相关论文: A multiscale and multiphysics framework to simulat…

The structural investigations of nanomaterials motivated by their large variety and diverse set of applications have attracted considerable attention. In particular, the ever-improving machinery, both in laboratory and at large scale…

Conventional polycrystalline materials acquire high levels of intrinsic mechanical stress (ranging from MPa to a few GPa) during preparation and use, but this stress decays quickly (~minutes) to small residual values (~kPa) under standard…

A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…

To facilitate the design and optimization of nanomaterials for a given application it is necessary to understand the relationship between structure and physical properties. For large nanomaterials, there is imprecise structural information…

Impact processes of nanoclusters subject to thermal fluctuations are investigated, theoretically. In the former half of the paper, we discuss the basis of quasi-static theory. In the latter part, we carry out the molecular dynamics…

High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…

We establish that the nonlinear dynamics of collisions between particles favors the charging of a insulating, friable, self-replicating granular material that undergoes nucleation, growth, and fission processes; we demonstrate with a…

The activity of biological cells is primarily based on chemical reactions and typically modeled as a reaction-diffusion system. Cells are, however, highly crowded with macromolecules, including a variety of molecular machines such as…

Are the cohesive laws of interfaces sufficient for modelling fracture in polycrystals using the cohesive zone model? We examine this question by comparing a fully atomistic simulation of a silicon polycrystal to a finite element simulation…

Materials with network-like microstructure, including polymers, are the backbone for many natural and human-made materials such as gels, biological tissues, metamaterials, and rubbers. Fracture processes in these networked materials are…

Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…

Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…

High quality micro- and nano-mechanical resonators are widely used in sensing, communications and timing, and have future applications in quantum technologies and fundamental studies of quantum physics. Crystalline thin-films are…

Time crystals, a unique non-equilibrium quantum phenomenon with promising applications in current quantum technologies, mark a significant advance in quantum mechanics. Although traditionally studied in atom-cavity and optical lattice…

Most observed stars are part of a multiple star system, but the formation of such systems and the role of environment and various physical processes is still poorly understood. We present a suite of radiation-magnetohydrodynamic simulations…

Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…

Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…

Thermodynamical systems at the nanoscale, such as single molecules interacting with highly structured vibrational environments, typically undergo non-equilibrium physical processes that lack precise microscopic descriptions.…

We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…