四川大学学报（自然科学版）2025，Vol.62Issue(2)：480-485,6.DOI:10.19907/j.0490-6756.240246
含水量对胆碱基低共熔溶剂的微观结构、密度及黏度影响的分子动力学研究
Molecular dynamics simulation of the effect of water addition on the micro-scale structure and density and viscosity of deep eutectic solutions
摘要
Abstract
Deep eutectic solution(DES)is a kind of ionic liquid-like green solvent,has the advantages of be-ing eco-friendly and low vapor pressure,strong thermal stable and simple preparation.However,the high vis-cosity restricts its industrial application,and DES is strongly hygroscopic,so it is important to investigate how the presence of a small amount of water in the system affects its viscosity.In this study,the density and viscosity values of three DES hydrates,including choline chloride with ethylene glycol,glycerol and urea were simulated by using molecular dynamic simulation under GAFF force field in the temperature range from 293.15 K to 353.15 K,respectively.The effect of water content on the microstructure and macroscopic prop-erties of DES was also analyzed using the number of hydrogen bonds and radial distribution function.The re-sults showed that the presence of water disrupted the hydrogen bonds formed between the choline-based cat-ion(CHO+)and the anion(Cl-),the anion(Cl-)and the hydrogen bond donor(HBD),and the hydrogen bond donor within the DES.Then the water molecules can form new weak hydrogen bonds with CHO+,Cl-,and HBD,which can lead to a reduction in viscosity.When the water content is around 8 wt%,10 wt%and 10 wt%,the above three hydrates can still maintain the hydrogen bonding system centered on DES,and at the same time,the viscosity is reduced by 58.3%,73.78%and 89.41%.Therefore,a small amount of water can be added to adjust the physical properties of DES,thus expanding its industrial applications.关键词
低共熔溶剂/密度/黏度/氢键/分子动力学模拟Key words
Deep eutectic solvents/Density/Viscosity/Hydrogen bond/Molecular dynamic simulation分类
数理科学引用本文复制引用
田琳,聂文洁,王剑飞,武广剑,赵贯甲..含水量对胆碱基低共熔溶剂的微观结构、密度及黏度影响的分子动力学研究[J].四川大学学报（自然科学版）,2025,62(2):480-485,6.基金项目
国家自然科学基金(51976132) （51976132）
