal particles.In this paper,the basic principle of MD is described in terms of force field,geometry optimization,Newton equation of motion,periodic boundary condition,ensemble,temperature and pressure control method,step size and step number.At present,there are three methods for constructing coal macromolecules:classical model,self-constructing model,the graphene layer modified by oxygen-containing functional groups.In the results of MD,the image information of adsorption configuration can directly observe the adsorption status and adsorption process,and the quantitative results,including density distribution curve,root mean square displacement of water,and adsorption energy,can reveal the adsorption mode of dispersant/surfactant.MD combined with experimental methods can shed light on the adsorption mechanism of dispersants/surfactants on the surface of coal particles from both microscopic and macroscopic perspectives,which will provide important theoretical support for the development and application of the dispersant and flotation agent.

关 键 词：分子动力学模拟 分散剂 表面活性剂 煤颗粒 吸附机理 

分 类 号：TQ53[化学工程—煤化学工程]