Abstract Magnesium is the lightest structural engineering material and bears high potential to manufacture automotive components, medical implants energy storage systems. However, practical use of untreated magnesium alloys restricted as they are prone corrosion. An essential prerequisite for control or prevention degradation process a deeper understanding underlying corrosion mechanisms. Prior investigations formation gaseous hydrogen during indicated that predominant mechanism this follows...

The vast number of small molecules with potentially useful dissolution modulating properties (inhibitors or accelerators) renders currently used experimental discovery methods time- and resource-consuming. Fortunately, emerging computer-assisted can explore large areas chemical space less effort. Here we show how density functional theory calculations machine learning work synergistically to generate robust predictive models that recapitulate experimentally-derived corrosion inhibition...

Integrated attenuated total reflection – Fourier transform infrared spectroscopy (ATR-FTIR) Electrochemical impedance (EIS) measurements were used to simultaneously follow chemisorption mechanisms of organic inhibitors as well their corrosion inhibition efficiency towards magnesium based substrates. Four carboxylic compounds, i.e. 2,5-pyridinedicarboxylic acid (PDC), 3-methylsalicylic (MSA), sodium salicylate (SS) and fumaric (FA), selected on promising inhibiting capacities all shown...

Magnesium exhibits a high potential for variety of applications in areas such as transport, energy and medicine. However, untreated magnesium alloys are prone to corrosion, restricting their practical application. Therefore, it is necessary develop new approaches that can prevent or control corrosion degradation processes order adapt the specific needs One solution using inhibitors which capable drastically reducing rate result interactions with metal surface components corrosive medium. As...

Abstract The degradation behaviour of magnesium and its alloys can be tuned by small organic molecules. However, an automatic identification effective additives within the vast chemical space potential compounds needs sophisticated tools. Herein, we propose two systematic approaches sparse feature selection for identifying molecular descriptors that are most relevant corrosion inhibition efficiency compounds. One is based on classical statistical tool analysis variance, other one random...

We have studied the degradation of pure magnesium wire in simulated body fluid and its subsets under physiological conditions to enable prediction rate based on medium's ionic composition. To this end, micro-computed tomography scanning electron microscopy with energy-dispersive X-ray spectroscopy were used, followed by a tree regression analysis. A non-linear relationship was found between precipitation calcium salts. The mean absolute error for predicting 1.35 mm/yr. This comparatively...

Abstract Small organic molecules that modulate the degradation behavior of Mg constitute benign and useful materials to modify service environment light metal for specific applications. The vast chemical space potentially effective compounds can be explored by machine learning-based quantitative structure-property relationship models, accelerating discovery potent dissolution modulators. Here, we demonstrate how unsupervised clustering a large number potential modulators structural...

Data-driven quantitative structure–property relationship models facilitate the selection of potent electrolyte additives for aqueous magnesium batteries in an active design experiments approach.

Abstract Selecting effective corrosion inhibitors from the vast chemical space is not a trivial task, as it 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 responses 58 small organic molecules on magnesium alloy AZ91 and utilized molecular descriptors derived their geometry density functional theory calculations encode information....

Acetone adsorbed on rutile TiO2 nanoparticles was investigated with respect to its energetic, vibrational, and chemical properties. Temperature-dependent ultrahigh-vacuum Fourier transform infrared spectroscopy measurements for different acetone dosages (4.5–900 L) give insights into the adsorption behavior. Those experiments indicate thermal-induced reactions of surfaces yielding new species. Density functional theory calculations were performed investigate TiO2(110). Particularly,...

Effective protective coatings are an essential component of lightweight engineering materials in a large variety applications as they ensure structural integrity the base material throughout its whole service life. Layered double hydroxides (LDHs) loaded with corrosion inhibitors depict promising approach to realize active protection for aluminum and magnesium. In this work, we employed combination density functional theory molecular dynamics simulations gain deeper understanding influence...

Density functional theory (DFT) has been applied to elucidate the adsorption structures and energetics of benzoic acid on TiO2 (110), (100), (011) rutile surfaces. We demonstrate that ab initio calculations interacting carboxylic acids require an exchange-correlation with van der Waals (vdW) correction yield reliable results, even for very small aliphatic species like acetic acid. On (110) surface, benzoates dimerize due intermolecular vdW interaction form a 2 × superstructure, which...

Abstract Small organic molecules can alter the degradation rates of magnesium alloy ZE41. However, identifying suitable candidate compounds from vast chemical space requires sophisticated tools. The information contained in only a few molecular descriptors derived recursive feature elimination was previously shown to hold potential for determining such candidates using deep neural networks. We evaluate capability these networks generalise by blind testing them on 15 randomly selected,...

Abstract The significance of incorporating anion species into electrolyte solvation structures, particularly with doubly charged Mg 2 + ions, is investigated using the grand canonical density functional theory (GC‐DFT) approach. In an extension previously established methodology, work explores thermodynamic stability in acetonitrile (AN) at interface 3 Bi and Sn. Two different anions, TFSI − , are strategically incorporated based on energy comparisons. Despite known chemical compatibility...

Using the grand canonical density functional theory (GC-DFT) approach, investigation focuses on significance of incorporating anion species into electrolyte solvation structures, particularly with doubly charged Mg 2+ ions. Our work extends previous methodologies by examining thermodynamic stability acetonitrile (AN) at interface 3 Bi 2 and Sn. Based energy comparisons, two distinct anions, TFSI − ClO , are strategically introduced. Despite known chemical compatibility alloy anodes solution,...

Abstract Selecting effective corrosion inhibitors from the vast chemical space is not a trivial task, as it 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 responses 58 small organic molecules on magnesium alloy AZ91 and utilized molecular descriptors derived their geometry density functional theory calculations encode information....

A Mg-air battery is a primary aqueous with high theoretical voltage and specific energy density. They have attracted much attention due to their density, long shelf life, safety. consist of magnesium anode coupled an air electrode. However, the performance batteries relatively poor to: large overvoltage caused by formation insoluble discharge products (MgO Mg(OH) 2 ); fast self-corrosion Mg anodes in electrolytes. Two main strategies been developed address these shortcomings – alloy...

As the lightest structural engineering metal, magnesium (Mg) is a promising base material for development of advanced technologies in transport, medical as well battery applications. A prerequisite to unlock full potential Mg–based materials gaining control over their corrosion behaviour due relatively high chemical reactivity Mg whereas each application field imposes unique requirements on this challenge. Corrosion prevention essential transport applications avoid failure. Bone implants...