{"title":"Theoretical study of the interfacial force‐field and thermodynamic properties for HMX‐Estane mixture explosives","authors":"Yao Long, Jun Chen","doi":"10.1002/prep.202300265","DOIUrl":null,"url":null,"abstract":"A transferable force‐field of HMX/Estane interface is derived by first‐principles calculation and least square optimization. Based on the force‐field, the plastic bonded explosive consists of HMX and Estane is simulated by molecular dynamics. The polycrystal structure is obtained, and a set of thermodynamic properties are calculated, including the heat capacity, thermal expansion coefficients, bulk modulus, elastic constants and Hugoniot curve. We find that the mixture explosive has higher thermal expansion coefficient than single crystal, because the interface is debonding at high temperature condition.","PeriodicalId":20800,"journal":{"name":"Propellants, Explosives, Pyrotechnics","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Propellants, Explosives, Pyrotechnics","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1002/prep.202300265","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
A transferable force‐field of HMX/Estane interface is derived by first‐principles calculation and least square optimization. Based on the force‐field, the plastic bonded explosive consists of HMX and Estane is simulated by molecular dynamics. The polycrystal structure is obtained, and a set of thermodynamic properties are calculated, including the heat capacity, thermal expansion coefficients, bulk modulus, elastic constants and Hugoniot curve. We find that the mixture explosive has higher thermal expansion coefficient than single crystal, because the interface is debonding at high temperature condition.
期刊介绍：
Propellants, Explosives, Pyrotechnics (PEP) is an international, peer-reviewed journal containing Full Papers, Short Communications, critical Reviews, as well as details of forthcoming meetings and book reviews concerned with the research, development and production in relation to propellants, explosives, and pyrotechnics for all applications. Being the official journal of the International Pyrotechnics Society, PEP is a vital medium and the state-of-the-art forum for the exchange of science and technology in energetic materials. PEP is published 12 times a year.
PEP is devoted to advancing the science, technology and engineering elements in the storage and manipulation of chemical energy, specifically in propellants, explosives and pyrotechnics. Articles should provide scientific context, articulate impact, and be generally applicable to the energetic materials and wider scientific community. PEP is not a defense journal and does not feature the weaponization of materials and related systems or include information that would aid in the development or utilization of improvised explosive systems, e.g., synthesis routes to terrorist explosives.
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