Viscoelastic properties of polyaniline–emeraldine base nanostructured films: Experimental results and molecular dynamics simulations

Abstract

Comprehensive exploration of the viscoelastic properties of polyaniline-emeraldine base (PANI-EB) nanostructured films is presented from two viewpoints of experimental study associated with dynamic mechanical thermal analysis and thermogravimetric measurements and of computational simulations by molecular dynamics (MD) approach. The results are expressed in storage and loss modulus components (E 0 and E 00 ). The role of drying temperature, time, and residual solvent content were studied on the E 0 and E 00 of prepared PANI-EB films. Using the principle of time-temperature superposition, E 0 and E 00 at different temperatures and frequencies can be plotted on master curves. The relationship between the modulus components with the solvation level of PANI-EB film is also studied. MD simulation is applied to study the viscoelasticity of simulated PANI structures with different monomeric aniline chains. The temperature dependence of viscoelastic properties provides good information for fractional free volume, cavity size distribution, and activation energy of PANI structures. Simulation outcomes provide a fairly good compatibility with the experimental results.

A molecular view on a polyaniline–TiO2 nanostructured thin film: Effect of temperature and pressure on the thermal, mechanical, and dynamical properties

“…As mentioned in the previous section, the cross-link densities are different in the network structures; it would be supposed to find a dependence of the mechanical properties such as bulk and shear modulus on the cross-link density of thin film in the longitudinal direction [17,32,60,61]. The constant-strain minimization method was used to calculate the bulk and shear modulus of the simulated PANI film in the contact, transition and bulk regions [29,62].…”