Thermal analysis of interpenetrating polymer networks through molecular dynamics simulations: a comparison with experiments

Abstract

In this work, we verified the synthesis of a novel sequential interpenetrating polymer network (IPN), composed of poly(2-hexyl-ethylacrylate) and poly(n-butyl acrylate) named PHEA and PBuA respectively, and we studied the physical properties by means of Thermogravimetric Analysis (TG) and Differential Scanning Calorimetry (DSC) techniques. It's found an increase in the thermal stability with the increase of the density of the polymer network and the amount of the absorbed monomer by the network has a great influence on its behavior and glass transition temperature. We supplement this job by applying Molecular Dynamics simulation methods (free volume, radial distribution function) to investigate the properties of these polymer networks and effects of composition ratios and temperature by introducing a new comprehensive and reproducible atomistic model for the generation and property evaluation of interpenetrating polymer networks. The simulation presented from the discontinuity in the different plots versus temperature of the specific volume or radial distribution function, demonstrates that the glass transition temperature (T g) values were in good agreement with experimental values.

Characterization of swelling behavior and elastomer properties of acrylate polymers containing 2-ethylhexyl and isobornyl esters

“…Representative DSC heat flow curves normalized by sample mass of poly (IBOA), poly (2-EHA) and poly (IBOA-co-2-EHA) are collected in Figure 4. Pure poly (IBOA) exhibits single glass transition temperature (Tg) at about 48°C whereas pure poly (2-EHA) is marked essentially by its very low glass transition temperature at -66° C (see table 2) [25]. The difference in glass transition temperatures between poly (IBOA) and poly (2-EHA) is due to the chemical structures of the two homopolymers, IBOA has rigid bicyclic structure and 2-EHA having flexible chain.…”