Microstructure–property–quality‐correlated paint design: An LMC‐based approach

Abstract

in Wiley InterScience (www.interscience.wiley.com).Paint is designed to offer various chemical and physical properties for surface protection, styling, and appearance. Nevertheless, the anticipated quality of the surface coating is frequently unsatisfactory, which is often attributed to paint formulation. As new demands on coating performance continuously emerge, paint formulation design becomes much more challenging than ever. It is recognized that paint design can be significantly improved with the help of advanced computational methods, as they can provide great freedom and control over the investigation of paint formulation through any number of in silico experiments virtually under any application conditions. This article introduces a lattice Monte Carlo based computational methodology for paint formulation design. By this methodology and structural analysis techniques, a variety of correlations among paint material, curing condition, coating microstructure, and coating qualities can be generated, which are critical for the development of superior paint formulations. A comprehensive study on acrylic-melamine-based paint design and analysis demonstrates the methodological efficacy.

Modeling the reaction event history and microstructure of individual macrospecies in postpolymerization modification

“…Such information on an individual basis is crucial as it determines the macroscopic behavior and thus the product properties. [40][41][42][43] Next to that, a limited number of studies have focused on the impact of viscosity effects due the polymer melt as the reactive medium.…”

Integrated multiscale product and process control of polymeric coating curing

“…The EECD starts to rise from zero only after the gel point, when the polymer network of infinite size begins to form [22]. It is also noticed that, after the gel point, the solvent residue decreases very slowly and its dynamics are not sensitive to the curing history.…”

“…The formation of a polymer network can be simulated by following the steps below: (i) to set up a simulation system, (ii) to generate an initial configuration, (iii) to establish an equilibrium state, and (iv) to implement crosslinking reaction for polymer network formation [22,23]. In this paper, only the most important step (i.e., step iv) is detailed below.…”

“…On the other hand, the crosslinking conversion derived from the microstructure is transmitted back to the curing model. By utilizing the reaction rate information, the succeeding time instant for transmitting a temperature to the LMC model can be determined [22]. In this way, the microstructural evolution throughout a curing process under known curing conditions can be derived.…”

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

“…Computer modeling and simulation is widely accepted as a tool for effective design of nanomaterials, since it can help generate new scientific understandings on material properties and allow virtually any number of “free” in silico experiments. , Note that a critical task for effective computational design is how to ensure the reliable predictions of material properties. Among various important coating properties, this work will focus on the barrier property that directly determines the corrosion prevention performance when the coating is applied on a metal surface.…”