Transition from molecular- to nano-scale segregation in a deep eutectic solvent - water mixture

被引：24
作者：
Busato, Matteo [1 ]
Di Lisio, Valerio [1 ]
Del Giudice, Alessandra [1 ]
Tomai, Pierpaolo [1 ]
Migliorati, Valentina [1 ]
Galantini, Luciano [1 ]
Gentili, Alessandra [1 ]
Martinelli, Andrea [1 ]
D'Angelo, Paola [1 ]
机构：
[1] Univ Roma La Sapienza, Dept Chem, Ple A Moro 5, I-00185 Rome, Italy
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 331卷
关键词：
Deep eutectic solvents; FTIR spectroscopy; Low-transition temperature mixtures; Microemulsions; Molecular dynamics; X-ray diffraction; SMALL-ANGLE SCATTERING; PARTICLE MESH EWALD; CHOLINE CHLORIDE; IONIC LIQUIDS; FORCE-FIELD; DYNAMICS; TEMPERATURE; NANOSTRUCTURE; MICELLES; BEHAVIOR;
D O I：
10.1016/j.molliq.2021.115747
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The changes upon water addition in the nanostructure of a deep eutectic solvent (DES) formed by choline chloride (ChCl) and sesamol in 1: 3 ratio have been studied by means of small- and wide-angle X-ray scattering (SWAXS), ATR-FTIR spectroscopy and molecular dynamics (MD) simulations. SWAXS data show that small inhomogeneities in the sub-nanometer scale are formed for water/DES molar ratios (W) up to 6, while after this threshold segregation to higher scale occurs up to the formation of nanoscale structures with size of about 70 angstrom. This behavior is different from that obtained for 1:2 ChCl:urea (reline) mixtures with water. 2D-correlation spectroscopy plots between SWAXS and FTIR spectra evidence that this pseudo-phase separation can be ascribed to the formation of nanometric water aggregates inside the DES for high W values. MD simulations show that, for high water concentration, water segregation from sesamol occurs by confining most of ChCl in the aqueous region. (C) 2021 Elsevier B.V. All rights reserved.
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页数：9
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