相关论文: Locally preferred structures and many-body static …

If a liquid is cooled rapidly to form a glass, its structural relaxation becomes retarded, producing a drastic increase in viscosity. In two dimensions, strong long-wavelength fluctuations persist, even at low temperature, making it…

Using molecular dynamics calculations and the Voronoi tessellation, we study the evolution of the local structure of a soft-sphere glass versus temperature starting from the liquid phase at different quenching rates. This study is done for…

We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…

Supercooled liquids are kinetically trapped materials in which the transition to a thermodynamically more stable state with long-range order is strongly suppressed. To assess the glass-forming abilities of a liquid empirical rules exist,…

When a liquid freezes, a change in the local atomic structure marks the transition to the crystal. When a liquid is cooled to form a glass, however, no noticeable structural change marks the glass transition. Indeed, characteristic features…

We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…

Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…

We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…

On the basis of microscopic statistical mechanics of simple liquids the orientational interaction between clusters consisting of a particle and its nearest neighbors is estimated. It is shown that there are ranges of density and temperature…

We discuss the spatiotemporal behavior of local density and its relation to dynamical heterogeneity in a highly supercooled liquid by using molecular dynamics simulations of a binary mixture with different particle sizes in two dimensions.…

The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…

Isomorphs are lines in the density-temperature plane of certain "strongly-correlating" or "Roskilde simple" liquids where two-point structure and dynamics have been shown to be close to identical up to a scale transformation. Here we…

We investigate the heterogeneous dynamics in a model, where chemical gelation and glass transition interplay, focusing on the dynamical susceptibility. Two independent mechanisms give raise to the correlations, which are manifested in the…

The effective pair potentials of liquid nickel have been derived by means of the inverse self-consistent method from the experimental diffraction data. The potentials provide highly accurate coincidence of experimental and simulated…

Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…

The mode-coupling theory of the glass transition treats the dynamics of supercooled liquids in terms of two-point density correlation functions. Here we consider a generalized, hierarchical formulation of schematic mode-coupling equations…

Liquid-state theory, computer simulation, and numerical optimization are used to investigate the extent to which positional correlations of a hard-sphere fluid--as characterized by the radial distribution function and the two-particle…

We review the Random First Order Transition Theory of the glass transition, emphasizing the experimental tests of the theory. Many distinct phenomena are quantitatively predicted or explained by the theory, both above and below the glass…

In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…

We introduce time correlation functions between Inherent Structures (IS) of a supercooled liquid. We show that these functions are useful to relate the slowing down of the dynamics to the structure of the energy landscape near the glass…