Using maximum likelihood estimation approach to adjust parameters of CARTE thermochemical code.

IF 1.7 4区工程技术 Q3 CHEMISTRY, APPLIED

Propellants, Explosives, Pyrotechnics Pub Date : 2024-03-07 DOI:10.1002/prep.202300316

V. Dubois, X. Bidault, R. Sorin

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.

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使用最大似然估计方法调整 CARTE 热化学代码的参数。

使用热化学代码预测爆炸产物的特性和炸药爆炸建模参数需要使用非常精确的理论状态方程（EoS）。我们分享了热化学代码 CARTE 的更新，该代码可在很大的温度和密度范围内计算引爆产物的热力学性质和化学成分。在本文中，我们以 KLRR 扰动法和 EXP-6 电位为基础，重点研究纯流体的理论 EoS。我们提出了一种最大似然法，通过匹配冲击数据和静态压缩数据的组合来拟合 EXP-6 参数。我们介绍了关于一氧化氮引爆特性的研究结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Propellants, Explosives, Pyrotechnics 工程技术-工程：化工

CiteScore

4.20

自引率

16.70%

发文量

235

审稿时长

2.7 months

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.