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The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
Amorphous solids, confined on the nano-scale, exhibit a wealth of novel phenomena yet to be explored. In particular, the response of such solids to a mechanical load is not well understood and, as has been demonstrated experimentally, it…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
The dewetting of thin nanofilms is significantly impacted by thermal fluctuations, liquid-solid slip, and disjoining pressure, which can be described by lubrication equations augmented by appropriately scaled noise terms, known as…
The architecture of mechanical metamaterialsis designed to harness geometry, non-linearity and topology to obtain advanced functionalities such as shape morphing, programmability and one-way propagation. While a purely geometric framework…
Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar…
The artificial viscosity is reconsidered in smoothed particle hydrodynamics to prevent inter-particle penetration, unwanted heating, and unphysical solutions. The coefficients in the Monaghan's standard artificial viscosity are considered…
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…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Recently implemented quantum devices such as quantum processors and quantum simulators combine highly complicated quantum dynamics with high-resolution measurements. We present a passivity deformation methodology that sets thermodynamic…
A nanoscopic simulation for an acceleration sensor is aimed based on the piezoresistive effect of carbon nanotubes (CNTs). Therefore, a compact model is built from density functional theory (DFT), compared with results of molecular dynamics…
Quantum computing promises the possibility of studying the real-time dynamics of nonperturbative quantum field theories while avoiding the sign problem that obstructs conventional lattice approaches. Current and near-future quantum devices…
A new type of magnonic crystals, curvature induced ones, is realized in ferromagnetic nanowires with periodically deformed shape. A magnon band structure of such crystal is fully determined by its curvature: the developed theory is well…
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…
The transversely confined propagating light modes of a nano-photonic optical waveguide or nanofiber can mediate effectively infinite-range forces. We show that for a linear chain of particles trapped within the waveguide's evanescent field,…
Soft slender structures are ubiquitous in natural and artificial systems and can be observed at scales that range from the nanometric to the kilometric, from polymers to space tethers. We present a practical numerical approach to simulate…
We report experiments on aluminum nanowires in ultra-high vacuum at room temperature that reveal a periodic spectrum of exceptionally stable structures. Two "magic" series of stable structures are observed: At low conductance, the formation…
The study of atomically thin two-dimensional materials is a young and rapidly growing field. In the past years, a great advance in the study of the remarkable electrical and optical properties of 2D materials fabricated by exfoliation of…
First-principles simulations were performed to investigate reaction of carbon nanotubes with adsorbed metal atoms. Mechanical modification of their structures enhances chemical reactivity of carbon nanotubes. Adsorption of a tungsten,…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…