Configurational entropy dynamics

More detailed theoretical approaches which have merit are the configurational entropy model of Gibbs et al. [65, 66] and dynamic bond percolation (DBP) theory [67], a microscopic model specifically adapted by Ratner and co-workers to describe long-range ion transport in polymer electrolytes. 

We have seen that the cooperative region, which represents a nominal dynamical unit of liquid, is of rather modest size, resulting in observable fluctuation effects. Xia and Wolynes [45] computed the relaxation barrier distribution. The configurational entropy must fluctuate, with the variance given by the usual expression [77] 5Sc) ) = Cp barrier height for a particular region is directly related to the local density of states, and hence to... 

One of the most convincing tests of the AG relationship appeared in the work of Scala et al.92 for the SPC/E model of water,57 which is known to reproduce many of water s distinctive properties in its super-cooled liquid state qualitatively. In this study, the dynamical quantity used to correlate with the configurational entropy was the self-diffusivity D. Scala et al. computed D via molecular dynamics simulations. The authors calculated the various contributions to the liquid entropy using the methods described above for a wide range of temperature and density [shown in Figure 12(a-c)]. 

Liquids. V. On the Link between Molecular Dynamics and Configurational Entropy. 

A. Crisanti and E. Ritort, Inherent structures, configurational entropy and slow glassy dynamics. J. Phys. (Condensed Matter) 14, 1381-1395 (2002). 

Free volume Configurational entropy Coupling model Conventional thermodynamics Statistical thermodynamics Molecular dynamics Fox et al. (1955) Di Marzio (1964) Ngai et al. (1986)... 

This method avoids the convergence and accuracy problems of molecular dynamics or Monte Carlo simulations of systems containing explicit solvent molecules, by evaluating the electrostatic free energy of just one solute conformation surrounded by a dielectric continuum, and by adding the surface term and an estimate of the loss of the configurational entropy upon binding.77... 

The replica theory is another microscopic theory of the glass transition. Inspired by the spin glass theory,230 it lends some justification to the configurational entropy theory.216 However, details of the evolution of the dynamic susceptibility are less worked out. 

Generally speaking, the degrees of freedom in many-body systems, such as Ar7, are too many to analyze the phase-space dynamics, and only limited methods originally developed to investigate chaotic systems with a few degrees of freedom can be applicable for the analysis. Seko et al. calculated the phase volume—that is, the configuration entropy—of Ar7 and proposed a new concept of the temperature in micro-clusters based on this phase volume [17], A phase-space analysis seems to be prospective even for many-body systems, such as Ar7. However, most of the currently available methods concern statistical properties. The methods and quantities that are directly related to the dynamics are expected for a detailed analysis. 

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