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Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…

Atomic-precision advanced manufacturing enables the placement of dopant atoms within $\pm$1 lattice site in crystalline Si. However, it has recently been shown that reaction kinetics can introduce uncertainty in whether a single donor will…

Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…

Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…

Particle simulations confined by sharp walls usually develop an oscillatory density profile. For some applications, most notably soft matter liquids, this behavior is often unrealistic and one expects a monotonic density climb instead. To…

We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…

The structural features of polystyrene brushes grafted on spherical silica nanoparticles immersed in polystyrene are investigated by means of a Monte Carlo methodology based on polymer mean field theory. The nanoparticle radii (either 8 nm…

The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…

The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…

Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…

While recent efforts have shown how local structure plays an essential role in the dynamic heterogeneity of homogeneous glass-forming materials, systems containing interfaces such as thin films or composite materials remain poorly…

The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall…

We report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis…

Engineering strain critically affects the properties of materials and has extensive applications in semiconductors and quantum systems. However, the deployment of strain-engineered nanocatalysts faces challenges, particularly in maintaining…

We consider the penetration dynamics of a vertical cylinder into a dry granular medium subjected to successive impacts. The depth of the impactor below the free surface $z_N$ first evolves linearly with the impact number $N$ and then…

Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…

Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as…

Atomic cluster-based networks represent a promising architecture for the realization of neuromorphic computing systems, which may overcome some of the limitations of the current computing paradigm. The formation and breakage of synapses…

Because final properties of nanoscale polymeric structures are largely determined by the solid-state microstructure of the confined polymer, it is imperative not only to understand how the microstructure of polymers develops under nanoscale…