{"title":"Using maximum likelihood estimation approach to adjust parameters of CARTE thermochemical code.","authors":"V. Dubois, X. Bidault, R. Sorin","doi":"10.1002/prep.202300316","DOIUrl":null,"url":null,"abstract":"Using thermochemical codes to predict the properties of detonation products and the parameters for detonation modeling of explosives requires the use of very precise theoretical equations of state (EoS). We share the updates to the thermochemical code CARTE, which allows the calculation of thermodynamic properties and chemical compositions of detonation products over a wide range of temperatures and densities. In this paper, we focus on the theoretical EoS of pure fluids, based on the KLRR perturbation method and EXP‐6 potentials. We propose a maximum likelihood approach to fit the EXP‐6 parameters by matching a combination of shock data and static compression data. We present the results obtained on the detonation properties on nitric oxide.","PeriodicalId":20800,"journal":{"name":"Propellants, Explosives, Pyrotechnics","volume":null,"pages":null},"PeriodicalIF":1.7000,"publicationDate":"2024-03-07","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.202300316","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
Using thermochemical codes to predict the properties of detonation products and the parameters for detonation modeling of explosives requires the use of very precise theoretical equations of state (EoS). We share the updates to the thermochemical code CARTE, which allows the calculation of thermodynamic properties and chemical compositions of detonation products over a wide range of temperatures and densities. In this paper, we focus on the theoretical EoS of pure fluids, based on the KLRR perturbation method and EXP‐6 potentials. We propose a maximum likelihood approach to fit the EXP‐6 parameters by matching a combination of shock data and static compression data. We present the results obtained on the detonation properties on nitric oxide.
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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