Dielectric spectroscopy and molecular dynamic simulation study of binary mixtures of benzaldehyde and methanol at 303.15 K

Abstract

The complex permittivity spectra in the frequency range of 20 Hz to 2 MHz for benzaldehyde (BZ), methanol (MeOH) and their binary mixtures at 303.15 K temperature are investigated. To understand the molecular behavior and relaxation processes under varied condition of concentrations of BZ in MeOH, various formalisms namely complex impedance and complex ac conductivity derived from complex permittivity spectra have been investigated and linked. Excess static permittivity and Kirkwood correlation factor have been used to comprehend the H-bond dynamics, and are correlated to MD Simulation. The electronic polarizability and molar volume were determined with the help of density and refractive index of the mixtures. The molecular interaction at atomistic level of several binary mixtures is examined using molecular dynamic (MD) simulation. Linkage dynamics of H-bonds, their length, and dc conductivity of the mixture solutions all contribute to a better knowledge of molecular interaction.