Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization
Cellulose acetate butyrate (CAB) is a widely used binder in polymer bonded explosives (PBXs). However, the mechanical properties of PBXs bonded with CAB are usually very poor, which makes the charge edges prone to crack. In the current study, seven plasticizers, including bis (2,2-dinitro propyl) fo...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-06-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/12/6/1272 |
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| author | Weizhe Wang Lijie Li Shaohua Jin Yalun Wang Guanchao Lan Yu Chen |
| author_facet | Weizhe Wang Lijie Li Shaohua Jin Yalun Wang Guanchao Lan Yu Chen |
| author_sort | Weizhe Wang |
| collection | DOAJ |
| description | Cellulose acetate butyrate (CAB) is a widely used binder in polymer bonded explosives (PBXs). However, the mechanical properties of PBXs bonded with CAB are usually very poor, which makes the charge edges prone to crack. In the current study, seven plasticizers, including bis (2,2-dinitro propyl) formal/acetal (BDNPF/A or A3, which is 1:1 mixture of the two components), azide-terminated glycidyl azide (GAPA), n-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA), ethylene glycol bis(azidoacetate) (EGBAA), diethylene glycol bis(azidoacetate) (DEGBAA), trimethylol nitromethane tris (azidoacetate) (TMNTA) and pentaerythritol tetrakis (azidoacetate) [PETKAA], were studied for the plasticization of CAB. Molecular dynamics simulation was conducted to distinguish the compatibilities between CAB and plasticizers and to predict the mechanical properties of CAB/plasticizer systems. Considering the solubility parameters, binding energies and intermolecular radical distribution functions of these CAB/plasticizer systems comprehensively, we found A3, Bu-NENA, DEGBAA and GAPA are compatible with CAB. The elastic moduli of CAB/plasticizer systems follow the order of CAB/Bu-NENA>CAB/A3>CAB/DEGBAA>CAB/GAPA, and their processing property is in the order of CAB/Bu-NENA>CAB/GAPA>CAB/A3>CAB/DEGBAA. Afterwards, all the systems were characterized by FT-IR, differential scanning calorimetry (DSC), differential thermogravimetric analysis (DTA) and tensile tests. The results suggest A3, GAPA and Bu-NENA are compatible with CAB. The tensile strengths and Young’s moduli of these systems are in the order of CAB/A3>CAB/Bu-NENA>CAB/GAPA, while the strain at break of CAB/Bu-NENA is best, which are consistent with simulation results. Based on these results, it can be concluded that A3, Bu-NENA and GAPA are the most suitable plasticizers for CAB binder in improving mechanical and processing properties. Our work has provided a crucial guidance for the formulation design of PBXs with CAB binder. |
| first_indexed | 2024-03-10T19:26:18Z |
| format | Article |
| id | doaj.art-eb86cb66fe02447da26004a56f8bc683 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T19:26:18Z |
| publishDate | 2020-06-01 |
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| series | Polymers |
| spelling | doaj.art-eb86cb66fe02447da26004a56f8bc6832023-11-20T02:36:04ZengMDPI AGPolymers2073-43602020-06-01126127210.3390/polym12061272Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental CharacterizationWeizhe Wang0Lijie Li1Shaohua Jin2Yalun Wang3Guanchao Lan4Yu Chen5School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, ChinaCellulose acetate butyrate (CAB) is a widely used binder in polymer bonded explosives (PBXs). However, the mechanical properties of PBXs bonded with CAB are usually very poor, which makes the charge edges prone to crack. In the current study, seven plasticizers, including bis (2,2-dinitro propyl) formal/acetal (BDNPF/A or A3, which is 1:1 mixture of the two components), azide-terminated glycidyl azide (GAPA), n-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA), ethylene glycol bis(azidoacetate) (EGBAA), diethylene glycol bis(azidoacetate) (DEGBAA), trimethylol nitromethane tris (azidoacetate) (TMNTA) and pentaerythritol tetrakis (azidoacetate) [PETKAA], were studied for the plasticization of CAB. Molecular dynamics simulation was conducted to distinguish the compatibilities between CAB and plasticizers and to predict the mechanical properties of CAB/plasticizer systems. Considering the solubility parameters, binding energies and intermolecular radical distribution functions of these CAB/plasticizer systems comprehensively, we found A3, Bu-NENA, DEGBAA and GAPA are compatible with CAB. The elastic moduli of CAB/plasticizer systems follow the order of CAB/Bu-NENA>CAB/A3>CAB/DEGBAA>CAB/GAPA, and their processing property is in the order of CAB/Bu-NENA>CAB/GAPA>CAB/A3>CAB/DEGBAA. Afterwards, all the systems were characterized by FT-IR, differential scanning calorimetry (DSC), differential thermogravimetric analysis (DTA) and tensile tests. The results suggest A3, GAPA and Bu-NENA are compatible with CAB. The tensile strengths and Young’s moduli of these systems are in the order of CAB/A3>CAB/Bu-NENA>CAB/GAPA, while the strain at break of CAB/Bu-NENA is best, which are consistent with simulation results. Based on these results, it can be concluded that A3, Bu-NENA and GAPA are the most suitable plasticizers for CAB binder in improving mechanical and processing properties. Our work has provided a crucial guidance for the formulation design of PBXs with CAB binder.https://www.mdpi.com/2073-4360/12/6/1272cellulose acetate butyrateplasticizermolecular dynamics simulationthermal analysiscompatibility |
| spellingShingle | Weizhe Wang Lijie Li Shaohua Jin Yalun Wang Guanchao Lan Yu Chen Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization Polymers cellulose acetate butyrate plasticizer molecular dynamics simulation thermal analysis compatibility |
| title | Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization |
| title_full | Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization |
| title_fullStr | Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization |
| title_full_unstemmed | Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization |
| title_short | Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization |
| title_sort | study on cellulose acetate butyrate plasticizer systems by molecular dynamics simulation and experimental characterization |
| topic | cellulose acetate butyrate plasticizer molecular dynamics simulation thermal analysis compatibility |
| url | https://www.mdpi.com/2073-4360/12/6/1272 |
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