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Atoms or pairs of ions picked up by probe tips used in dynamic force microscopy (DFM) can be strongly displaced and even hop discontinuously upon approach to the sample surface. The energy barriers for some of those hops are of the right…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
We study the evolution of step bunches on vicinal surfaces using a thermodynamically consistent step-flow model that (i) circumvents the quasistatic approximation that prevails in the literature by accounting for the dynamics of adatom…
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (C$_5$H$_6$N$_2$O$_2$) molecule on Cu(110) surface. In the most stable energetic…
Low-energy atomic impacts on the Ag(110) surface are investigated by molecular dynamics simulations based on reliable many-body semiempirical potentials. Trajectory deflections (steering) caused by the atom-surface interaction are observed,…
The confining effect of a spherical substrate inducing anchoring (normal to the surface) of rod-like liquid crystal molecules contained in a thin film spread over it has been investigated with regard to possible changes in the nature of the…
In a hybrid atom-optomechanical system, the optical coupling of a mechanical mode of a nanomembrane in an optical cavity with a distant interacting atom gas permits highly non-classical quantum many-body states. We show that the mechanical…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
We propose and analyze a scheme to interface individual neutral atoms with nanoscale solid-state systems. The interface is enabled by optically trapping the atom via the strong near-field generated by a sharp metallic nanotip. We show that…
The hypersphere model is a simple one-parameter model of the potential energy landscape of viscous liquids, which is defined as a percolating system of same-radius hyperspheres randomly distributed in $\mathbb{R}^{3N}$ in which $N$ is the…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
We study several one dimensional step flow models. Numerical simulations show that the slope of the profile exhibits scaling in all cases. We apply a scaling ansatz to the various step flow models and investigate their long time evolution.…
In the approach of biomolecules to a nanopore, it is essential to capture the effects of hydrodynamic anisotropy of the molecules and the near-wall hydrodynamic interactions which hinder their diffusion. We present a detailed theoretical…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…
The study of diffusion and low frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and the substrate-substrate interactions. In…
We study a particle system with hopping (random walk) dynamics on the integer lattice $\mathbb Z^d$. The particles can exist in two states, active or inactive (sleeping); only the former can hop. The dynamics conserves the number of…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
Nanoscale topographic features of solid surfaces can induce complex metastable behavior in colloidal and multiphase systems. Recent studies on single microparticle adsorption at liquid interfaces have reported a crossover from fast…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…