Abstract

Laxmi Kumari¹, Ajaz Hussain², Harshit Agarwal³, Abhishek Mishra³, Ratindra Gautam⁴, Rahul Singh⁵, Yashveer Gautam⁶, Monal Singh⁶, Leena Sinha³, Onkar Prasad³ and Manisha Gupta^3*

DOI : http://dx.doi.org//10.13005/ojc/400209

For the binary mixture of water and N, N-dimethylacetamide (DMA), observations have been done of the ultrasonic velocity (u), density (ρ), viscosity (η) and refractive index (n) in excess of the whole composition range at various temperature. Deviation in ultrasonic velocity (Δu), excess intermolecular free length (LfE), excess acoustic impedance (ZE), excess molar volume (VmE), deviation in molar refraction (ΔRm), deviation in viscosity (Δη) and excess Gibbs' free energy of activation for viscous flow (ΔG*E) were used to investigate the intermolecular interactions present in the mixture. Derived parameters such as isoentropic compressibility (Ks), the specific heat ratio (γ), and the effective Debye temperature (ϴD) at varying concentrations of DMA have also been computed using experimental data. Various semi-empirical mixing rules have also been applied to the binary mixture. Density functional theory is utilised to optimise the geometry of DMA, DMA with water, and calculation of H-bonded intermolecular interactions.

Density functional theory; Derived parameters; Intermolecular interaction; Semi-empirical mixing rules

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