Showing papers by "V. R. K. Murthy published in 2017"
TL;DR: From the minimum energy based geometry optimization, dipole moments of individual monomers of propylene glycol and ethanol and their binary system have been evaluated theoretically at gaseous state as well as alcoholic medium by using PCM and IEFPCM solvation models from the Hatree-Fock and Density Functional Theory methods.
20 citations
Journal Article•
TL;DR: In this article, the average relaxation times have been calculated by the Cole-Davidson and Cole-Cole relaxation models for propylene glycol, acetonitrile and their binary mixtures between 303 K-323 K.
Abstract: Dielectric relaxation spectra in the frequency range 0.02 < ν/GHz < 20 have been collected for propylene glycol (PG), acetonitrile (AN) and their binary mixtures between 303 K-323 K. The average relaxation times have been calculated by the Cole-Davidson and Cole-Cole relaxation models. The experimental determined values of static dielectric permittivity (e 0 ), relaxation time (τ), excess permittivity (e E ) and excess inverse relaxation time (1/τ) E show smooth temperature dependence. The larger relaxation time values of propylene glycol when compared to acetonitrile are due to the co-operative process of multimers with O-H-O linkage and also the steric hindrance behavior phenomena. The activation entropy (Δ S* ), activation enthalpy (Δ H* ), Kirkwood correlation factor ( g f ), Helmholtz energy (Δ F E ) parameters have also been determined for propylene glycol and acetonitrile and the results have been correlated.
7 citations