相关论文: Mapping the magic numbers in binary Lennard-Jones …

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…

Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures 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…

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…

We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…

Process of relaxation of Lennard-Jones cluster with an intrinsic pore was investigated by molecular dynamics method for different phase states of an initial cluster. Strong dependence of pore relaxation character on the initial cluster…

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…

A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains…

We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…

Recently the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into ${\rm MgZn_2}$ phase crystals in lengthy Molecular Dynamics simulations. We present Molecular Dynamics simulations of a modified Kob-Andersen…

We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied…

We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…

A popular method for selecting the number of clusters is based on stability arguments: one chooses the number of clusters such that the corresponding clustering results are "most stable". In recent years, a series of papers has analyzed the…

We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by…

We examine in detail the causes of the structural transitions that occur for those small Lennard-Jones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct…

We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work…

The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce…

The majority of star formation results in binaries or higher multiple systems, and planets in such systems are constrained to a limited range of orbital parameters in order to remain stable against perturbations from stellar companions.…

We study binary mixtures of ultra-cold atoms, confined to one dimension in an optical lattice, with commensurate densities. Within a Luttinger liquid description, which treats various mixtures on equal footing, we derive a system of…

We explore phase behaviour of a binary colloidal system under external spatially periodic modulation. We perform Monte Carlo simulation on a binary mixture of big and small repulsive Lennard-Jones particles with diameter ratio 1:2. We…