Exploring the hygroscopic behavior of highly energetic oxidizer ammonium dinitramide(ADN)at different temperatures and humidities using an innovative hygroscopic modeling

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外文摘要：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.

外文关键词：

Ammonium dinitramideMolecular dynamicsHygroscopicityDiffusion coefficientNoncovalent interactions

作者：

Qiangqiang Lu、Ben Liu、Zhifang Xie、Yiwen Hu、Hongyu Yang、Junqing Yang、Lei Xiao、Fengqi Zhao、Hongxu Gao、Wei Jiang、Gazi Hao

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作者单位：

National Special Superfine Powder Engineering Research Center of China,School of Chemistry and Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094,China

Shanxi Northern Xingan Chemical Industrial Co.,Ltd.,Taiyuan 030008,China

Xi'an Modern Chemistry Research Institute,Xi'an 710065,China

基金：

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaJoint Funds of the National Natural Science Foundation of ChinaYoung Elite Scientists Sponsorship Program by CAST

项目编号：

223750982180513912102194U21412022021QNRC001

出版年：

2024

DOI：

10.1016/j.dt.2024.06.003

防务技术

中国兵工学会

防务技术

CSTPCD

影响因子：0.358

ISSN：2214-9147

年,卷(期)：2024.40(10)