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Item type:Publication, Access status: with files , Predicting corrosion inhibition efficiencies of small organic molecules using data-driven techniquesSelecting effective corrosion inhibitors from the vast chemical space is not a trivial task, as it is essentially infinite. Fortunately, machine learning techniques have shown great potential in generating shortlists of inhibitor candidates prior to large-scale experimental testing. In this work, we used the corrosion responses of 58 small organic molecules on the magnesium alloy AZ91 and utilized molecular descriptors derived from their geometry and density functional theory calculations to encode their molecular information. Statistical methods were applied to select the most relevant features to the target property for support vector regression and kernel ridge regression models, respectively, to predict the behavior of untested compounds. The performance of the two supervised learning approaches were compared and the robustness of the data-driven models were assessed by experimental blind testing.Publicationtype: Journal ArticleScopus© Citations 2 39 87 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Atomistic insight into the hydration states of layered double hydroxides(American Chemical Society (ACS), 2022-04-02); ; ; ; Effective protective coatings are an essential component of lightweight engineering materials in a large variety of applications as they ensure structural integrity of the base material throughout its whole service life. Layered double hydroxides (LDHs) loaded with corrosion inhibitors depict a promising approach to realize an active corrosion protection for aluminum and magnesium. In this work, we employed a combination of density functional theory and molecular dynamics simulations to gain a deeper understanding of the influence of intercalated water content on the structure, the stability, and the anion-exchange capacity of four different LDH systems containing either nitrate, carbonate, or oxalate as potential corrosion inhibiting agents or chloride as a corrosion initiator. To quantify the structural change, we studied the atom density distribution, radial distribution function, and orientation of the intercalated anions. Additionally, we determined the stability of the LDH systems by calculating their respective hydration energies, hydrogen-bonded network connected to the intercalated water molecules, as well as the self-diffusion coefficients of the intercalated anions to provide an estimate for the probability of their release after intercalation. The obtained computational results suggest that the hydration state of LDHs has a significant effect on their key properties like interlayer spacing and self-diffusion coefficients of the intercalated anions. Furthermore, we conclude from our simulation results that a high self-diffusion coefficient which is linked to the mobility of the intercalated anions is vital for its release via an anion-exchange mechanism and to subsequently mitigate corrosion reactions. Furthermore, the presented theoretical study provides a robust force field for the computer-assisted design of further LDH-based active anticorrosion coatings.Publicationtype: Journal ArticleScopus© Citations 10 117 469 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , Active Corrosion Protection Surfaces Based on Layered Double Hydroxides Nanocontainers: A Computational Study(2022-03); ; ; ; Magnesium-based engineering materials are increasingly considered for transport applications due to their exceptional strength to weight ratios. [1] However, effective corrosion protection strategies are required due to the high chemical reactivity of magnesium (Mg). A promising approach to achieve the desired active corrosion protection are layered double hydroxides (LDHs) and that can act as nanocontainers for corrosion inhibitors. [2, 3] The key step for the active corrosion protection is the release of the intercalated inhibitors from the LDHs nanocontainers and the simultaneous uptake of aggressive anions (e.g. chloride, which initiate corrosion of Mg-based materials) through an anion-exchange mechanism. [2, 4].Publicationtype: Conference Paper236