How does the cation nature affect the DES structure?

被引：0
|
作者：
Migliorati, Valentina [1 ]
D'Angelo, Paola [1 ]
机构：
[1] Univ Roma La Sapienza, Dipartimento Chim, P A Moro 5, I-00185 Rome, Italy
来源：
CHEMICAL PHYSICS LETTERS | 2025年 / 858卷
关键词：
Deep eutectic solvents; Reline; Benzyl(2-hydroxyethyl)dimethylammonium; chloride urea; Benzyltrimethylammonium chloride urea; Molecular dynamics; Melting points hydrogen bonds; DEEP-EUTECTIC SOLVENTS; MOLECULAR-FORCE FIELD; HYDRATION STRUCTURE; CHOLINE CHLORIDE; MIXTURES; RELINE; WATER; COORDINATION; COUNTERIONS; TEMPERATURE;
D O I：
10.1016/j.cplett.2024.141731
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 structural properties of three deep eutectic solvents (DESs), namely a 1:2 mixture of urea and choline (Ch) chloride and two analogous DESs containing different cations in place of choline, namely benzyl(2hydroxyethyl)dimethylammonium (BeH) and benzyltrimethylammonium (Be), were studied by means of Molecular Dynamics simulations. The presence or not of a hydroxyl group on the organic cation, as well as of a bulky substituent such as the benzyl one, was found to strongly affect the DES hydrogen bond network, giving rise to different three dimensional arrangements of all the species present in the systems.
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页数：7
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