Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

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The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

This data package supports the publication 'Complexity of crack front geometry enhances toughness of brittle solids' by Xinyue Wei, Chenzhuo Li, Cían McCarthy, and John M. Kolinski Nature physics (2024) - https://doi.org/10.1038/s41567-024-02435-x DOI: 1 ...

The different receptors in human skin show not only diversity in the stimuli to which they respond, but also variable sensitivity and directionality. This is often determined by their location or morphology, and can play an important role in filtering or a ...

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

There is described a mouthguard comprising an externally exposed impact protective region defined by a first material property and configured to cover a front tooth, an internally exposed occlusional cushioning region defined by a second material property ...

Several boreholes were drilled for site comparison of a deep geological repository (DGR) in Northern Switzerland. The main target of the exploration program was the >100m thick Opalinus Clay, the designated host rock encountered at approximately 450 to 100 ...

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

We address the effect of elastic inhomogeneity on elastic modulus and hardness determinations made by depth-sensing indentations performed on individual particles embedded within a matrix of different elastic modulus. Finite element simulations and nanoind ...

Dielectric elastomer actuators (DEA) are elastic capacitors composed of a pair of compliant electrodes and a soft dielectric elastomer film sandwiched in between. This kind of stretchable capacitors can be actuated when charged, can generate electricity fr ...

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

The vibrational response of solid materials and structural components is substantially governed by their mechanical and geometrical properties. Low-frequency vibrations and modal frequencies are sensitive to global geometrical deviations, while high-freque ...

The rising atmospheric level of carbon dioxide, CO2, contributes to climate change and poses urgent need to find scalable solutions both to decrease its emissions and to be able to recycle it, if the goals of Paris Agreement to limit the temperature rise a ...

The value of operando and in situ characterization methodologies for understanding electrochemical systems under operation can be inferred from the upsurge of studies that have reported mechanistic insights into electrocatalytic processes based on such mea ...

Scientific progress and technological advancements on novel materials are often deterred by limitations on size and quality of samples. Materials with electronic phenomena attractive for applications, and presenting many open scientific questions, are ofte ...

Strain is an inevitable phenomenon in two-dimensional (2D) material, regardless of whether the film is suspended or supported. Moreover, strain is known to alter the physical and chemical properties, such as the band gap, charge carrier effective masses, d ...

Owing to their high specific stiffness and strength, Carbon Fiber Reinforced Composites (CFRP) are ideal candidates for the development of lightweight high-performance structures. Within this family, thin-ply composites allow for wider design freedom and p ...

Wyoming-type bentonite is one of the materials to be used as part of the Engineered Barrier System (EBS) in deep geological disposal facilities for the safe disposal of spent nuclear fuel.In the KBS-3 type repository, the canisters containing the spent fue ...

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

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Dataset for "Complexity of crack front geometry enhances toughness of brittle solids"

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Multi-scale characterization and modeling of notched strength and translaminar fracture in hybrid thin-ply composites based on different carbon fiber grades

Shear strength and shear stiffness analysis of compacted Wyoming-type bentonite