The solid–liquid equilibrium behavior of ε-CL-20 in 10 pure solvents and its molecular mechanism

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science Pub Date : 2024-11-10 DOI:10.1016/j.ces.2024.120924

Hui Wang , Hongtu Zhao , Wenbo Wu , Shifan Xu , Na Wang , Ting Wang , Xin Huang , Lina Zhou , Ying Bao , Hongxun Hao

{"title":"The solid–liquid equilibrium behavior of ε-CL-20 in 10 pure solvents and its molecular mechanism","authors":"Hui Wang , Hongtu Zhao , Wenbo Wu , Shifan Xu , Na Wang , Ting Wang , Xin Huang , Lina Zhou , Ying Bao , Hongxun Hao","doi":"10.1016/j.ces.2024.120924","DOIUrl":null,"url":null,"abstract":"<div><div>The solubility performance of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane has been investigated by the combination of experimental measurement, solvent parameter analysis, and molecular simulation methods. The solubility in 10 pure solvents at 293.15 K to 343.15 K was determined. It was found that the solubility in nine solvents increased with temperature, except for isoamyl propionate. However, it has the largest solubility in isoamyl propionate (4.36 × 10<sup>−2</sup> ∼ 5.39 × 10<sup>−2</sup>). Additionally, a correlation analysis was performed using four equations, which showed that the NRTL equation provided the best fit (overall average relative deviation = 3.74 %, overall coefficient of determination = 0.991). Moreover, the solvent effect was analyzed by Hansen solubility parameters, predicting good solubility in solvents with <em>R</em><sub>a(V)</sub> ≤ 12.47 MPa<sup>0.5</sup> or Δ<em>δ</em><sub>t</sub> ≤ 7.77 MPa<sup>0.5</sup>, indicating weak polarity of solvent and weak solvent–solvent intermolecular hydrogen bonds enhance dissolution. Furthermore, molecular electrostatic potential surface and radial distribution function analyses provided that weak hydrogen bonding C-H···O promotes dissolution.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"302 ","pages":"Article 120924"},"PeriodicalIF":4.1000,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Engineering Science","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009250924012247","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}

引用次数: 0

Abstract

The solubility performance of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane has been investigated by the combination of experimental measurement, solvent parameter analysis, and molecular simulation methods. The solubility in 10 pure solvents at 293.15 K to 343.15 K was determined. It was found that the solubility in nine solvents increased with temperature, except for isoamyl propionate. However, it has the largest solubility in isoamyl propionate (4.36 × 10⁻² ∼ 5.39 × 10⁻²). Additionally, a correlation analysis was performed using four equations, which showed that the NRTL equation provided the best fit (overall average relative deviation = 3.74 %, overall coefficient of determination = 0.991). Moreover, the solvent effect was analyzed by Hansen solubility parameters, predicting good solubility in solvents with R_a(V) ≤ 12.47 MPa^0.5 or Δδ_t ≤ 7.77 MPa^0.5, indicating weak polarity of solvent and weak solvent–solvent intermolecular hydrogen bonds enhance dissolution. Furthermore, molecular electrostatic potential surface and radial distribution function analyses provided that weak hydrogen bonding C-H···O promotes dissolution.

查看原文本刊更多论文

ε-CL-20在10种纯溶剂中的固液平衡行为及其分子机理

结合实验测量、溶剂参数分析和分子模拟方法，研究了2,4,6,8,10,12-己硝基-2,4,6,8,10,12-六氮唑乌齐坦的溶解性能。测定了在 293.15 K 至 343.15 K 温度范围内 10 种纯溶剂中的溶解度。结果发现，除丙酸异戊酯外，其他九种溶剂的溶解度均随温度升高而增加。不过，它在丙酸异戊酯中的溶解度最大（4.36 × 10-2 ∼ 5.39 × 10-2）。此外，还使用四个方程进行了相关性分析，结果表明 NRTL 方程的拟合效果最好（总平均相对偏差 = 3.74 %，总确定系数 = 0.991）。此外，还利用汉森溶解度参数分析了溶剂效应，结果表明在 Ra(V) ≤ 12.47 MPa0.5 或 Δδt ≤ 7.77 MPa0.5 的溶剂中溶解度良好，这表明溶剂的极性较弱，溶剂与溶剂之间的分子氢键较弱，从而提高了溶解度。此外，分子静电位面和径向分布函数分析表明，弱氢键 C-H-O 促进溶解

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Chemical Engineering Science 工程技术-工程：化工

CiteScore

7.50

自引率

8.50%

发文量

1025

审稿时长

50 days

期刊介绍： Chemical engineering enables the transformation of natural resources and energy into useful products for society. It draws on and applies natural sciences, mathematics and economics, and has developed fundamental engineering science that underpins the discipline. Chemical Engineering Science (CES) has been publishing papers on the fundamentals of chemical engineering since 1951. CES is the platform where the most significant advances in the discipline have ever since been published. Chemical Engineering Science has accompanied and sustained chemical engineering through its development into the vibrant and broad scientific discipline it is today.