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协同溶剂化作为局部混合的增强作用。

Synergistic Solvation as the Enhancement of Local Mixing.

作者信息

Shimizu Seishi, Matubayasi Nobuyuki

机构信息

York Structural Biology Laboratory, Department of Chemistry, University of York, Heslington, York YO10 5DD, United Kingdom.

Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.

出版信息

J Phys Chem B. 2024 Jun 13;128(23):5713-5726. doi: 10.1021/acs.jpcb.4c01582. Epub 2024 Jun 3.

Abstract

Mixing two solvents can sometimes make a much better solvent than expected from their weighted mean. This phenomenon, called synergistic solvation, has commonly been explained via the Hildebrand and Hansen solubility parameters, yet their inability in other solubilization phenomena, most notably hydrotropy, necessitates an alternative route to elucidating solubilization. While, recently, the universal theory of solubilization was founded on the statistical thermodynamic fluctuation theory (as a generalization of the Kirkwood-Buff theory), its demand for experimental data processing has been a hindrance for its wider application. This can be overcome by the solubility isotherm theory, which is founded on the fluctuation theory yet reduces experimental data processing significantly to the level of isotherm analysis in sorption. The isotherm analysis identifies the driving force of synergistic solvation as the enhancement of solvent mixing around the solute, opposite in behavior to hydrotropy (characterized by the enhancement of demixing or self-association around the solute). Thus, the fluctuation theory, including its solubility isotherms, provides a universal language for solubilization across the historic subcategorization of solubilizers, for which different (and often contradictory) mechanistic models have been proposed.

摘要

将两种溶剂混合有时会得到一种比根据它们的加权平均值预期更好的溶剂。这种现象称为协同溶剂化,通常通过希尔德布兰德和汉森溶解度参数来解释,然而它们在其他增溶现象(最显著的是助溶作用)中无能为力,这就需要一种替代途径来阐明增溶作用。虽然最近增溶作用的通用理论是基于统计热力学涨落理论(作为柯克伍德-布夫理论的推广)建立的,但其对实验数据处理的要求一直是其更广泛应用的障碍。这可以通过溶解度等温线理论来克服,该理论基于涨落理论,但将实验数据处理显著简化到吸附等温线分析的水平。等温线分析确定协同溶剂化的驱动力是溶质周围溶剂混合的增强,其行为与助溶作用相反(助溶作用的特征是溶质周围的分层或自缔合增强)。因此,涨落理论,包括其溶解度等温线,为跨越增溶剂的历史分类的增溶作用提供了一种通用语言,针对这些增溶作用已经提出了不同的(且往往相互矛盾的)机理模型。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a5dd/11182234/2e7a3e183e53/jp4c01582_0001.jpg

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