Insights on Betaine plus Lactic Acid Deep Eutectic Solvent

被引：31

作者：

Gutierrez, Alberto ^{[2
]}

Alcalde, Rafael ^{[2
]}

Atilhan, Mert ^{[1
]}

Aparicio, Santiago ^{[2
]}

机构：

[1] Western Michigan Univ, Dept Chem & Paper Engn, Kalamazoo, MI 49008 USA

[2] Univ Burgos, Dept Chem, Burgos 09001, Spain

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2020年 / 59卷 / 25期

关键词：

IONIC LIQUIDS; CHOLINE-CHLORIDE; MOLECULAR-DYNAMICS; CATALYTIC-SYSTEM; LEVULINIC ACID; CO2; CAPTURE; ENERGY; TEMPERATURE; EXTRACTION; MIXTURES;

D O I：

10.1021/acs.iecr.0c00762

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The properties of the betaine + lactic acid deep eutectic solvent were studied using combined experimental and computational methods. The effects of betaine + lactic acid mole ratio, water content, and temperature on the properties of the fluids and microscopic structuring were analyzed in this work. Computational studies using quantum chemistry and classical molecular dynamics simulations allowed an analysis of the characteristics of intermolecular forces, particularly for hydrogen bonding, molecular arrangements in the liquid phases, and their role on fluid's properties. The considered deep eutectic properties can be fine-tuned through variations in the mole ratios and water content, thus increasing the suitability of this fluid for industrial applications.

引用

页码：11880 / 11892

页数：13

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