Energy‐based characterization of polymer/particle interphase region as piled‐up equilibrated molecular layers: The impact of different distribution patterns of adsorption energy

Abstract In this study, a novel energy‐based strategy was developed, based on equilibrating the adsorption and resistive energies, to investigate the physical/mechanical features of the polymer/particle interphase region. To this end, the interphase region was assumed to consist of a specific number of layers, with constant initial thickness, subjected to contraction force by the adsorbent. The distribution of the distance‐dependent adsorption energy inside the interphase was modeled according to linear, oval, exponential, and scaling‐based patterns. On the other hand, the values of resistive energies acting on each layer, including bulk and tensile energies, were estimated considering the equilibrated thickness of the bottom layers. The incorporation of the molecular features of the adsorbed polymer chains into the characterizing pattern of the adsorbing energy proved to considerably increase the related prediction accuracy. The validation process was performed by combining the devised strategy with a particularly developed mechanical model based on the concepts of Kolarik's approach and involving the impact of aggregation/agglomeration phenomenon. Comparing the analytical data with those elicited from the literature revealed that the exponential and scaling‐based patterns could provide reliable results (error <6%); however, oval and linear patterns considerably alleviated the accuracy of the mechanical model (error <17%). Highlights Characterizing the interphase based on energy equilibrium in the region. Representing different patterns of adsorption energy distribution in the interphase. Involving molecular characteristics of the adsorbed polymer chains on nanoparticles. High prediction accuracy while applying exponential and scaling‐based patterns. Designing a novel mechanical model to predict the tensile modulus of nanocomposite.