CHINESE JOURNAL OF ENERGETIC MATERIALS
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Molecular Dynamic Simulations and Mesoscopic Dynamic Simulations on the Compatibility of PEG/Plasticizer Blends
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1.College of Coast Defense Arm, Naval Aviation University, Yantai 264001, China;2.College of Aeronautics, Naval Aviation University, Yantai 264001, China

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    Abstract:

    In order to solve the problem of the application of energetic and insensitive plasticizers in Nitrate Ester Plasticized Polyether(NEPE) propellants, the compatibilities of polymer binder PEG with Trimethylol ethane trinitrate(TMETN), 1,2,4-butanetriol trinitrate(BTTN) and nitroglycerin(NG) were studied. By simulating the solubility parameters (δ) of pure substances, the inter and intra molecular radial distribution function, the order of compatibility was concluded as follows: TMETN/PEG>BTTN/PEG> NG/PEG. The methylene in BTTN and the structure of TMETN weakened the intermolecular interaction and reduced the difference of δ between plasticizer and PEG. The interaction of PEG/plasticizer was clarified by calculating binding energy and inter molecular radial distribution function. Intermolecular interaction included Van der Waals and electrostatic interaction, in which the Van der Waals contributed the most. The better the compatibility between plasticizer and PEG, the greater the proportion of the Van der Waals in the intermolecular interacion. The mesoscale morphologies of blends and the dynamic evolution process of the system were investigated by mesoscopic dynamic simulations. By analyzing isosurface of the density fields, order parameters and free energy density,it was found that phase separation occurred in NG/PEG ,BTTN/PEG and slightly gathering occurred in TMETN/PEG. Due to better compatibility with PEG, TMETN might be a potential plasticizer to replace or partially replace NG in NEPE. Present work provides reference for the development of low-vulnerable tactical weapons.

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陈思彤,董可海,唐岩辉,等. PEG/增塑剂共混物相容性的分子动力学模拟和介观模拟[J].含能材料,2020,28(4):308-316.
CHEN Si-tong, DONG Ke-hai, TANG Yan-hui, et al. Molecular Dynamic Simulations and Mesoscopic Dynamic Simulations on the Compatibility of PEG/Plasticizer Blends[J]. Chinese Journal of Energetic Materials,2020,28(4):308-316.

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History
  • Received:April 02,2019
  • Revised:August 16,2019
  • Adopted:June 04,2019
  • Online: August 14,2019
  • Published: April 25,2020