离子液体辅助镓（III）萃取的 UNIQUAC-ext-PDH* 框架

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-03-29 DOI:10.1007/s10953-024-01365-9

Aradhana V. Thombre, Debashis Kundu

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引用次数: 0

摘要

离子液体（IL）辅助液液萃取（LLE）已成为从电子废弃物中提取镓（Ga(III)）的重要途径。液液萃取的计算研究引用了带有扩展 Pitzer-Debye-Hückel (PDH*) 框架的 UNIQUAC 模型，以适应由于离子存在而产生的长程相互作用。该模型结合了量子化学计算和全局优化技术来估算模型参数。在这里，鏻基和铵基 IL 具有 26 条连接线，用于单独萃取 Ga(III)，14 条连接线用于共同萃取。单独萃取 Ga（III）的偏差在 0.5 至 0.8%之间，而共同萃取的偏差在 0.85 至 1.5%之间，因此凸显了估算的准确性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

UNIQUAC-ext-PDH* Framework for the Ionic Liquid Assisted Extraction of Gallium (III)

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UNIQUAC-ext-PDH* Framework for the Ionic Liquid Assisted Extraction of Gallium (III)

Ionic liquid (IL) assisted liquid–liquid-extraction (LLE) has been emerged as fascinating pathway to extract gallium (Ga(III)) from electronic waste. The computational investigation of LLE invokes the UNIQUAC model with extended Pitzer–Debye–Hückel (PDH*) framework to accommodate long range interactions due to the presence of ions. The combination of quantum chemical calculation and global optimization technique have been incorporated to estimate the model parameters. Herein, phosphonium and ammonium-based ILs having 26 tie-lines are used for sole Ga(III) extraction and 14 tie-lines for co-extraction. The sole Ga(III) extraction exhibits deviation between 0.5 and 0.8%, and co-extraction ranges from 0.85 to 1.5% and thus highlights the goodness of estimation.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.