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Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.
Application of electrochemical methods for studying steel corrosion in alkali-activated materials
(2023)
Alkali-activated materials (AAMs) are binders that can complement and partially substitute the current use of conventional cement. However, the present knowledge about how AAMs protect steel reinforcement in concrete elements is incomplete, and uncertainties exist regarding the application of electrochemical methods to investigate this issue. The present review by EFC WP11-Task Force ‘Corrosion of steel in alkali-activated materials’ demonstrates that important differences exist between AAMs and Portland cement, and between different classes of AAMs, which are mainly caused by differing pore solution compositions, and which affect the outcomes of electrochemical measurements. The high sulfide concentrations in blast furnace slag-based AAMs lead to distinct anodic polarisation curves, unusually low open circuit potentials, and low polarisation resistances, which might be incorrectly interpreted as indicating active corrosion of steel reinforcement. No systematic study of the influence of the steel–concrete interface on the susceptibility of steel to corrosion in AAMs is available. Less common electrochemical methods present an opportunity for future progress in the field.
NMR is becoming increasingly popular for the investigation of building materials as it is a non-invasive technology that does not require any sample preparation nor causes damage to the material. Depending on the specific application it can offer insights into properties like porosity and spatial saturation degree as well as pore structure. Moreover it enables the determination of moisture transport properties and the (re-)distribution of internal moisture into different reservoirs or chemical phases upon damage and curing. However, as yet most investigations were carried out using devices originally either designed for geophysical applications or the analysis of rather homogeneous small scale (< 10 mL) samples. This paper describes the capabilities of an NMR tomograph, which has been specifically optimized for the investigation of larger, heterogeneous building material samples (diameters of up to 72 mm, length of up to 700 mm) with a high flexibility due to interchangeable coils allowing for a high SNR and short echo times (50 - 80 m s).
Locating and sizing delaminations is a common inspection task in the maintenance and quality control of construction and rehabilitation. Their detection is an important area of application of nondestructive testing in civil engineering (NDT-CE). To improve this application, NDT test systems and test solutions must be compared, for which specimens containing well-defined delaminations are needed to serve as a reference. Currently, there are no widely accepted procedures available for creating such flaws locally and reproducibly. This study presents procedures for creating artificial delaminations repeatably and as close as possible to natural delaminations. To produce the discontinuities only substances were used which can occur in concrete components and do not affect the application of NDT-CE methods. Ultrasonic pulse-echo (UPE) was used to test the flaws in the specimens. The delaminations were created by applying expansive mortar in prepared through holes. Three specimens with two delaminations each were built and tested using UPE.
Esta pesquisa avaliou o fenômeno de autocicatrização nas propriedades mecânicas e absorção capilar de concretos estruturais. Foram avaliados dois aditivos cristalizantes em pó, dosados de acordo com o teor recomendado pelos fabricantes. Aditivos cristalizantes aumentam a densidade do gel C-S-H e formam cristais insolúveis, bloqueando fissuras. Três traços de concreto foram produzidos: referência, aditivo-X com 0,8% e aditivo-Y com 2,0% em relação a massa do cimento. Aplicou-se 75% da carga de ruptura aos 3- e 14-dias para gerar microfissuras e comparar com a referência. Posteriormente, a autocicatrização foi avaliada aos 28- e 76-dias. A propriedade de resistência à compressão axial foi determinada aos 28-dias, revelando que os aditivos cristalizantes contribuíram para um aumento médio de 12% desta propriedade. A idade do carregamento dos concretos não apresentou um impacto significativo na resistência à compressão axial, mas apontou resultados significativos entre os tipos de aditivos estudados, conforme ANOVA. As propriedades de absorção de água por capilaridade foram avaliadas aos 28- e 76-dias, indicando uma redução de absorção de água média de 42% devido ao uso dos aditivos cristalizantes. Em conclusão, a incorporação dos aditivos cristalizantes contribuiu de maneira positiva para a autocicatrização dos concretos estudados, indicando uma recuperação parcial das microfissuras.
Understanding the susceptibility to spalling of concrete members in case of fire is important to evaluate the residual load-bearing capacity. The investigations of the spalling phenomenon of a concrete mixture using real scale members are necessary but expensive to carry out. Reducing the specimen size leads to an increase of boundary effects that can result in a reduced spalling or absence of spalling. In this study, fire tests were carried out on unrestrained, single-sided exposed, cuboid shaped specimens (0.6 m x 0.6 m x 0.29 m) as well as unrestrained and steel ring restrained cylindrical specimens (Ø = 0.47 m, h = 0.29 m), which induce different boundary conditions. These fire tests were carried out on two ordinary concrete mixtures. The two mixtures differ only in the type of aggregates (quartz gravel and basalt grit) and were used to investigate the influence of the thermal expansion of the aggregate on the spalling behaviour of the concrete. The results show a significant increase of
the spalling depth due to the restrained thermal expansion achieved by the applied steel rings. Additionally, the type of aggregate has a direct influence on the spalling behaviour of a concrete mixture. The reduction of the boundary effects by the steel rings recreate the test conditions in the centre of a large concrete member. Thus, this type of specimen is suitable to determine the susceptibility to spalling of a material (screening-tests) as preliminary investigations to full scale fire tests.
Concretes produced from salt aggregate and hybrid alkaline cements, an alkali-activated slag/fly ash blend, or a Portland cement were exposed to a magnesium chloride-rich saline solution ([Mg2+] = 3.6 m, [Cl−] = 8.3 m), representing a solution formed after contact of surface water with evaporite rock (rock salt) in a nuclear waste repository. The hydration and deterioration of the concretes were studied with X-ray diffraction, thermogravimetric analysis, pH mapping and permeability measurements. The results show that calcium silicate hydrate (C-S-H) or sodium-substituted calcium aluminium silicate hydrate (C-N-A-S-H) and Friedel's salt were the major reaction products in the concretes prior to exposure to the saline solution. During exposure to the saline solution, increasing amounts of C-S-H/C-N-A-S-H dissolved, and gypsum and a secondary AFm phase formed. The durability of the concretes improved with increasing amounts of Portland clinker in the cements, due to the associated differences in permeability and chemical resistance. Nevertheless, a massive increase of permeability occurred for all concretes, likely caused by crack formation due to the formation of gypsum from anhydrite in the salt aggregate. Thus, the behavior of the concretes differed from, and was more complex than, the behavior of plain cement pastes.