含硝化甘油挥发物在固体表面的凝结行为的分子动力学模拟  

Molecular Dynamics Simulations of the Condensation Behavior of Nitroglycerine⁃containing Volatiles on Solid Surfaces

作　　者：黄超然 潘葆 李果[1] 王玉 谢林生[1] 刘所恩 赵俊波 刘云章 谭凯鑫 HUANG Chao-ran;PAN Bao;LI Guo;WANG Yu;XIE Lin-sheng;LIU Suo-en;ZHAO Jun-bo;LIU Yun-zhang;TAN Kai-xin(School of Mechanical and Power Engineering,East China University of Science and Technology,Shanghai 200237,China;Shanxi Beifang Xing'an Chemical Industry CO,LTD,Taiyuan 030008,China)

机构地区：[1]华东理工大学机械与动力工程学院,上海200237 [2]山西北方兴安化学工业有限公司,山西太原030008

出　　处：《含能材料》2025年第2期156-164,共9页Chinese Journal of Energetic Materials

摘　　要：针对推进剂压延过程中产生的含硝化甘油(NG)挥发物在多种固体表面凝结积聚、存在安全隐患的问题,基于分子动力学模拟方法,通过构建含NG挥发物和固体表面的混合体系模型,开展含NG挥发物在固体表面的凝结行为研究,探讨了NG质量分数、固体表面材质、固体表面粗糙度对含NG挥发物在混合体系中的径向分布函数、均方位移和扩散系数、相对密度分布等分子动力学特征参数的影响。结果表明:随着NG质量分数的增加,挥发物在固体表面的凝结物团簇尺寸逐渐减小,然而挥发物凝结比例则呈现先增加后降低的趋势,当NG质量分数为70%时,扩散系数为0.0364,挥发物凝结比例最大;当采用不同材质固体表面时,含NG挥发物在二氧化硅(SiO_(2))表面的凝结量明显大于材质为铜(Cu)、氧化钙(CaO)和铁(Fe)的表面,但SiO_(2)表面凝结物团簇的均匀性较差;表面粗糙度因素的引入对于SiO_(2)表面和Fe表面挥发物凝结量的影响相反,当SiO_(2)表面从光滑到粗糙度为0.4 nm时,扩散系数从2.1228增加到10.7156,挥发物在表面的凝结量上升;然而,当Fe表面从光滑到粗糙度为0.4 nm时,扩散系数从17.5673减小至1.8462,其表面挥发物的凝结量则有所下降。The condensation and accumulation of Nitroglycerin(NG)‑containing volatiles on various solid surfaces during the propellant rolling process,which pose safety hazards,were investigated using molecular dynamics simulation methods.The study was conducted by constructing a hybrid system model consisting of NG volatiles and solid surfaces,examining the effects of solid surface material,surface roughness,and NG content on molecular dynamics characteristic parameters such as radial distribution function,mean square displacement,diffusion coefficient,and relative density distribution of NG volatiles in the hybrid system.The findings demonstrate that as the mass fraction of NG increases,the size of volatile condensate clusters on the solid surface progressively diminishes.Conversely,the condensation ratio of volatiles exhibits a trend of initial increase followed by a decrease,with the maximum condensation ratio occurring at 70%NG,corresponding to a diffusion coefficient of 0.0364.The diffusion coefficient for the condensation of volatiles containing NG on a silica(SiO_(2))surface is 2.1228,which is substantially greater than that on surfaces composed of copper(Cu),calcium oxide(CaO),and ferrum(Fe).However,the uniformity of the SiO_(2)surface condensate cluster is poor.The introduction of surface roughness factors has opposite effects on the condensation amount of volatiles on the SiO_(2)and Fe surfaces.When the SiO_(2)surface goes from smooth to roughness of 0.4 nm,the diffusion coefficient increases from 2.1228 to 10.7156,and the condensation amount of volatiles on the surface increases;however,when the Fe surface goes from smooth to roughness of 0.4 nm,the diffusion coefficient decreases from 17.5673 to 1.8462,and the condensation amount of the surface volatiles decreases.

关 键 词：硝化甘油(NG)挥发物 固体表面 凝结行为 分子动力学模拟 粗糙度 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]