摘要
为研究二硝酰胺铵(ADN)晶体的表面性质,通过理论模拟计算探究了ADN晶体重要晶面的阴阳离子暴露数目、粗糙度、电负性和表面自由能等,并探讨了其与晶体吸湿性之间的关系;分析了ADN的键长分布,探究了引发键密度和表面自由能的关系,计算了不同晶面的引发键能量,研究了不同晶面下机械感度的大小。结果表明,当ADN表面带负电性或者电中性时吸湿性较低,表明晶体表面暴露的阴阳离子与吸湿性有关,暴露的阴离子数目越多,吸湿性越低;从晶体表面结构性质可以得出,晶体表面越光滑,吸湿性越低,感度越低;表面自由能越大,吸湿性越强;晶面的引发键密度越小、引发键能量越低,机械感度越大。其中(020)和(100)晶面光滑程度较高,表面自由能较小,引发键密度和引发键能量较大,因此吸湿性和机械感度较低。
To investigate the surface properties of ammonium dinitramide(ADN)crystal,the number of anion and cation exposures,the roughness,the electronegativity,and the surface free energy of the important crystal planes were investigated by theoretical simulation.The relationship between above parameters and the hygroscopicity of crystal was discussed.The bond length distribution,the relationship between trigger bond density and surface free energy,the trigger bond energy and the mechanical sensitivity of different crystal planes were investigated.The results show that when the surfaces of ADN are negatively charged or neutral,the hygroscopicity is low,indicating that the exposed anions and cations on the crystal surfaces are related to the hygroscopicity.The more anions expose on the crystal surfaces,the stronger the hygroscopicity.It is found from the surface structure properties of crystal that the smoother the crystal surfaces,the lower the hygroscopicity,and the lower the mechanical sensitivity.The higher the surface free energy is,the stronger the hygroscopicity is.The smaller the trigger bond density of the crystal planes and the lower the trigger bond energy,and the greater the mechanical sensitivity.Among them,the(020)and(100)crystal planes have a higher degree of smoothness,less surface free energy,and greater trigger bond density and trigger bond energy,thus the hygroscopicity and mechanical sensitivity are low.
作者
胡冬冬
陈鑫健
汪营磊
周智勇
张帆
任钟旗
HU Dong-dong;CHEN Xin-jian;WANG Ying-lei;ZHOU Zhi-yong;ZHANG Fan;REN Zhong-qi(College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029,China;Xi′an Modern Chemistry Research Institute,Xi′an 710065,China)
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2022年第2期193-199,I0002,共8页
Chinese Journal of Explosives & Propellants
基金
国家自然科学基金(No.22178282)。
关键词
物理化学
二硝酰胺铵
ADN
晶体表面
吸湿性
表面自由能
机械感度
physical chemistry
ammonium dinitramide
ADN
crystal planes
hygroscopicity
surface free energy
mechanical sensitivity
