Related papers: Competing thermodynamic and dynamic factors select…
The formation of gold nanowires in vacuum at room temperature reveals a periodic spectrum of exceptionally stable diameters. This is identified as shell structure similar to that which was recently discovered for alkali metals at low…
Active nematics are out-of-equilibrium systems in which energy injection at the microscale drives emergent collective behaviors, from spontaneous flows to active turbulence. While the dynamics of these systems have been extensively studied,…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
Nanoparticles introduced in living cells are capable of strongly promoting the aggregation of peptides and proteins. We use here molecular dynamics simulations to characterise in detail the process by which nanoparticle surfaces catalyse…
The ability to design and control the spin and charge order of low dimensional materials on the molecular scale offers an intriguing pathway towards the miniaturization of spintronic technology towards the nanometer scale. In this work, we…
The thermal stabilization of thin gold nanowires with a diameter of about 2 nm by surfactants is investigated by means of classical molecular dynamics simulations. While the well-known melting point depression leads to a much lower melting…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, we use atomic-scale (Molecular Dynamics) and continuous (Finite Elements)…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
Atomistic simulations are performed to study the statistical mechanical property of gold nanoparticles. It is demonstrated that the yielding behavior of gold nanoparticles is governed by dislocation nucleation around surface steps. Since…
Gold nanoparticle assemblies show a strong plasmonic response due to the combined effects of the individual nanoparticles' plasmon modes. Increasing the number of nanoparticles in structured assemblies leads to significant shifts in the…
Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
Cellular decision-making based on information received from the external environment is frequently initiated by transmembrane receptors. These receptors are known to propagate such information by triggering a series of irreversible,…
With exquisite precision and reproducibility, cells orchestrate the cooperative action of thousands of nanometer-sized molecular motors to carry out mechanical tasks at much larger length scales, such as cell motility, division and…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…