相关论文: Structural relaxation in atomic clusters: Master e…

Understanding regional dynamical structures in the sea is fundamental to characterize energy transfer and transport properties, with implications in physical and biogeochemical modeling and characterization. In this work, we study the…

Properties of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form are investigated numerically. A considerable number of glassy local…

We report the results of a molecular dynamics simulation of a supercooled binary Lennard-Jones mixture. By plotting the self intermediate scattering functions vs. rescaled time, we find a master curve in the $\beta$-relaxation regime. This…

We numerically study the zero-temperature relaxation dynamics of several glass-forming models to their inherent structures, following quenches from equilibrium configurations sampled across a wide range of initial temperatures. In a…

By extending the concept of diffusion to the potential energy landscapes (PELs), we introduce the mean-squared energy difference (MSED) as a novel quantity to investigate the intrinsic properties of glass. MSED can provide a clear…

The complexity and unpredictability of postbuckling responses in even simple thin shells have raised great challenges to emerging technologies exploiting buckling transitions. Here we comprehensively survey the buckling landscapes to show…

We model an isothermal aggregation process of particles/atoms interacting according to the Lennard-Jones pair potential by mapping the energy landscapes of each cluster size $N$ onto stochastic networks, computing transition probabilities…

We present a newly developed scheme for atomic relaxations of magnetic supported clusters. Our approach is based on the full potential Korringa-Kohn-Rostoker Green's function method and the second moment tight-binding approximation for…

This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP…

The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…

Intermittent renewable energy resources like wind and solar pose great uncertainty of multiple time scales, from minutes to years, on the design and operation of power systems. Energy system optimization models have been developed to find…

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…

The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…

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…

We analyse the relationship between dynamics and configuration space structure of Ising spin glass systems. The exact knowledge of the structure of the low--energy landscape is used to study the relaxation of the system by random walk in…

After a general overview of some features of the relaxation dynamics of the Hamiltonian Mean Field model, its equilibrium thermodynamic properties are used to rephrase the out-of-equilibrium regime for energies below the critical point…

Molecular dynamics simulations of a Lennard-Jones binary mixture confined in a disordered array of soft spheres are presented. The single particle dynamical behavior of the glass former is examined upon supercooling. Predictions of mode…

In this article the configurational space of two simple protein models consisting of polymers composed of a periodic sequence of four different kinds of monomers is studied as a function of temperature. In the protein models, hydrogen bond…

We propose a way to analyze the landscape geometry explored by a glassy system after a quench solely based on time series of energy values recorded during a simulation. Entry and exit times for landscape `valleys' are defined operationally…

Understanding glass formation by quenching remains a challenge in soft condensed matter physics. Recent numerical studies on steepest descent dynamics, which is one of the simplest models of quenching, revealed that quenched liquids undergo…