Computational Studies of CL‐20‐based Materials. Issue 2 (16th January 2020)

• Record Type: Journal Article
• Authors: Shi, Wenyan; Cang, Hui; Yan, Xiuhua; Xu, Wei; Shao, Rong; Liu, Chuan‐Wen; Chen, Cheng‐Lung
• Is Part Of: ChemistrySelect. Volume 5:Issue 2(2020)
• Page Start: 682
• Page End: 688
• Publication Date: 2020-01-16
• Subjects: CL-20-based PBXs -- MD simulation -- QM calculation -- thermal stability -- mechanical property; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201904085
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: 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. Abstract : The coating process of 2, 4, 6, 8, 10, 12‐hexanitro‐2, 4, 6, 8, 10, 12‐hexaazaisowurtzitane (CL‐20) using acrylate rubber polymer (AR‐71) as binder and dioctyl adipate (DOA) as plasticizer by evaporating solvent from a suspension was simulated. The results indicate AR‐71 improved the thermal stability of CL‐20‐based polymer bonded explosive (PBX). Moreover, the addition of AR‐71 and DOA was helpful to the compatibility and ductility of PBX.