含能材料2025，Vol.33Issue(2)：156-164,9.DOI:10.11943/CJEM2024178
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
黄超然 1潘葆 2李果 1王玉 1谢林生 1刘所恩 2赵俊波 2刘云章 2谭凯鑫2
作者信息
- 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
- 折叠
摘要
Abstract
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 dis-tribution function,mean square displacement,diffusion coefficient,and relative density distribution of NG volatiles in the hy-brid 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(SiO2)surface is 2.1228,which is substan-tially greater than that on surfaces composed of copper(Cu),calcium oxide(CaO),and ferrum(Fe).However,the uniformity of the SiO2 surface condensate cluster is poor.The introduction of surface roughness factors has opposite effects on the condensa-tion amount of volatiles on the SiO2 and Fe surfaces.When the SiO2 surface goes from smooth to roughness of 0.4 nm,the diffu-sion 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Key words
nitroglycerin(NG)containing volatiles/solid surface/condensation behavior/molecular dynamics simulation/rough-ness分类
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黄超然,潘葆,李果,王玉,谢林生,刘所恩,赵俊波,刘云章,谭凯鑫..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[J].含能材料,2025,33(2):156-164,9.
