相关论文: Potential Energy Landscape Equation of State

Using the inherent structure formalism originally proposed by Stillinger and Weber [Phys. Rev. A 25, 978 (1982)], we generalize the thermodynamics of an energy landscape that has an ideal glass transition and derive the consequences for its…

The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for…

The equation of state for a liquid in equilibrium, written in the potential energy landscape formalism, is generalized to describe out-of-equilibrium conditions. The hypothesis that during aging the system explores basins associated to…

We calculate the statistical properties of the energy landscape of a minimal model for strong network-forming liquids. Dynamics and thermodynamic properties of this model can be computed with arbitrary precision even at low temperatures. A…

The techniques which allow the numerical evaluation of the statistical properties of the potential energy landscape for models of simple liquids are reviewed and critically discussed. Expressions for the liquid free energy and its…

It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure which defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to…

We report an exhaustive numerical study of the statistical properties of the potential energy landscape of TIP4P/2005, one of the most accurate rigid water models. We show that, in the region where equilibrated configurations can be…

Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005…

We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square well potential,…

We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…

We examine the Stillinger-Weber analysis of the potential energy landscape for its stability and conclude that it does not provide a stable description of the system as the free energy slope and curvature vanish simultaneously. An…

Hard-sphere models exhibit many of the same kinds of supercooled-liquid behavior as more realistic models of liquids, but the highly non-analytic character of their potentials makes it a challenge to think of that behavior in…

We explore whether the topology of energy landscapes in chemical systems obeys any rules and what these rules are. To answer this and related questions we use several tools: (i)Reduced energy surface and its density of states, (ii)…

Using the potential energy landscape formalism we show that, in the temperature range in which the dynamics of a glass forming system is thermally activated, there exists a unique set of "basis glass states" each of which is confined to a…

In principle, all of the dynamical complexities of many-body systems are encapsulated in the potential energy landscapes on which the atoms move - an observation that suggests that the essentials of the dynamics ought to be determined by…

How useful it is to think about the potential energy landscape of a complex many-body system depends in large measure on how direct the connection is to the system's dynamics. In this paper we show that, within what we call the potential…

We carefully investigate the two fundamental assumptions in the Stillinger-Weber analysis of the inherent structures (IS's) in the energy landscape and come to conclude that they cannot be validated. This explains some of the conflicting…

We review the inherent structure thermodynamical formalism and the formulation of an equation of state for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show…

The concept of fragility provides a possibility to rank different supercooled liquids on the basis of the temperature dependence of dynamic and/or thermodynamic quantities. We recall here the definitions of kinetic and thermodynamic…

We have considered a model of a small finite system with internal particles and surface degrees of freedom. All the main statistical distributions were explicitly obtained, on a pre thermodynamic limit basis. The concept of temperature or…