Computational Design of Polymer Nanocomposite Coatings: A Multiscale Hierarchical Approach for Barrier Property Prediction

Abstract

In the development of polymer nanocomposites (PNCs), computational prediction of material properties is of great advantages in achieving rational and cost-effective design. This paper introduces a new multiscale hierarchical approach specifically tailored for PNCs property prediction. Due to its distinct features of generality and comprehensiveness, the introduced methodology outperforms most existing computational methods in this area. By this methodology, a wide range of PNCs containing any-shaped nanoparticles dispersed in a thermoplastic or thermoset polymer matrix can be thoroughly investigated for multiple property prediction. Furthermore, a reliable prediction is promoted by a systematic consideration of the intrinsic multiscale hierarchical structure of PNCs. Most importantly, an effective integration of different methods and theories at individual scales offers unique opportunities for gaining in-depth scientific understandings on the molecular structural origin of macroscopic property enhancement.

Recent advances in nanomaterial-modified polyamide thin-film composite membranes for forward osmosis processes

“…Inspired by nanocomposite membranes developed in the 1990s for gas separation [41], several studies have incorporated nanomaterials in RO and FO membranes to improve the overall membrane performance as reviewed by Li, Yan and Wang [42]. Xiao et al developed a general multiscale modeling and simulation framework to predict the properties of polymer nanocomposites like mechanical strength and permeability for gas separation [43]. The framework could be used to investigate the molecular level interactions between thermoset polymer and various types of nanoparticles that affect the performance of polymer M A N U S C R I P T…”

Recent Developments in the Permeability of Polymer Clay Nanocomposites

“…To quantify this effect, Xiao et al [64] developed a multi-scale hierarchical numerical model and defined a polymer-nanoparticle interaction strength parameter. For high values of this parameter, they showed that the polymer density next to the interface increases, indicating that the enhancement of the barrier properties is due also to the decrease of the free volume there.…”

The Role of Interfacial Morphology in the Gas Transport Behavior of Nanocomposite Membranes: A Mathematical Modeling Approach

“…As a result, depending on the dispersion state of filler particles in the polymer matrix, the volume fraction of the interfacial regions can be considerable, in which even in low particle loadings this layer can affect transport properties of the MMMs. 19,20 The interface structure not only is affected by polymer− particle interactions 21,22 but also is affected by the size of the particles. 23 If repulsion forces exist between the matrix and particles and/or a significant difference exists in their thermal expansion coefficients, polymer chain dilution may occur around the fillers, which causes permeability (selectivity) increment (decrement) in comparison to the bulk polymer.…”