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Thermoacoustic and DFT Analysis of N , N -Dimethylacetamide (DMA) with 1-Propanol and Methanol at 293.15, 303.15, and 313.15 K
Brazilian Journal of Physics ( IF 1.6 ) Pub Date : 2021-04-13 , DOI: 10.1007/s13538-021-00897-5
Harshit Agarwal , Laxmi Kumari , Leena Sinha , Onkar Prasad , Manisha Gupta

In the present communication, we report molecular interaction studies in binary systems of N,N-dimethylacetamide (DMA) with 1-propanol and methanol. The density (ρm) and ultrasonic velocity (um) have been measured experimentally for binary solutions of DMA with 1-propanol and methanol at varying concentrations and temperatures. The intermolecular interactions present in the mixtures have been investigated through deviation in ultrasonic velocity (Δu), excess acoustic impedance (ZE), and excess intermolecular free length (LfE). Various semi-empirical mixing rules and theories were proposed by Nomoto, Vandeal, Junjie, collision factor theory (CFT), and Flory’s statistical theory (FST) to estimate the ultrasonic velocity of liquid mixtures. Hankinson-Brobst-Thomson (HBT) and Rackett density models have been used to compare the experimental and theoretically calculated density values. The experimental data are in good agreement with the calculated data as obtained by the DFT (B3LYP and CAM-B3LYP) method.



中文翻译:

在293.15、303.15和313.15 K下用1-丙醇和甲醇对N,N-二甲基乙酰胺(DMA)进行热声和DFT分析

在本通讯中,我们报告了NN-二甲基乙酰胺(DMA)与1-丙醇和甲醇的二元体系中的分子相互作用研究。密度(ρ)和超声波速度(Ú)已被实验测定在不同浓度和温度DMA用1-丙醇和甲醇的二元的解决方案。混合物中存在的分子间相互作用已通过超声波速度(Δu),过量声阻抗(Z E)和过量分子间自由长度(L f E)的偏差进行了研究。)。Nomoto,Vandeal,Junjie,碰撞因子理论(CFT)和Flory统计理论(FST)提出了各种半经验混合规则和理论来估计液体混合物的超声速度。Hankinson-Brobst-Thomson(HBT)和Rackett密度模型已用于比较实验值和理论计算的密度值。实验数据与通过DFT(B3LYP和CAM-B3LYP)方法获得的计算数据非常吻合。

更新日期:2021-04-13
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