Multi-scale simulation of diffusion behavior of deterrent in propellant

doi:10.1016/j.cjche.2022.03.018

中国化学工程学报 ›› 2023, Vol. 54 ›› Issue (2): 29-35.DOI: 10.1016/j.cjche.2022.03.018

• Full Length Article • 上一篇下一篇

Multi-scale simulation of diffusion behavior of deterrent in propellant

Pan Huang¹, Zekai Zhang², Yuxin Chen¹, Changwei Liu¹, Yong Zhang³, Cheng Lian^1,2, Yajun Ding³, Honglai Liu^1,2

1. State Key Laboratory of Chemical Engineering, Shanghai Engineering Research Center of Hierarchical Nanomaterials, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;
3. School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

收稿日期:2021-09-13 修回日期:2022-03-17 出版日期:2023-02-28 发布日期:2023-05-11
通讯作者: Cheng Lian,E-mail:liancheng@ecust.edu.cn;Yajun Ding,E-mail:dyj@njust.edu.cn
基金资助:
This work was sponsored by the National Natural Science Foundation of China (91834301, 22078088, 22005143) and the National Natural Science Foundation of China for Innovative Research Groups (51621002).

Multi-scale simulation of diffusion behavior of deterrent in propellant

Pan Huang¹, Zekai Zhang², Yuxin Chen¹, Changwei Liu¹, Yong Zhang³, Cheng Lian^1,2, Yajun Ding³, Honglai Liu^1,2

1. State Key Laboratory of Chemical Engineering, Shanghai Engineering Research Center of Hierarchical Nanomaterials, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;
3. School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

Received:2021-09-13 Revised:2022-03-17 Online:2023-02-28 Published:2023-05-11
Contact: Cheng Lian,E-mail:liancheng@ecust.edu.cn;Yajun Ding,E-mail:dyj@njust.edu.cn
Supported by:
This work was sponsored by the National Natural Science Foundation of China (91834301, 22078088, 22005143) and the National Natural Science Foundation of China for Innovative Research Groups (51621002).

摘要/Abstract

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.

关键词: Multi-scale simulation, Diffusion, Deterrent, Propellant, Onion model, Molecular dynamics simulation

Abstract: 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.

Key words: Multi-scale simulation, Diffusion, Deterrent, Propellant, Onion model, Molecular dynamics simulation

Pan Huang, Zekai Zhang, Yuxin Chen, Changwei Liu, Yong Zhang, Cheng Lian, Yajun Ding, Honglai Liu. Multi-scale simulation of diffusion behavior of deterrent in propellant[J]. 中国化学工程学报, 2023, 54(2): 29-35.

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Multi-scale simulation of diffusion behavior of deterrent in propellant

Multi-scale simulation of diffusion behavior of deterrent in propellant

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