异丙醇-二氯甲烷缔合行为的实验与理论研究  

An Experiment and Theoretical Study of the Associative Behavior in the Mixture of Isopropanol and Dichloromethane

作　　者：黄荣谊 齐轩 王丹丹 HUANG Rongyi;QI Xuan;WANG Dandan(College of Chemistry and Chemical Engineering,Anqing Normal University,Anqing 246133,China)

机构地区：[1]安庆师范大学化学化工学院,安徽安庆246133

出　　处：《安庆师范大学学报（自然科学版）》2022年第2期71-77,共7页Journal of Anqing Normal University(Natural Science Edition)

基　　金：安徽省高校自然科学研究项目(KJ2017A347)。

摘　　要：通过实验和理论方法研究了异丙醇(IPA)和二氯甲烷(DCM)二元混合物的分子间缔合行为和玻璃化行为。常压下测定了IPA与DCM二元混合物在293.15 K和298.15 K下的密度,并计算了其超额摩尔体积。研究发现,计算的超额摩尔体积在两个温度下均呈不对称的S形曲线特征,其归因于分子间的堆积效应以及自缔合和交叉缔合竞争效应。同时,结合红外光谱技术和密度泛函理论方法对该二元混合物的分子间缔合行为作了深入探讨。此外,研究了该二元混合物在摩尔分数为0.85和0.25时的介电行为和玻璃化转变温度。实验和理论计算结果表明,该二元混合物中分子间缔合行为与混合物组成密切相关,而且其组成对混合物结构和性质具有重要影响。In this paper,the molecular associative behavior and glass transition of the binary mixtures of isopropanol(IPA)and dichloromethane(DCM)have been explored by an experiment and theoretical method.The densities of binary mixture of IPA and DCM were measured at 293.15 and 298.15 K and at atmospheric pressure,and its excess molar volume was also obtained.The excess molar volumes present an asymmetrical sigmoidal sign at each temperature,which can be due to the packing effects and the competition effect between intermolecular cross-and self-associated interactions.Meanwhile,the intermolecular associative behavior in the mixture studied have been further investigated via a combined with infrared spectroscopy and density functional theoretical(DFT)method.Moreover,the electric behavior and glass transition temperature of the binary mixture studied have been also obtained at the molar fraction of 0.85 and 0.25.The results of experimental and theoretical calculations show the composition-dependent association behavior in the binary mixture studied,and the composition the binary mixture studied has an important effect on their structure and properties.

关 键 词：二元混合物 超额摩尔体积 密度泛函理论 玻璃化转变 

分 类 号：O645.16[理学—物理化学]