Related papers: Locally preferred structure in simple atomic liqui…
We study the structure of inactive states in a prototypical model glass, the Kob-Andersen binary Lennard-Jones mixture. These inactive states are obtained by transition path sampling and are at dynamical phase coexistence with an active…
We investigate the static and dynamic properties of a weakly polydisperse hard sphere system in the deeply supercooled state, i.e. at densities higher than that corresponding to the mode-coupling transition. The structural analysis reveals…
In order to provide a formally correct thermodynamical description of inhomogeneous fluids valid on all length scales down to the classical limit we postulate that all extensive quantities have locally extensive analogues. We derive local…
We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…
Within the coexistence region between liquid and vapor the equilibrium pressure of a simulated fluid exhibits characteristic jumps and plateaus when plotted as a function of density at constant temperature. These features exclusively…
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.…
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…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…
The phenomenology of glass-forming liquids is often described in terms of their underlying, high-dimensional potential energy surface. In particular, the statistics of stationary points sampled as a function of temperature provides useful…
In trajectory space, dynamical heterogeneities in glass-forming liquids correspond to the emergence of a dynamical phase transition between an active phase poor in local structure and an inactive phase which is rich in local structure. We…
The properties of higher-index saddle points have been invoked in recent theories of the dynamics of supercooled liquids. Here we examine in detail a mapping of configurations to saddle points using minimization of $|\nabla E|^2$, which has…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
We consider the yielding under simple shear of a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. We recast this glassformer as an effective system of icosahedra…
Several commonly observed physical and biological systems are arranged in shapes that closely resemble an honeycomb cluster, that is, a tessellation of the plane by regular hexagons. Although these shapes are not always the direct product…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
Connecting the collective behavior of disordered systems with local structure on the particle scale is an important challenge, for example in granular and glassy systems. Compounding complexity, in many scientific and industrial…