论文标题
含水深的共晶溶剂的结构，组织和异质性
Structure, Organization and Heterogeneity of Water-Containing Deep Eutectic Solvents
论文作者
论文摘要
从2D IR（c-N $^ - $ antions作为记者的C-N拉伸振动）和THZ光谱学研究了具有不同水含量的深层混合物（KSCN/乙酰胺）的光谱和结构动力学。分子动力学模拟正确地描述了两种光谱特征的非平凡依赖性，具体取决于水含量。对于2D IR光谱，MD模拟将高水含量的交叉松弛率急剧增加与堆积的SCN $^ - $阴离子的平行对齐。相反，随着水含量的增加，THZ吸收的非线性增加主要归因于较大的水簇的形成。结果表明，结构敏感光谱和分子动力学模拟的结合提供了分子水平的见解，可以通过调节其组成来对这种混合物的异质性出现。
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SCN$^-$ anions as the reporter) and THz spectroscopy. Molecular dynamics simulations correctly describe the non-trivial dependence of both spectroscopic signatures depending on water content. For the 2D IR spectra, the MD simulations relate the steep increase in the cross relaxation rate at high water content to parallel alignment of packed SCN$^-$ anions. Conversely, the non-linear increase of the THz absorption with increasing water content is mainly attributed to the formation of larger water clusters. The results demonstrate that a combination of structure sensitive spectroscopies and molecular dynamics simulations provides molecular-level insights into emergence of heterogeneity of such mixtures by modulating their composition.
