聚乙烯醇水溶液浓度对硝基胍基产气药工艺质量和燃烧性能的影响  

Influence of the Polyvinyl Alcohol Aqueous Solution Concentration on the Process Quality and Combustion Performance of Nitroguanidine-based Gas Generator

作　　者：杨月桢 徐磊 许赵伟 王晓锋 孟航 郝艳萍 YANG Yue-zhen;XU Lei;XU Zhao-wei;WANG Xiao-feng;MENG Hang;HAO Yan-ping(Shaanxi Qinghua Vehicle Safety Systems Co.,Ltd.,North Special Energy Group,Xi′an 710038,China)

机构地区：[1]北方特种能源集团陕西庆华汽车安全系统有限公司,陕西西安710038

出　　处：《火炸药学报》2025年第1期50-58,I0005,共10页Chinese Journal of Explosives & Propellants

摘　　要：基于硝基胍与聚乙烯醇溶液的相互作用模型(NQ-sPVA模型),采用分子动力学方法模拟了硝基胍晶面吸附不同浓度聚乙烯醇水溶液的过程,确定了聚乙烯醇水溶液的最佳工艺浓度,试制了产气药样品并测试了其燃烧性能;依据硝基胍的理论结构与单晶衍射分析的偏差优选力场模型;采用分子力场方法基于MAE模型计算出了聚乙烯醇水溶液与硝基胍晶面的界面能、综合界面能、硝基胍晶面的修正吸附能;采用扫描电镜、密度测试仪分析了聚乙烯醇水溶液浓度对产气药工艺质量的影响;采用密闭爆发器测试了产气药药片的燃烧性能。结果表明,COMPASS II力场最适用于本研究体系,计算结果偏差最小;聚乙烯醇与水质量比1∶3.75是聚乙烯醇水溶液的最佳工艺浓度,硝基胍晶体与该浓度下聚乙烯醇水溶液间的综合界面能最低为0.33 kJ/(mol·2),后者更容易被吸附;聚乙烯醇包覆后的硝基胍(220)、(040)、(11-1)、(111)晶面的修正附着能分别为-448.99、-548.40、-553.33、-574.80 kJ/mol,重结晶的硝基胍晶面生长速率偏差降低,有助于提升黏合剂包覆效果;基于最佳聚乙烯醇溶液浓度制备的产气药颗粒表面缺陷少,压制成型的药片厚度、质量、密度一致性好,燃烧稳定性最佳。优化黏合剂工艺浓度能改善产气药工艺质量和燃烧稳定性,是一种提升工艺效果、调节燃烧性能的有效方法。The absorption between nitroguanidine crystal surfaces and polyvinyl alcohol(PVA)solutions at various concentrations was simulated by molecular dynamics based on the interaction model for nitroguanidine and polyvinyl alcohol solution(NQ-sPVA model).The optimal process concentration of the PVA solution is determined.The gas generator samples were produced,and their combustion performances were subsequently examined.The force field model was optimized based on the parametric error between theoretical structures and single crystal diffraction analysis of nitroguanidine.The potential function was utilized to calculate the interfacial energies,integrated interface energies,and modified attachment energies between the PVA solution and the nitroguanidine crystal surfaces using the MAE model.SEM and densitometer were used to investigate the influence of PVA solution concentration on the process quality of gas generator tablets.The combustion performances of gas generator tablets were tested by the closed combustion chamber.The results show that the COMPASS II force field is most suitable for this research system because of its minimum error.The optimal process concentration of PVA to water is 1∶3.75 in mass ratio,which allows for easier absorption by the nitroguanidine crystal with the lowest integrated interface energy of 0.33 kJ/(mol·2).Moreover,the modified attachment energies of the surfaces(220),(040),(11-1),and(111)of the nitroguanidine crystal coated with PVA solutions are-448.99,-548.40,-553.33,and-574.80 kJ/mol,respectively.As a result,the divergence in the growth rate of the nitroguanidine crystal surfaces during recrystallization is minimized,thus improving the coating effect.Additionally,the gas generator particles produced at the optimal concentration have fewer surface defects.The compressed tablets exhibit a high consistency in thickness,weight,and density,as well as excellent combustion stability.Above all,optimizing the binder′s process concentration is an effective method to improve the process qua

关 键 词：物理化学 产气药 硝基胍 聚乙烯醇 PVA NQ 分子动力学 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] TQ560[化学工程—炸药化工]