Related papers: Adsorbate phase transitions on nanoclusters from n…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
The emergence upon cooling of an ordered solid phase from a liquid is a remarkable example of self-assembly, which has also major practical relevance. Here, we use a recently developed committor-based enhanced sampling method [Kang et al.,…
Conventional gas-liquid phase transitions feature a coexistence line that has a monotonic and positive slope in line with our intuition that cooling always leads to condensation. Here we study the inverse phenomenon, condensation of…
We study the dynamics of condensation of the inclusion process on a one-dimensional periodic lattice in the thermodynamic limit, generalising recent results on finite lattices for symmetric dynamics. Our main focus is on totally asymmetric…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
The dependency of the melting point of supported metal nanoclusters as function of clusters height is theoretically investigated in the framework of the uniform approach. The vacancy mechanism describing the melting point shift in…
We consider a system of spherical colloidal particles with a size polydispersity and use a simple van der Waals description in order to study the combined effect of both the polydispersity and the spatial non-uniformity induced by a planar…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
Particles with ligand-receptor contacts bind and unbind fluctuating "legs" to surfaces, whose fluctuations cause the particle to diffuse. Quantifying the diffusion of such "nanoscale caterpillars" is a challenge, since binding events often…
We investigate the solvent mediated interactions between nanoparticles adsorbed at a liquid-vapor interface in comparison to the solvent mediated interactions in the bulk liquid and vapor phases of a Lennard-Jones solvent. Molecular…
We examine the reversible adsorption of hard spheres on a random site surface in which the adsorption sites are uniformly and randomly distributed on a plane. Each site can be occupied by one solute provided that the nearest occupied site…
We present the first application of a Nested Sampling algorithm to explore the high-dimensional phase space of particle collision events. We describe the adaptation of the algorithm, designed to perform Bayesian inference computations, to…
The monolayer adsorption process of interacting binary mixtures of species $A$ and $B$ on square lattices is studied through grand canonical Monte Carlo simulation in the framework of the lattice-gas model. Four different energies have been…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
For a system consisting of active soft spheres in three dimensions, we study the transition from a fluid where overlaps between particles can only occur for a short time after a collision to a state where clusters of overlapping particles…
The origin of the non commutativity of the limits $t \to \infty$ and $N \to \infty$ in the dynamics of first order transitions is investigated. In the large-N model, i.e. $N \to \infty$ taken first, the low temperature phase is…
The absorption-ablation-excitation mechanism in laser-cluster interactions is investigated by measuring Rayleigh scattering of aerosol clusters along with atomic emission from phase-selective laser-induced breakdown spectroscopy (PS-LIBS).…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
We perform extensive simulations of $10^4$ Lennard-Jones particles to study the effect of particle size dispersity on the thermodynamic stability of two-dimensional solids. We find a novel phase diagram in the dispersity-density parameter…