A Review on Multiscale Modelling and Simulation for Polymer Nanocomposites

Abstract

This paper is focused on understanding multiscale modelling to obtain a bridge among different time and length scales of simulation techniques. These techniques are vital as it holds the potential to understand and predict the capabilities of polymer nanocomposites (PNCs). However, an appropriate approach in controlling the interfacial interaction between nanoparticle and polymer in nanocomposites structure is still needed to develop. In this review, an initial brief introduction to various trending simulation techniques has been discussed at all three levels of scale (nm, μm, mm). Later, descriptive study on fundamental issues such as thermodynamics, kinetics, mechanical properties, and morphology has been studied deeply. The multiscale modeling bridges the gaps of simulation between the different scales of models from molecular to mesoscale levels working over the broad range of length and timescale. Through the sequential, adaptive, and concurrent approaches, we can develop a system that may comprehend multiscale mode modeling adaptive resolution approach has recently added approach the molecule of the subject can shift their position freely in the domain and through this approach and studied the Brownian motion. Co-The co-current coach is also termed as handshaking path and it is linked aiming at different scale models. Covering the rigid techniques smoothly and linking them at different scales helps in normalizing the statistical behaviour.

Computer Simulation of Composite Materials Behavior under Pressing

“…In structural models, the mechanical interaction of the microstructures of the filler and the matrix is simulated. This approach is called structural or micromechanical and has been actively developing recently [ 48 , 49 , 50 , 51 ].…”

Multiscale Computational and Artificial Intelligence Models of Linear and Nonlinear Composites: A Review

“…The models summarized in Section 2.3.4. (Table 6 and 7) are not exhaustive to cover the breadth and depth of MSM for hard composites, [131] but the intent is to provide a concise overview of techniques across multiple scales. This article complements recent reviews on composite modeling by including a greater breadth of numerical models rather than focusing solely on woven fabrics, [132,133] laminated composites, [41] or a specific approach [18,115,116,134] to composite modeling.…”

“…b) Interrelationships between the atomistic/micro-/meso-, and macroscale models and critical techniques within each scale-based modeling category. Adapted from permission [131]. Copyright 2022, Preprints.…”

Perspective: New directions in dynamical density functional theory

“…Finally, further overview articles covering (also) DDFT have been published; in particular an extensive review of PFT by Schmidt [20], a tutorial on active DDFT by Löwen [255], and several reviews on biology and medicine [256][257][258][259][260][261], coarse-graining [35,262], electrochemistry [263][264][265][266][267][268][269][270][271], multiscale modeling [272], PFC models [273], and polymers [274][275][276][277][278][279] in which DDFT is mentioned. In our view, this large number of overview articles published in two years further highlights how timely the topic is.…”