2,4-二硝基苯甲醚各种多晶型修饰的热变形张量

IF 3.3 Q2 CHEMISTRY, MULTIDISCIPLINARY
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At atmospheric pressure, the main coefficients of linear (<em>α</em>) and volumetric (<em>β</em>) thermal deformation (expansion) were at 293 K for <em>α</em>-2,4-DNAN with <em>α</em><sub><em>1</em></sub>(293) = 11,516 × 10<sup>−5</sup> K<sup>−1</sup>, <em>α</em><sub>2</sub>(293) = −0,120 × 10<sup>−5</sup> K<sup>−1</sup>, <em>α</em><sub><em>3</em></sub>(293) = 5,098 × 10<sup>−5</sup> K<sup>−1</sup>, <em>β</em>(293) = 16,333 × 10<sup>−5</sup> K<sup>−1</sup>; at 293 K for <em>β</em>-2,4-DNAN with <em>α</em><sub><em>1</em></sub>(293) = 13,217 × 10<sup>−5</sup> K<sup>−1</sup>, <em>α</em><sub><em>2</em></sub>(293) = 0,494 × 10<sup>−5</sup> K<sup>−1</sup>, <em>α</em><sub>3</sub>(293) = −8,6504 × 10<sup>−5</sup> K<sup>−1</sup>, <em>β</em>(293) = 6,8191 × 10<sup>−5</sup> K<sup>−1</sup>; at 260 K for <em>β′</em>-2,4-DNAN with <em>α</em><sub><em>1</em></sub>(260) = 25,214 × 10<sup>−5</sup> K<sup>−1</sup>, <em>α</em><sub><em>2</em></sub>(260) = −5,823 × 10<sup>−5</sup> K<sup>−1</sup>, <em>α</em><sub><em>3</em></sub>(260) = 7,741 × 10<sup>−5</sup> K<sup>−1</sup>, <em>β</em>(260) = 27,112 × 10<sup>−5</sup> K<sup>−1</sup>.</div></div>","PeriodicalId":34595,"journal":{"name":"Energetic Materials Frontiers","volume":"5 3","pages":"Pages 257-266"},"PeriodicalIF":3.3000,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Tensors of thermal deformation for various polymorphic modifications of 2,4-dinitroanisole\",\"authors\":\"\",\"doi\":\"10.1016/j.enmf.2024.02.002\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The anisotropic characteristics of thermal deformation of ultrapure 2,4-dinitroanisole (2,4-DNAN) crystals were determined by the methods of powder thermorentgenography of the internal standard. 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引用次数: 0

摘要

超纯 2,4-dinitroanisole (2,4DNAN) 晶体热变形的各向异性特征是通过内标粉末热成像仪方法测定的。结构变化点以 10 K 为增量,在 2 K 和 1 K 的熔化区域进行记录。粉末 X 射线衍射数据的计算是通过全剖面分析方法进行的,算法中集成了分子结构的量子建模循环。保利法、勒贝尔法(WPPD)、里特维尔德法(WPPF)和 WPPM 法被用作全剖面分析的参考方法。确定了热变形张量 α 和 β-2,4-DNAN 的主要晶体学轴线和特征面。在大气压力下,α-2,4-DNAN 的主要线性(α)和体积(β)热变形(膨胀)系数在 293 K 时为 α1(293) = 11,516 × 10-5 K-1,α2(293) = -0,120 × 10-5 K-1,α3(293) = 5,098 × 10-5 K-1,β(293) = 16,333 × 10-5 K-1;293 K 时,β-2,4-DNAN 的 α1(293) = 13,217 × 10-5 K-1,α2(293) = 0,494 × 10-5 K-1,α3(293) = -8,6504 × 10-5 K-1,β(293) = 6,8191 × 10-5 K-1;α1(260) = 25,214 × 10-5 K-1,α2(260) = -5,823 × 10-5 K-1,α3(260) = 7,741 × 10-5 K-1,β(260) = 27,112 × 10-5 K-1。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Tensors of thermal deformation for various polymorphic modifications of 2,4-dinitroanisole

Tensors of thermal deformation for various polymorphic modifications of 2,4-dinitroanisole

Tensors of thermal deformation for various polymorphic modifications of 2,4-dinitroanisole
The anisotropic characteristics of thermal deformation of ultrapure 2,4-dinitroanisole (2,4-DNAN) crystals were determined by the methods of powder thermorentgenography of the internal standard. The points of structural changes are registered in increments of 10 K, and in the melting region of 2 and 1 K. Calculations of powder X-ray diffraction data are performed by methods of full-profile analysis with a cycle of quantum modeling of the structure of molecules integrated into the algorithm. The Pauli, Le Bail (WPPD), Rietveld (WPPF) and WPPM methods were used as reference methods for full-profile analysis. The main crystallographic axes and characteristic surfaces of the thermal deformation tensor α and β-2,4-DNAN are determined. At atmospheric pressure, the main coefficients of linear (α) and volumetric (β) thermal deformation (expansion) were at 293 K for α-2,4-DNAN with α1(293) = 11,516 × 10−5 K−1, α2(293) = −0,120 × 10−5 K−1, α3(293) = 5,098 × 10−5 K−1, β(293) = 16,333 × 10−5 K−1; at 293 K for β-2,4-DNAN with α1(293) = 13,217 × 10−5 K−1, α2(293) = 0,494 × 10−5 K−1, α3(293) = −8,6504 × 10−5 K−1, β(293) = 6,8191 × 10−5 K−1; at 260 K for β′-2,4-DNAN with α1(260) = 25,214 × 10−5 K−1, α2(260) = −5,823 × 10−5 K−1, α3(260) = 7,741 × 10−5 K−1, β(260) = 27,112 × 10−5 K−1.
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来源期刊
Energetic Materials Frontiers
Energetic Materials Frontiers Materials Science-Materials Science (miscellaneous)
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6.90
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