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| Molecular Dynamics Simulation of Azide Plasticizer/Nitrocellulose Blends |
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| DOI：10.7643/issn.1672-9242.2022.10.002 |
| KeyWord:azide plasticizer nitrocellulose molecular dynamics radial distribution function mechanical properties the glass transition temperature |
| Author | Institution |
| YANG Hai-xia |
School of Information Engineering, Shanxi Vocational University of Engineering Science and Technology, Taiyuan , China |
| FU Jin-hong |
College of Mechanics and Materials, Hohai University, Nanjing , China |
| MIAO Rui-zhen |
Xi’an North Huian Chemical Industry Co., Ltd., Xi'an , China |
| HAN Deng-jia |
School of Materials Science and Engineering, North University of China, Taiyuan , China |
| CAO Xiao-xue |
School of Materials Science and Engineering, North University of China, Taiyuan , China |
| FU Yi-zheng |
School of Materials Science and Engineering, North University of China, Taiyuan , China |
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| Abstract: |
| The paper intends to reveal the interaction mechanism between azide plasticizers and nitrocellulose, explore the relationship between the structure and properties of azide plasticizers, and screen azide compounds with good energy performance and stability. Through the construction of the microscopic molecular model of NC, DAMNP, ENPEA, AZTEGDN and their blends., and the method of molecular dynamics simulation (MD), the paper predicts the microscopic properties of azide plasticizer/nitrocellulose, and analyzes the solubility parameters, MSD, binding energy, radial distribution function, mechanical properties and glass transition temperature of the blend system. The difference in solubility parameters between DAMNP, ENPEA, AZTEGDN and NC is small. The binding energy of ENPEA is the largest, followed by DAMNP and AZTEGDN. The interaction between the three plasticizers and NC is mainly vdW interaction. The addition of plasticizer molecules can clearly improve the motility of NC due to the small molecular structure of AZTEGDN. The radial distribution function analysis results further proved that there is strong hydrogen bond between NC and plasticizer. The addition of azide plasticizer can improve the movement ability and mechanical properties of NC, reduce the glass transition temperature of NC, and play a good plasticizing effect. |
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