相关论文: Inherent Structure Entropy of Supercooled Liquids

In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…

Calculations of the thermodynamical properties of a supercooled liquid confined in a matrix are performed with an inherent structure analysis. The liquid entropy is computed by means of a thermodynamical integration procedure. The…

We analyze one thousand independent equilibrium trajectories of a system of 155 Lennard Jones particles to separate in a model-free approach the role of temperature and the role of the explored potential energy landscape basin depth in the…

The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid samples, has recently been applied extensively to the study of…

Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…

Framing the glass formation within standard statistical mechanics is an outstanding problem of condensed matter theory. To provide new insight, we investigate the structural properties of the Lennard-Jones fluid in the very-low temperature…

In this work, we study the nature of transitions between inherent structures of a two-dimensional model supercooled liquid. We demonstrate that these transitions occur predominately along a small number of directions on the energy…

We study thermodynamic and dynamic properties of a rigid model of the fragile glass forming liquid orthoterphenyl. A system of N=343 molecules is considered in a wide range of densities and temperatures, reaching simulation times up to 1…

We provide a consistent statistical-mechanical treatment for describing the thermodynamics and the structure of fluids embedded in the hyperbolic plane. In particular, we derive a generalization of the virial equation relating the bulk…

The liquid and supercooled states of water show a series of anomalies whose nature is debated. A key role is attributed to the formation of structural aggregates induced by critical phenomena occurring deep in the supercooled region; the…

We present a large-scale (36000-particle) computational study of the "inherent structures" (IS) associated with equilibrium, two-dimensional, one-component Lennard-Jones systems. Our results provide strong support both for the…

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…

We propose deformations of inherent structures as a suitable tool for detecting structural changes underlying the onset of cooperativity in supercooled liquids. The non-affine displacement (NAD) field resulting from the applied deformation…

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…

Below the onset temperature $T_\text{o}$, the equilibrium relaxation time of most glass-forming liquids exhibits glassy dynamics characterized by super-Arrhenius temperature dependence. In this supercooled regime, the relaxation dynamics…

Firstly, we calculate quantitatively decrease of entropy by the known formulas in the ordering phenomena and nucleation of thermodynamics of microstructure. They show again that a necessary condition of decrease of entropy in isolated…

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,…

In this paper, we present a study of supercooled liquids interacting with the Lennard Jones (LJ) potential and the corresponding purely repulsive (Weeks-Chandler-Andersen or WCA) potential, over a range of densities and temperatures, in…

The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…

Data-driven approaches to inferring the local structures responsible for plasticity in amorphous materials have made substantial contributions to our understanding of the failure, flow, and rearrangement dynamics of supercooled fluids. Some…