Computational design of coating systems: A framework for multi-scale modelling

Abstract

In this paper, we present a multi-scale computational framework to facilitate the accelerated design of green anti-corrosion functional coating systems, and the prediction of corrosion protection performance of organic inhibitor molecules. Combining modelling capabilities with feature-rich software components, this framework offers a powerful tool for modelling interactions by passing information through the linked models. The modelling capabilities cover a number of important areas in corrosion and coating research, including corrosion modelling, inhibitor modelling, microclimate modelling, molecular and structure-property relationship modelling. Corrosion modelling studies pit association with the microstructure of an alloy, and predicts pit growth rate. Inhibitor modelling simulates the inhibitor leaching process and derives the release rate of inhibitors from a paint primer. In order to simulate weathering effects, the microclimate model creates various virtual microclimates that replicate the realistic environments which facilitate corrosion, in a laboratory setting. Molecular modelling calculates the fundamental properties of organic molecules, which can then be used to correlate the electrochemical responses of corrosion inhibitors with the molecular features of the chemical compounds. The impact of individual molecular features on the resulting electrochemical properties can be assessed through the structure-property relationship study to assist in molecular design of non-toxic corrosion inhibitors. Linking the microclimate model with the corrosion and inhibitor models, a virtual experiment can be conducted to quantitatively monitor corrosion processes and effectively predict inhibition efficiencies. More importantly, the framework and all models included within are fully integrated with actual laboratory outcomes by configuring parameters of the computational models to experimentally recorded measurements and input data from the empirical models. The presented computational framework enables: (1) a quantitative study of corrosion behaviour and the relationship of material properties and molecular structure; (2) a systematic integration of information at different length and time scales for an accurate prediction of engineering performance of material and coating systems; (3) a feedback loop with experiments for effectively guiding the practical design; (4) to accelerate the development cycle of coating systems through simulation and fast validation. Show more