Micro-scale crystallization thermodynamics study of typical energetic compounds integrating optofluidics and machine learning

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science Pub Date : 2024-06-28 DOI:10.1016/j.ces.2024.120443

Xingyi Zhou , Li Liu , Yipeng Fei , Jinbo Liu , Jueyong Ning , Haoxuan Xia , Peng Zhu , Ruiqi Shen

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Abstract

With the aim of investigating the changing law of crystallization driving force of typical energetic compounds under micro-scale crystallization conditions, a thermodynamic parameter determination method based on optofluidics was proposed. Aimed at nitro, nitramine and nitrate explosives in energetic compounds, hexanitrostilbene (HNS), cyclotetramethylene tetranitramine (HMX) and pentaerythritol tetranitrate (PETN) were selected as representatives, the solubility of the three kinds of energetic compounds in their respective commonly used solvents (HNS: in DMF, DMSO, NMP; HMX: in DMF, DMSO, CYC; PETN: in DMF, DMSO, EAc) at different temperatures were determined. Furthermore, microfluidics and machine learning were combined, the solubility data of the explosives were processed using BP neural network. Moreover, the metastable zone widths of HNS, HMX and PETN in each solvent were determined using on-line Raman technique. Additionally, crystalline thermodynamic parameters such as solid–liquid interfacial tension, crystal surface entropy factor, enthalpy of dissolution and etc. were calculated for each system.

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结合光流体技术和机器学习的典型高能化合物微尺度结晶热力学研究

为了研究典型高能化合物在微尺度结晶条件下结晶驱动力的变化规律，提出了一种基于光流体技术的热力学参数测定方法。针对高能化合物中的硝基、硝胺和硝酸盐炸药，选取己二稀（HNS）、环四亚甲基四硝胺（HMX）和季戊四醇四硝酸酯（PETN）为代表，测定了三种高能化合物在各自常用溶剂中的溶解度（HNS：在 DMF、DMSO、NMP 中；HMX：在 DMF、DMSO、CYC 中；PETN：在 DMF、DMSO、EAc 中）在不同温度下的溶解度。此外，还将微流控技术与机器学习相结合，利用 BP 神经网络处理了炸药的溶解度数据。此外，还利用在线拉曼技术测定了 HNS、HMX 和 PETN 在每种溶剂中的蜕变区宽度。此外，还计算了每个体系的晶体热力学参数，如固液界面张力、晶体表面熵因子、溶解焓等。

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

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.

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