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Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

Recent experimental studies have demonstrated that cellular motion can be directed by topographical gradients, such as those resulting from spatial variations in the features of a micropatterned substrate. This phenomenon, known as…

We demonstrate a novel route of spatially organizing the colloid arrangements on the polymer-grafted substrate by use of self-consistent field and density functional theories. We find that grafting of polymers onto a substrate can…

We investigated through fully atomistic molecular dynamics simulations, the mechanical behavior (compressive and tensile) and energy absorption properties of two families (primitive (P688 and P8bal) and gyroid (G688 and G8bal)) of…

A 3D unit cell model containing eight different spherical particles embedded in a homogeneous strain gradient plasticity (SGP) matrix material is presented. The interaction between particles and matrix is controlled by an interface model…

The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…

Stochastic porous structures are ubiquitous in natural phenomena and have gained considerable traction across diverse domains owing to their exceptional physical properties. The recent surge in interest in microstructures can be attributed…

Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, due to their tunable diameter values and large accessible surface area. They have been successfully synthesized from different…

Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…

Tensegrity structures are frameworks in a stable self-equilibrated prestress state that have been applied in various fields in science and engineering. Research into tensegrity structures has resulted in reliable techniques for their form…

Deep generative models are attracting great attention for molecular design with desired properties. Most existing models generate molecules by sequentially adding atoms. This often renders generated molecules with less correlation with…

We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…

Studying shape changing thick surfaces induced by differential growth helps us understand morphogenesis in biology and offers opportunities for device design. While ideal 2D differential growth maps have been well studied for both isotropic…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Designing synthetic microenvironments for cellular investigations is a very active area of research at the crossroads of cell biology and materials science. The present work describes the design and functionalization of a three-dimensional…

Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searching for new quantum materials. Recent advancements in…

Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…

In this work, the Schwarz primitive unit cell is used as the building block of different types of metastructures for steering and focusing elastic vibrations. The emergence of a Bragg-type bandgap when constructing a two-dimensional plate…

Directed, long-range and self-propelled transport of droplets on solid surfaces, especially on water repellent surfaces, is crucial for many applications from water harvesting to bio-analytical devices. One appealing strategy to achieve the…

We present a molecular dynamics study of force patterns, tensile strength and crack formation in a cohesive granular model where the particles are subjected to swelling or shrinkage gradients. Non-uniform particle size change generates…