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We designed spongy monoliths allowing liquid delivery to their surfaces through continuous nanopore systems (mean pore diameter ca. 40 nm). These nanoporous monoliths were flat or patterned with microspherical structures a few 10 microns in…
In the electroplating industry Ni-P coatings are extensively employed owing to their excellent properties which enable substrate protection against corrosion and wear. Depending on their composition and structure, as-plated deposits…
Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport. Self-assembled nanoaggregates formed from $\pi$-conjugated oligopeptides composed of an aromatic core…
Discovery of atomically thin black phosphorus (called phosphorene) holds promise to be used as an alternative two-dimensional material to graphene and transition metal dichalcogenides especially as an anode material for lithium-ion…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
The cohesive interactions between fine metal powder particles crucially influence their flow behavior, which is in turn important to many powder-based manufacturing processes including emerging methods for powder-based metal additive…
Controlling interfacial interactions in magnetic/topological insulator heterostructures is a major challenge for the emergence of novel spin-dependent electronic phenomena. As for any rational design of heterostructures that rely on…
We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…
Forthcoming applications in electronics and optoelectronics make phosphorene a subject of vigorous research efforts. Solvent-assisted exfoliation of phosphorene promises affordable delivery in industrial quantities for future applications.…
Structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs have underscored the need to establish a dynamic structure-property…
The mechanisms underlying chemifriction, i.e. the contribution of interfacial bonding to friction in defected twisted graphene interfaces are revealed using fully atomistic machine-learning molecular dynamics simulations. This involves…
Adhesion between two bodies is a key parameter in wear processes. At the macroscale, strong adhesive bonds are known to lead to high wear rates, as observed in clean metal-on-metal contact. Reducing the strength of the interfacial adhesion…
The burgeoning interest in 2D black phosphorus (bP) contributes to expand its applications in countless fields. In the present study, 2D bP is used as a support for homogeneously dispersed palladium nanoparticles directly grown on it by a…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
Using the Tight Binding (TB) parameters extracted from Density Functional Theory (DFT) and Recursive Green's Function method, it is shown that skewed-zigzag black phosphorous (phosphorene) nanoribbons obtain large and tuneable bandgap in…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…
Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
A tribological system consisting of two contacting blocks has been considered. One of them is arranged between two springs, the other is driven periodically. The kinetics of the system has been studied in the boundary friction mode, when an…
Surface roughness affects many properties of colloids, from depletion [1] and capillary interactions [2], to their dispersibility [3] and use as emulsion stabilizers [4]. It also impacts particle-particle frictional contacts, which have…