基于胆碱氯化物的多元醇深共晶溶剂的理化性质：实验和理论研究,ACS Sustainable Chemistry & Engineering

当前位置： X-MOL 学术 › ACS Sustain. Chem. Eng. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

基于胆碱氯化物的多元醇深共晶溶剂的理化性质：实验和理论研究
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2020-12-10 , DOI: 10.1021/acssuschemeng.0c08288
Krzysztof Biernacki _{1,

2} , Hiléia K. S. Souza ₁ , Cláudio M. R. Almeida ₁ , Alexandre L. Magalhães ₂ , Maria Pilar Gonçalves ₁

Affiliation

在绿色化学的框架内，溶剂占据着战略地位。为了成为绿色介质，溶剂应满足一些重要标准，例如可用性，无毒性，生物降解性，可回收性，易燃性和低价等。深共熔溶剂（DES）是可以满足这些条件的溶剂。在这项工作中，我们对DESs（III类）进行了实验和计算研究，DES是木糖醇和山梨糖醇与氯化胆碱的低共熔混合物。将提到的DES与常用的糖醇DES（乙二醇和甘油）进行比较。此外，选择这些溶剂的关键因素是它们的凝固点低于293.15 K，因此它们在室温下均为液体。随着人们对该领域的兴趣日益浓厚，迫切需要在分子水平上深入理解这些溶剂的形成和功能。此外，理论和实验研究的互补性对进一步设计新颖的DES有帮助。因此，在这项工作中，我们报告了提及的DES的物理化学性质，包括密度，粘度，电导率，摩尔体积，折射率，摩尔折射和自由摩尔体积，温度范围为293.15至353.15K。被拟合到具有非常令人满意的相关系数的合适的线性或多项式方程（R ²）。此外，已经使用密度泛函理论（DFT）方法和分子动力学（MD）模拟来在分子水平上探测DES。分子动力学模拟证实，山梨醇，木糖醇和氯化胆碱之间的氢键在观察到的这些DES的性质中起着基本作用。

"点击查看英文标题和摘要"

Physicochemical Properties of Choline Chloride-Based Deep Eutectic Solvents with Polyols: An Experimental and Theoretical Investigation

Within the framework of green chemistry, solvents occupy a strategic place. To be qualified as a green medium, solvents should meet a few important standards such as availability, nontoxicity, biodegradability, recyclability, flammability, and low price among others. Deep eutectic solvents (DESs) are the type of solvents that can meet these conditions. In this work, we performed experimental and computational studies on the DESs, type III group, which are mixtures of xylitol and sorbitol with choline chloride at eutectic composition. The mentioned DESs were compared with commonly used DESs of sugar alcohols: ethylene glycol and glycerol. Moreover, the key factor for choosing these solvents is that their freezing points are below 293.15 K, and so, they are all liquids at room temperature. With the growing interest in this field, there is an urgent need for a deep understanding on the formation and functioning of these solvents at the molecular level. Besides, complementarity of theoretical and experimental studies can be helpful in further designing novel DESs. Thus, in this work, we report the physicochemical properties of the mentioned DESs, which include density, viscosity, electrical conductivity, molar volume, refractive index, molar refraction, and free molar volume in temperatures ranging from 293.15 to 353.15 K. The reported properties were fitted to appropriate linear or polynomial equations with very satisfactory correlation coefficients (R²). Moreover, the density functional theory (DFT) method and molecular dynamics (MD) simulations have been used to probe DESs at the molecular level. Molecular dynamic simulations confirmed that hydrogen bonds between sorbitol, xylitol, and choline chloride play a fundamental role in the observed properties of these DESs.

更新日期：2020-12-21

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南