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Computational Studies of CL‐20‐based Materials
Author(s) -
Shi Wenyan,
Cang Hui,
Yan Xiuhua,
Xu Wei,
Shao Rong,
Liu ChuanWen,
Chen ChengLung
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904085
Subject(s) - plasticizer , adipate , materials science , molecular dynamics , acrylate , natural rubber , polymer , composite material , thermodynamics , chemical engineering , computational chemistry , chemistry , copolymer , physics , engineering
Molecular dynamics (MD) simulations were carried out to investigate mechanical properties of 2, 4, 6, 8, 10, 12‐hexanitro‐2, 4, 6, 8, 10, 12‐hexaazaisowurtzitane (CL‐20) based materials. The effects of adding acrylate rubber polymer (AR‐71) as binder and dioctyl adipate (DOA) as plasticizer were analyzed. The safety factors of the CL‐20 materials were judged from the various calculated mechanical properties. In addition to these, thermal stabilities of CL‐20 based materials were also investigated by the combinations of quantum mechanical (QM) calculations and MD simulations. The simulation results indicate that addition of AR‐71 and DOA help to stabilize the CL‐20 materials. Our simulation results agree well with experimental observations.