相关论文: Entropic effects on the structure of Lennard-Jones…

We show that the vibrational entropy can play a crucial role in determining the equilibrium structure of clusters by constructing structural phase diagrams showing how the structure depends upon both size and temperature. These phase…

We study the structure-stability relationship of the Lennard-Jones (LJ) clusters from a point of view of vibrations. By assuming the size up to $N=1610$, we demonstrate that the $N$-dependence of the maximum vibrational frequency reflects…

We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions and interaction energies and present a publicly accessible database…

We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…

The influence of quadrupolar interactions on the structure of small clusters is investigated by adding a point quadrupole of variable strength to the Lennard-Jones potential. Competition arises between sheet-like arrangements of the…

Using molecular dynamics computer simulations we investigate the dependence of bulk properties of a Lennard-Jones glass on the cooling rate with which the glass was produced. By studying the clusters formed by the nearest neighbor shells of…

Molecular dynamics calculations of the vibrational behavior of atoms in a Lennard-Jones 147-atom cluster revealed that the relaxation and the stability of the collective vibration of atoms in the cluster depend on the extent of the…

In this paper, we investigate periodic vibrations of a group of particles with a dihedral configuration in the plane governed by the Lennard-Jones and Coulomb forces. Using the gradient equivariant degree, we provide a full topological…

We investigate solid-solid and solid-liquid transitions of elastic flexible off-lattice polymers with Lennard-Jones monomer-monomer interaction and anharmonic springs by means of sophisticated variants of multicanonical Monte Carlo methods.…

The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter…

Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…

The properties of small clusters can differ dramatically from the bulk phases of the same constituents. In equilibrium, cluster assembly has been recently explored, whereas out of equilibrium, the physical principles of clustering remain…

We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…

The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid…

Equation of state for systems with particles self-assembling into aggregates is derived within a mesoscopic theory combining density functional and field-theoretic approaches. We focus on the effect of mesoscopic fluctuations in the…

We investigate the effect of thermal fluctuations on the critical stress and the micro-structure of damage preceding macroscopic fracture of Lennard-Jones solids under a constant external load. Based on molecular dynamics simulations of…

We propose a method to determine the locally preferred structure of model liquids. This latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a…

Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ$_{38}$ while systematically varying adsorbate-surface well depth and Lennard-Jones size parameters. Evaluation of the…

We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we…

Phase transitions are one of the most interesting natural phenomena. For finite systems, one of the concerns in the topic is how to classify a specific transition as being of first, second, or even of a higher order, according to the…