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Author:

Jia, Xianzhen (Jia, Xianzhen.) | Tang, Linjing (Tang, Linjing.) | Liu, Ruipeng (Liu, Ruipeng.) | Liao, Hongjun (Liao, Hongjun.) | Cao, Liang (Cao, Liang.) | Tang, Xianqiong (Tang, Xianqiong.) | Cao, Peng (Cao, Peng.)

Indexed by:

EI SCIE

Abstract:

Filler defects and matrix crosslinking degree are the main factors affecting the interfacial adhesion properties of propellants. Improving adhesion can significantly enhance debonding resistance. In this study, all-atom molecular dynamics (MD) simulations are employed to investigate the interfacial adsorption behavior and mechanisms between ammonium perchlorate (AP) fillers and a poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT) matrix. This study focuses on matrix crosslinking degree (70-90%), AP defects (width 20-40 & Aring;), and temperature effects (200-1000 K) to analyze microscopic interfacial adsorption behavior, binding energy, and radial distribution function (RDF). The simulation results indicate that higher crosslinking of the PBT matrix enhances interfacial adsorption strength, but incomplete crosslinking reduces this strength. Defects on the AP surface affect interfacial adsorption by altering the contact area, and defects of 30 & Aring; width can enhance adsorption. The analysis of temperature effects on binding energy and interface RDF reveals that binding energy and interface RDF fluctuate as the temperature increases. This study provides a microscopic perspective on the PBT matrix-AP interfacial adsorption mechanism and provides insights into the design of PBT azide propellant fuels.

Keyword:

all-atom molecular dynamics simulation defective packing interfacial adsorption crosslinking rate

Author Community:

  • [ 1 ] [Jia, Xianzhen]Xian Modern Chem Res Inst, Natl Key Lab Energet Mat, Xian 710065, Peoples R China
  • [ 2 ] [Tang, Linjing]Xian Modern Chem Res Inst, Natl Key Lab Energet Mat, Xian 710065, Peoples R China
  • [ 3 ] [Liu, Ruipeng]Xian Modern Chem Res Inst, Natl Key Lab Energet Mat, Xian 710065, Peoples R China
  • [ 4 ] [Liao, Hongjun]Xiangtan Univ, Sch Mech Engn & Mech, Xiangtan 411105, Peoples R China
  • [ 5 ] [Tang, Xianqiong]Xiangtan Univ, Sch Mech Engn & Mech, Xiangtan 411105, Peoples R China
  • [ 6 ] [Cao, Liang]Beijing Univ Technol, Coll Architecture & Civil Engn, Beijing 100124, Peoples R China
  • [ 7 ] [Cao, Peng]Beijing Univ Technol, Coll Architecture & Civil Engn, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Cao, Peng]Beijing Univ Technol, Coll Architecture & Civil Engn, Beijing 100124, Peoples R China;;

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Source :

POLYMERS

Year: 2024

Issue: 24

Volume: 16

5 . 0 0 0

JCR@2022

Cited Count:

WoS CC Cited Count: 2

SCOPUS Cited Count: 2

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 10

Affiliated Colleges:

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