摘要
为研究结晶溶剂在二硝酰胺铵结晶过程中对晶体成核与生长、溶解度、吸湿性的主要影响,基于标准溶解焓理论模拟计算了不同溶剂环境下的晶体成核速率,基于修正附着能模型模拟计算了不同溶剂环境下的晶体形貌特征,并根据吸湿性较低的晶面面积占总晶面面积的比例分析溶剂效应对二硝酰胺铵吸湿性的影响。结果表明,二硝酰胺铵在不同溶剂下的晶体成核速率关系为:环己烷>甲苯>磷酸三丁酯>二氯甲烷>正丁醇>乙腈>γ-丁内酯>异丙醇>乙醇>甲醇>丙酮>二甲基亚砜>水;标准溶解焓与溶解度呈现线性关系;在不同溶剂下的二硝酰胺铵的晶体形貌计算为棱柱状或板片状;计算分析可知,二硝酰胺铵在非极性溶剂中结晶后的吸湿性较低,而在极性溶剂中结晶后的吸湿性较高。
To investigate the effects of solvents on the crystal nucleation and growth,solubility and hygroscopicity of ammonium dinitramide(ADN),the crystal nucleation rate of ADN in different solvents was calculated based on normalized dissolution enthalpy theory.The solvent effect on the morphology of ammonium dinitramide was investigated by the modified attachment energy model.According to the percentage of crystallographic planes with low water sorption capacity,the hygroscopicity of ADN crystals in the different solvents was also analyzed.The results show that the order for the crystal nucleation rate is as follows:cyclohexane>toluene>tributyl phosphate>dichloromethane>n-butanol>acetonitrile>γ-butyrolactone>isopropanol>ethanol>methanol>acetone>dimethyl sulfoxide>water,and it is found that the normalized dissolution enthalpy has a linear relationship with solubility.The crystal habits of ammonium dinitramide in different solvents are prismatic or plate-like shape.It is analyzed that the hygroscopicity of ammonium dinitramide after crystallization in non-polar solvents is low,while the hygroscopicity after crystallization in polar solvents is high.
作者
陈鑫健
胡冬冬
胡一飞
汪营磊
任钟旗
CHEN Xin-jian;HU Dong-dong;HU Yi-fei;WANG Ying-lei;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
2021年第4期455-460,共6页
Chinese Journal of Explosives & Propellants
基金
国家自然科学基金(No.22125802)。
关键词
物理化学
二硝酰胺铵
ADN
溶剂效应
晶习规律
吸湿性
physical chemistry
ammonium dinitramide
ADN
solvent effect
crystal habit
hygroscopicity
