Using high throughput experimental data and in silico models to discover alternatives to toxic chromate corrosion inhibitors

David Alan Winkler, M Breedon, P White, A Hughes, E Sapper, I Cole

    Research output: Contribution to journalArticlepeer-review

    40 Citations (Scopus)

    Abstract

    Restrictions on the use of toxic chromate-based corrosion inhibitors have created important issues for the aerospace and other industries. Benign alternatives that offer similar or superior performance are needed. We used high throughput experiments to assess 100 small organic molecules as potential inhibitors of corrosion in aerospace aluminium alloys AA2024 and AA7075. We generated robust, predictive, quantitative computational models of inhibitor efficiency at two pH values using these data. The models identified molecular features of inhibitor molecules that had the greatest impact on corrosion inhibition. Models can be used to discover better corrosion inhibitors by screening libraries of organic compounds for candidates with high corrosion inhibition.

    Original languageEnglish
    Pages (from-to)229-235
    Number of pages7
    JournalCORROSION SCIENCE
    Volume106
    DOIs
    Publication statusPublished - 2016

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