Multi-scale simulation of diffusion behavior of deterrent in propellant

作     者：Pan Huang Zekai Zhang Yuxin Chen Changwei Liu Yong Zhang Cheng Lian Yajun Ding Honglai Liu Pan Huang;Zekai Zhang;Yuxin Chen;Changwei Liu;Yong Zhang;Cheng Lian;Yajun Ding;Honglai Liu

作者机构：State Key Laboratory of Chemical EngineeringShanghai Engineering Research Center of Hierarchical NanomaterialsSchool of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China School of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China School of Chemistry and Chemical EngineeringNanjing University of Science and TechnologyNanjing 210094China 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2023年第54卷第2期

页      面：29-35页

核心收录：

学科分类：0710[理学-生物学] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 082604[工学-军事化学与烟火技术] 0817[工学-化学工程与技术] 08[工学] 0826[工学-兵器科学与技术] 0703[理学-化学] 

基　　金：sponsored by the National Natural Science Foundation of China (91834301, 22078088, 22005143) the National Natural Science Foundation of China for Innovative Research Groups (51621002) 

主　　题：Multi-scale simulation Diffusion Deterrent Propellant Onion model Molecular dynamics simulation 

摘      要：Concentration distribution of the deterrent in single-base propellant during the process of firing plays an important role in the ballistic properties of gun propellant in weapons. However, the diffusion coefficient calculated by molecular dynamics(MD) simulation is 6 orders of magnitude larger than the experimental values. Meanwhile, few simple and comprehensive theoretical models can explain the phenomenon and accurately predict the concentration distribution of the propellant. Herein, an onion model combining with MD simulation and finite element method of diffusion in propellants is introduced to bridge the gap between the experiments and simulations, and correctly predict the concentration distribution of deterrent. Furthermore, a new time scale is found to characterize the diffusion process. Finally, the time-and position-depended concentration distributions of dibutyl phthalate in nitrocellulose are measured by Raman spectroscopy to verify the correctness of the onion model. This work not only provides guidance for the design of the deterrent, but could be also extended to the diffusion of small molecules in polymer with different crystallinity.