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The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…
Reticular materials, including metal-organic frameworks and covalent organic frameworks, combine relative ease of synthesis and an impressive range of applications in various fields, from gas storage to biomedicine. Diverse properties arise…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
Tunable composite materials with interesting physical behavior can be designed through integrating unique optical properties of solid nanostructures with the facile responses of soft matter to weak external stimuli, but this approach…
Due to the shorter channel length allowing faster ion/charge movement, nanoscale molecular thin films can be attractive electronic components for next-generation high-performing energy storage devices. However, controlling chemical…
The magnetic properties of ordered nanoscale Co/Cu/Py multilayer antidot films with different pore sizes prepared on top of nanoporous alumina membranes are presented. By using Co and Py films separated by a Cu thin layer, and tuning the…
Bottom-up on-surface synthesis enables the fabrication of carbon nanostructures with atomic precision. Good examples are graphene nanoribbons (GNRs), 1D conjugated polymers, and nanoporous graphenes (NPGs), which are gathering increasing…
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target output, while removing the degrees of…
We present a first-principle study of the electronic and conduction properties of a few classes of nanowires constituted of guanine (G) molecules, self-assembled in different geometries. We first analyze the effect of the vertical…
Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…
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…
Ferroics and multiferroics are unique objects for fundamental physical research of complex nonlinear processes and phenomena, which occur in them in micro and nanoscale. Due to the possibility of their physical properties control by size…
Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and difficult to reproduce, leading to a fragmented landscape of…
In this review, we first provided a brief overview of cellulose structures, categorizing various types of nanocellulose based on their production methods, and discussed different photonic structures such as cholesteric phases, photonic…
The phenomenon of electric breakdown poses serious challenge to the design of devices that operate under high gradient environments. Experimental evidence often points towards breakdown events that are accompanied by elevated temperatures…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…
Bio-conjugated nanomaterials play a promising role in the development of novel supramolecular structures, molecular machines, and biosensing devices. In this study, lipid-conjugated gold nanoparticles were synthesized and allowed to form a…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
A series of Co_xCu_{100-x} (x = 0, 40...75, 100) layers with thicknesses in-between 13 nm and 55 nm were prepared on silicon substrates using cross-beam pulsed laser deposition. Wide-angle X-ray diffraction (WAXRD), transmission electron…