Simulation study on action mechanism of bonding agent for boron potassium nitrate based on material studio

Xiabing Jiang; Fei Wang; Yuanyu Zhao; Ping Xia; Zhiduo Qiang; Benna Da; Kunliang Nie; Haibo Wang; Lu Feng

doi:10.1117/12.2675313

25 May 2023 Simulation study on action mechanism of bonding agent for boron potassium nitrate based on material studio

Xiabing Jiang, Fei Wang, Yuanyu Zhao, Ping Xia, Zhiduo Qiang, Benna Da, Kunliang Nie, Haibo Wang, Lu Feng

Proceedings Volume 12636, Third International Conference on Machine Learning and Computer Application (ICMLCA 2022); 126364R (2023) https://doi.org/10.1117/12.2675313
Event: Third International Conference on Machine Learning and Computer Application (ICMLCA 2022), 2022, Shenyang, China

Abstract

In order to improve the problem of uneven mixing of components caused by the weak interaction between boron and potassium nitrate during the mixing of boron-potassium nitrate ignition powder, from the micro level, two bonding agents of pentaerythritol and erythritol were designed to modify the boron powder to increase the distance between the oxidation group and the reduction group. According to the studio materials software, the adsorption of two kinds of polyols on the surface of boron was simulated by density functional theory, and the interaction between polyols and potassium nitrate was simulated by molecular dynamics to explore the mechanism and strength of the interaction between the two polyols and components. Sp² orbital hybridization and electron transfer exist in the adsorption process of two polyols on boron surface. The adsorption of pentaerythritol on boron surface is more stable than that of erythritol, and the hydrogen bond formed with potassium nitrate is stronger. Pentaerythritol is more helpful to enhance the interaction between components and improve the energy release efficiency of the system.

Citation Download Citation

Xiabing Jiang, Fei Wang, Yuanyu Zhao, Ping Xia, Zhiduo Qiang, Benna Da, Kunliang Nie, Haibo Wang, and Lu Feng "Simulation study on action mechanism of bonding agent for boron potassium nitrate based on material studio", Proc. SPIE 12636, Third International Conference on Machine Learning and Computer Application (ICMLCA 2022), 126364R (25 May 2023); https://doi.org/10.1117/12.2675313

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