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Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives
| Content Provider | MDPI |
|---|---|
| Author | Li, Shenshen Xiao, Jijun |
| Copyright Year | 2021 |
| Description | In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber $F_{2311}$. The binding energy between CL-20/TNT co-crystal (1 0 0) surface and $F_{2311}$, pair correlation function, the maximum bond length of the $N–NO_{2}$ trigger bond, and the mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that binding energy increases with increasing $F_{2311}$ content. Additionally, according to the results of pair correlation function, it turns out that H–O hydrogen bonds and H–F hydrogen bonds exist between $F_{2311}$ molecules and the molecules in CL-20/TNT. The length of trigger bond in CL-20/TNT were adopted as theoretical criterion of sensitivity. The maximum bond length of the $N–NO_{2}$ trigger bond decreased very significantly when the $F_{2311}$ content increased from 0 to 9.2%. This indicated increasing $F_{2311}$ content can reduce sensitivity and improve thermal stability. However, the maximum bond length of the $N–NO_{2}$ trigger bond remained essentially unchanged when the $F_{2311}$ content was further increased. Additionally, the calculated mechanical data indicated that with the increase in $F_{2311}$ content, the rigidity of CL-20/TNT based PBXs was decrease, the toughness was improved. |
| Starting Page | 4876 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules26164876 |
| Journal | Molecules |
| Issue Number | 16 |
| Volume Number | 26 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-08-12 |
| Access Restriction | Open |
| Subject Keyword | Molecules Applied Chemistry Cl-20/tnt Co-crystal Fluoropolymer Binder Interactions Mechanical Properties Polymer-bonded Explosives (pbxs) Molecular Dynamics (md) Simulation |
| Content Type | Text |
| Resource Type | Article |
