Abstract
Ammonium dinitramide(ADN)is a new type of green energetic oxidizer with excellent energy density and low pollution combustion characteristics.However,the strong hygroscopicity has a significant impact on its practical application.To assist in the research on moisture-proof modification of ADN materials,an innovative hygroscopic modeling approach was proposed to evaluate the hygroscopicity of ADN at various temperatures and humidities.By investigating the diffusion coefficient of water mole-cules in molecular dynamics processes,a visual insight into the hygroscopic process of ADN was gained.Furthermore,analyzing the non-covalent interactions between ADN and water molecules,the hygro-scopicity of ADN could be evaluated qualitatively and quantitatively.The energy analysis revealed that electrostatic forces play a dominant role in the process of water adsorption by ADN,whereas van der Waals forces impede it.As a whole,the simulation results show that ADN presents the following hy-groscopic law:At temperatures ranging from 273 K to 373 K and relative humidity(RH)from 10％to 100％,the hygroscopicity of ADN generally shows an increasing trend with the rise in temperature and humidity based on the results of three simulations.According to the non-hygroscopic point(298 K,52％RH)of ADN obtained by experiment in the literature,a non-hygroscopic range of temperature and hu-midity for ADN can be depicted when the simulation results in relative hygroscopicity is less than or equal to 17％.This study can provide effective strategies for screening anti-hygroscopic modified mate-rials of ADN.
基金项目
National Natural Science Foundation of China(22375098)
National Natural Science Foundation of China(21805139)
National Natural Science Foundation of China(12102194)
Joint Funds of the National Natural Science Foundation of China(U2141202)
Young Elite Scientists Sponsorship Program by CAST(2021QNRC001)
维普
万方数据