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Additive Manufacturing (AM) has enabled the fabrication of metallic cellular materials that are of interest in the design of lightweight impact resistant structures. However, there is a need to understand the interactions between: (i) the…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
Incorporating nanomaterials into hydrogels allows for the creation of versatile materials with properties that can be precisely tailored by manipulating their nanoscale structures, leading to a wide range of bulk properties. Investigating…
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
In this paper the state-of-the-art for exploiting the unique physical and chemical properties of crystalline materials and their possible applications for development of crystalline nanocomposites with the tailored anisotropy were…
Although real surfaces exhibit intricate topologies at the nanoscale, rough surface consideration is often overlooked in nanoscale heat transfer studies. Superimposed sinusoidal functions effectively model the complexity of these surfaces.…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Architected materials can achieve enhanced properties compared to their plain counterparts. Specific architecting serves as a powerful design lever to achieve targeted behavior without changing the base material. Thus, the connection…
Gold nanorods grafted with short chain polymers are assembled into controlled open structures using polymer-induced depletion interactions and structurally characterized using small angle x-ray scattering. When the nanorod diameter is…
The project aims to explore a novel way to design and produce cellular materials with good energy absorption and recoverability properties. Spinodoid structures offer an alternative to engineering structures such as honeycombs and foam with…
Unconventional computing devices are increasingly of interest as they can operate in environments hostile to silicon-based electronics, or compute in ways that traditional electronics cannot. Mechanical computers, wherein information…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
Nanofibrillated cellulose, a polymer that can be obtained from one of the most abundant biopolymers in Nature, is being increasingly explored due to its outstanding properties for packaging and device applications. Still, open challenges in…
High-shear methods have long been used in experiments to refine grain structures in metals, yet the underlying mechanisms remain elusive. We demonstrate a refinement process using molecular dynamic simulations of iron, wherein…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…