Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Gao, Lan; Jin, Shaohua; Li, Jing; Wang, Junying; Zhang, Lu; Wu, Nanping; Li, Lijie; Wang, Dongxu

doi:10.1002/prep.201700290

Cited by 3 publications

(1 citation statement)

References 34 publications

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“…In general, the μ less than 0.5 under tensile stress results in volume increases. The materials with the Poisson’s ratios in the range between 0.2 and 0.4 are generally considered to have good plasticity [ 38 , 39 , 40 , 41 ].…”

Section: Resultsmentioning

confidence: 99%

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Wang

Jin

et al. 2020

Polymers

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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.

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Section: Resultsmentioning

confidence: 99%

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Wang

Jin

et al. 2020

Polymers

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The influences of plasticizer B2 mass fraction on the performances of CAB/B2 polymer composite materials: Combining experiments and simulations

Jin

Chao

et al. 2020

Vinyl Additive Technology

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Cellulose acetate butyrate (CAB)/B2 (50 wt% bis(2,2-dinitropropyl)-acetal and 50 wt% bis(2,2-dinitropropyl)-formal) polymer composite material is a commonly used binder system to prepare polymer bonded explosives (PBXs). However, few literature report the influence of plasticizer B2 mass fraction on the performance of CAB/B2 polymer composite binder systems. In this study, experiment measurements and computer simulations are utilized to explore the influences of B2 mass fraction on the glass transition temperature, mechanical property, and thermal decomposition of CAB/B2 polymer composite materials. The results show that, with an increase in B2 content, the glass transition temperature and fragility of CAB/B2 are decreased, and the plasticity and ductility of CAB/B2 are enhanced. Moreover, the thermal decomposition mechanism, decomposition products, and decomposition path of CAB/B2 are unchanged with the increase in B2 content. Besides, the researchers also demonstrate that the addition of B2 is positive to the formability of CAB/B2 systems and is negative to the thermal stability of CAB/B2 systems, whereas the content of B2 has little influences on the thermal stability of CAB/B2 systems. The results obtained from this work can provide some guidance for the designs of high-energy density PBXs. K E Y W O R D S B2 (50 wt% bis(2,2-dinitropropyl)-acetal and 50 wt% bis(2,2-dinitropropyl)-formal), cellulose acetate butyrate, glass transition temperature, mechanical property, ReaxFF, thermal decomposition

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Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations

Jin

Gao

et al. 2019

Chin J Polym Sci

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Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Cited by 3 publications

References 34 publications

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

The influences of plasticizer B2 mass fraction on the performances of CAB/B2 polymer composite materials: Combining experiments and simulations

Research on the Glass Transition Temperature and Mechanical Properties of Poly(vinyl chloride)/Dioctyl Phthalate (PVC/DOP) Blends by Molecular Dynamics Simulations

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