高温作用下多组分燃料体系的分子动力学模拟  

Molecular Dynamics Simulation of Multi-Component Fuel Systems Under High-Temperature

作　　者：俞玥 梅德清[2] 冯沛 宋如蕃 张占鹏 YU Yue;MEI Deqing;FENG Pei;SONG Rufan;ZHANG Zhanpeng(School of Mechanical Engineering,Jiangnan University,Wuxi 214122,China;School of Automotive and Traffic Engineering,Jiangsu University,Zhenjiang 212013,China)

机构地区：[1]江南大学机械工程学院,江苏无锡214122 [2]江苏大学汽车与交通工程学院,江苏镇江212013

出　　处：《石油学报(石油加工)》2025年第1期166-174,共9页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：国家自然科学基金项目(51876082);江苏省国际合作项目(BZ2022016)资助。

摘　　要：采用Materials Studio软件Amorphous Cell与Dmol3模块构建了油酸甲酯、乙醇、正十四烷分子模型,应用Forcite模块进行油酸甲酯-乙醇-正十四烷三元体系退火处理,以充分释放体系分子结构应力,选择能量最低的构型进行分子动力学模拟,研究了体系在773和973 K时的传热传质行为。结果表明:通过温度梯度、均方根位移模拟数据对体系传热影响的考察发现,随着温度升高,三元体系中乙醇的扩散系数从0.680×10^(-4) cm^(2)/s增大到1.133×10^(-4) cm^(2)/s;通过径向分布函数(RDF)分析三元体系在773和973 K时的传质行为,发现RDF数值越小,分子间相互作用力越强;乙醇的RDF数值最小,存在最强氢键相互作用,推测此组分最容易扩散。The Amorphous Cell and Dmol3 modules of Materials Studio were used to establish the model of methyl oleate,ethanol,and n-tetradecane molecules,respectively.Forcite module was applied for the whole process of annealing the ternary system of methyl oleate-ethanol-n-tetradecane,so as to fully release the molecular structure stress of the system.The lowest energy configuration was selected for molecular dynamics simulation,and the heat and mass transfer behaviors of the system at 773 and 973 K were studied.The results show that after investigating the effects of temperature gradient and mean square displacement simulation data on the heat transfer of the system,it has been found that with the increasing of temperature,the diffusion coefficient of ethanol in the ternary system is increased from 0.680×10^(-4) cm^(2)/s to 1.133×10^(-4) cm^(2)/s.Through analyzing the mass transfer behavior of the ternary system at 773 and 973 K by radial distribution function(RDF),it has been discovered that the smaller the RDF value,the stronger the intermolecular interaction;ethanol has the smallest RDF value and the strongest hydrogen bonding interaction,so it can be assumed that this component is the most easily diffused.

关 键 词：正十四烷 油酸甲酯 乙醇 分子动力学模拟 扩散系数 径向分布函数 

分 类 号：TK16[动力工程及工程热物理—热能工程]