Related papers: Changing shapes in the nanoworld
In this paper we study crumpled surfaces through Monte Carlo Simulations. The crumpled surface is represented by a cluster of spins pointing up and spins pointing down represent the air both inside and around the surface. We follow the time…
We simulate the sintering of particle aggregates due to surface diffusion. As a method we use Kinetic Monte-Carlo simulations in which elasticity can explicitly be taken into account. Therefore it is possible to investigate the shape…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
The finite size and interface effects on equilibrium crystal shape (ECS) have been investigated for the case of a surface free energy density including step stiffness and inverse-square step-step interactions. Explicitly including the…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to $128^2$ nodes. We impose free boundary conditions. The free energy is a gaussian…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…
Hyperpolarized nanoparticles (NPs) offer high polarization levels with room temperature relaxation times exceeding half an hour. In this work, we demonstrate that the achievable hyperpolarization enhancement and relaxation (decay) time at…
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a `cascade' of isostructural phase transitions can occur between states whose site occupancy…
We use a hybrid Monte Carlo algorithm to simulate the shaking of spheres at different vibrational amplitudes, and find that spontaneous crystallisation occurs in specific dynamical regimes. Several crystallising transitions are typically…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
Despite major advances in the understanding of the formation and dynamics of nano-clusters in the past decades, theoretical bases for the control of their shape are still lacking. We investigate strategies for driving fluctuating…
Nanometer copper ferrite, as a kind of nanometer particle with catalytic activity, and its photothermal and magnetothermal effects as ferrite, can be widely used in different fields. It is a general way to obtain the nano effect of the…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
We calculate analytically the phase diagram of a two-dimensional square crystal and its wrapped version with defects under external homogeneous stress as a function of temperature using a simple elastic lattice model that allows for defect…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a…
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…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical…