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Friction in ordered atomistic layers plays a central role in various nanoscale systems ranging from nanomachines to biological systems. It governs transport properties, wear and dissipation. Defects and incommensurate lattice constants…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…
Recently, Ferreira da Silva et al. [3] have performed a gradient pattern analysis of a canonical sample set (CSS) of scanning force microscopy (SFM) images of p-Si. They applied the so-called Gradient Pattern Analysis to images of three…
By combining density functional theory and nonequilibrium Green's function, we study the electronic and transport properties of monolayer black phosphorus nanoribbons (PNRs). First, we investigate the band-gap of PNRs and its modulation by…
We study translational and rotational diffusion of anisotropic gold nanoparticles (NPs) dispersed in the bulk of a nematic liquid crystal fluid host. Experimental data reveal strong anisotropy of translational diffusion with respect to the…
A ubiquitous observation in crowded cell membranes is that molecular transport does not follow Fickian diffusion but exhibits subdiffusion. The microscopic origin of such a behaviour is not understood and highly debated. Here we discuss the…
To understand the dynamical and conformational properties of deformable active agents in porous media, we computationally investigate the dynamics of linear chains and rings made of active Brownian monomers. In porous media, flexible linear…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
It is shown using the method of molecular dynamics that the motion of carbon nanoparticles (rectangular graphene flakes, spherical fullerenes of size $L<10$ nm) on the surface of a thermalized graphene sheet lying on a flat substrate can be…
The temperature dependence of the dynamics of water inside microporous activated carbon fibers (ACF) is investigated by means of incoherent elastic and quasi- elastic neutron scattering techniques. The aim is to evaluate the effect of…
Neural systems can be modeled as networks of functionally connected neural elements. The resulting network can be analyzed using mathematical tools from network science and graph theory to quantify the system's topological organization and…
The characterization of nanostructured surfaces with sensitivity in the sub-nm range is of high importance for the development of current and next generation integrated electronic circuits. Modern transistor architectures for e.g. FinFETs…
Multifunctional coatings are central for information, biomedical, transportation and energy technologies. These coatings must possess hard-to-attain properties and be scalable, adaptable, and sustainable, which makes layer-by-layer assembly…
The wear-driven structural evolution of nanocrystalline Cu was simulated with molecular dynamics under constant normal loads, followed by a quantitative analysis. While the microstructure far away from the sliding contact remains unchanged,…
As silver nanowire (AgNW) networks reach increasing technological maturity, research efforts are progressively shifting toward their integration into functional devices. In this context, it is essential to assess how thin film coating…
The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be either beneficial or detrimental. Experimentally, it has been…
The cytoskeleton of eukaryotic cells provides mechanical support and governs intracellular transport. These functions rely on the complex mechanical properties of networks of semiflexible protein filaments. Recent theoretical interest has…
Brown dwarfs and exoplanets provide unique atmospheric regimes that hold information about their formation routes and evolutionary states. Modelling mineral cloud particle formation is key to prepare for missions and instruments like…
Membrane ultrafiltration (UF) is a pressure driven process allowing for the separation and enrichment of protein solutions and dispersions of nanosized microgel particles. The permeate flux and the near-membrane concentration-polarization…
Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic…