Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

Fu, Xiaolong; Fan, Xuezhong; Ju, Xue‐Hai; Qi, Xiaofei; Li, Ji‐Zhen; Yu, Hui

doi:10.1039/c5ra05312a

Cited by 35 publications

(13 citation statements)

References 24 publications

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“…The solubility parameter ABAMPA and GAP was calculated by molecular dynamics (MD) method and the results were summarized in the Table . It is generally accepted that if |Δδ|<1.3–2.1 (J ⋅ cm −3 ) 0.5 between polymers and plasticizers, the polymers and plasticizers would be expected miscible. This approach is only used to judge the miscibility of blend systems in which the noncombinatorial entropy effect or specific interactions do not play a dominant role.…”

Section: Resultsmentioning

confidence: 99%

“…Solubility parameter : The solubility parameter can be calculated by MD method . In cohesive energy and cohesive energy density theories, the cohesive energy is used to estimate the energy change on mixing two species.…”

Section: Methodsmentioning

confidence: 99%

“…The solubility parameter can be calculated by MD method. [30] In cohesive energy and cohesive energy density theories, the cohesive energy is used to estimate the energy change on mixing two species. When supplemented with the entropy of mixing this allows the prediction of the phase behavior of simple mixtures.…”

Section: Solubility Parametermentioning

confidence: 99%

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Synthesis and Properties of 3‐Azido‐2,2‐bis(azidomethyl)propyl 2‐Azidoacetate: A Potential Azido Ester Plasticizer

et al. 2019

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This study reports the synthesis and characterization of a novel azido ester plasticizer, 3‐azido‐2,2‐bis(azidomethyl)propyl 2‐azidoacetate (ABAMPA), with good yield and high purity. The density, impact sensitivity, friction sensitivity, thermal decomposition temperature and glass transition temperature were determined to be 1.326 g ⋅ cm−3, 16 J, 324 N, 235.9 °C and −50.4 °C, respectively. The plasticizing effect of ABAMPA on glycidyl azide polymer (GAP) was calculated by molecular dynamics, the solubility parameter difference value was 1.7(J ⋅ cm−3)0.5, and the glass transition temperature of GAP was reduced from −35 °C to −43 °C when the weight ratio of ABAMPA and GAP was 50 : 50. The new azido ester exhibits high energy, remarkable thermostability and good compatibility with GAP, which indicates that it would have potential application in explosive and propellant formulations.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Synthesis and Properties of 3‐Azido‐2,2‐bis(azidomethyl)propyl 2‐Azidoacetate: A Potential Azido Ester Plasticizer

et al. 2019

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“…Solid rocket propellants based on hydroxyl-terminated polyether (HTPE) binders have emerged as a new family of propellants due to their favorable mechanical properties at both low and high temperatures [1][2][3]. Moreover, it is claimed that one advantage of HTPE propellants is that they undergo a less severe response than HTPB propellants in "slow cook-off" tests for IM compliance [4,5].…”

Section: Introductionmentioning

confidence: 99%

Investigation of Hydroxyl‐Terminated Polyether Cured with Different Isocyanates: Curing Process and Mechanical Property

Zheng

Wang

et al. 2020

Propellants Explo Pyrotec

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In order to study the curing process of hydroxylterminated polyether (HTPE) with different curing agents, aliphatic triisocyanate (N100) and toluene diisocyanate (TDI), the crosslink density (XLD) and chemical processes of the curing reactions have been investigated by low-field NMR spectroscopy and FTIR spectroscopy, respectively, while the mechanical properties of those two cure systems were studied as well. The results show that, for either HTPE/ N100 or HTPE/TDI, the higher curing temperature leads to the shorter curing time to reach stability of XLD, while the final XLD decreases by increasing the temperature. The XLD and tensile strength of HTPE/TDI are both lower than those of HTPE/N100, although curing reaction of the HTPE/TDI system is faster and more complete, as seen from FTIR spectra. Besides, the tensile strength of HTPE/N100 based propellant attains the maximum value of 0.64 MPa at NCO/ OH ratio of 1.4, while the maximum XLD value of 6.5 �10 À 5 mol•cm À 3 was obtained at the same time. The XLD is well correlated in tensile strength with the variation of NCO/OH, that suggests regulation of XLD value may be an effective way to optimize the curing conditions for improving mechanical properties of HTPE/isocyanate-based propellants.

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“…At this temperature, the energetic material grain acquires a tacky surface and residual internal stress, which reduces the mechanical properties of the PBX and propellant, such as tensile strength and breaking elongation, after being cooled to ambient temperature [12,13]. Furthermore, migration of plasticizers occurs at high temperature due to the non-ideal miscibility of HTPE and plasticizers [14,15]. Considering the manufacturing hazards, the unsatisfactory mechanical properties and homogeneity, catalysts such as triphenylbismuth (TPB) and tris(3-ethoxyphenyl)bismuthine (TEPB) have been used in HTPB-based polyurethanes, which effectively reduce the cure temperature below 35 °C [16].…”

Section: Introductionmentioning

confidence: 99%

Influence of Bismuth Complex Catalysts on the Cure Reaction of Hydroxyl-terminated Polyether-based Polymer Bonded Explosives

Ou¹,

Jiao²,

Yan³

et al. 2018

Cent. Eur. J. Energ. Mater.

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The kinetics of catalyzed urethane-forming reactions of hydroxylterminated polyether (HTPE) with toluene di-isocyanate (TDI) in the presence of bismuth complex catalysts was investigated by non-isothermal differential scanning calorimetry (DSC). Fourier transform infrared spectroscopy (FTIR) was employed to monitor the chemical interactions of relevant groups. The kinetic parameters, including the apparent activation energy (Ea) and reaction rate constants (k) at typical temperatures calculated by the Kissinger and Crane methods, were used to evaluate the catalytic activities of triphenylbismuth (TPB) and tris(3-ethoxyphenyl)bismuthine (TEPB). The variations of Ea were studied to obtain an insight into the consistency of catalytic mechanism for the bismuth complex catalysts. The viscosity build-up of HTPE-based polymer bonded explosive (PBX) slurry was then measured to verify the catalytic activity and the pot-life during an actual manufacturing process, which fitted with the kinetics of the catalyzed cure reaction. The cure process was evaluated by the hardness of the PBX grains maintained at a temperature below typical manufacturing conditions. The results showed that TEPB is an effective catalyst, reducing the Ea of the cure reaction and the manufacturing temperature and time with an acceptable pot-life. The mechanical, thermal characteristics and compatibility of the HTPE-based PBXs were also investigated. The results suggest that TEPB is compatible with HTPE-based PBXs and contributes to improving the mechanical properties and thermal safety.

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Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

Cited by 35 publications

References 24 publications

Synthesis and Properties of 3‐Azido‐2,2‐bis(azidomethyl)propyl 2‐Azidoacetate: A Potential Azido Ester Plasticizer

Synthesis and Properties of 3‐Azido‐2,2‐bis(azidomethyl)propyl 2‐Azidoacetate: A Potential Azido Ester Plasticizer

Investigation of Hydroxyl‐Terminated Polyether Cured with Different Isocyanates: Curing Process and Mechanical Property

Influence of Bismuth Complex Catalysts on the Cure Reaction of Hydroxyl-terminated Polyether-based Polymer Bonded Explosives

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