Multi-scale simulation of diffusion behavior of deterrent in propellant

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 mea-sured 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.(c) 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.

Automated summary

The concentration distribution of the deterrent in single-base propellant during firing is crucial for the ballistic properties of gun propellant. This study introduces an onion model combining molecular dynamics simulation and finite element method to accurately predict the concentration distribution and discover a new time scale for diffusion. Experimental validation using Raman spectroscopy confirms the correctness of the onion model. This work provides guidance for deterrent design and can be extended to diffusion in polymers with different crystallinity.