Related papers: Entropy of Liquids and Glasses from Recurring Stru…
Configurational entropy is an important factor in the free energy change of many macromolecular recognition and binding processes, and has been intensively studied. Despite great progresses that have been made, the global sampling remains…
Entropy production in stochastic mechanical systems is examined here with strict bounds on its rate. Stochastic mechanical systems include pure diffusions in Euclidean space or on Lie groups, as well as systems evolving on phase space for…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of the total entropy of the system. This is valid across truly…
We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to…
We study entropy-bounded computational geometry, that is, geometric algorithms whose running times depend on a given measure of the input entropy. Specifically, we introduce a measure that we call range-partition entropy, which unifies and…
We derive the law of entropy non-decrease directly from the Kelvin-Planck principle for simple and compound systems without using the Clausius inequality. A key of the derivation is a new formulation of entropy in terms of work by a Carnot…
The entropy conservative/stable algorithm of Friedrich~\etal (2018) for hyperbolic conservation laws on nonconforming p-refined/coarsened Cartesian grids, is extended to curvilinear grids for the compressible Euler equations. The primary…
We compute the temperature-dependent barrier for alpha-relaxations in several liquids, without adjustable parameters, using experimentally determined elastic, structural, and calorimetric data. We employ the random first order…
We present an algorithm to estimate the configurational entropy $S$ of a polymer. The algorithm uses the statistics of coincidences among random samples of configurations and is related to the catch-tag-release method for estimation of…
We combine population annealing Monte Carlo and several thermodynamic integration techniques to measure equilibrium vibrational and configurational entropies in the metastable fluid regime beyond the dynamic glass transition. We obtain…
We develop the framework of classical Observational entropy, which is a mathematically rigorous and precise framework for non-equilibrium thermodynamics, explicitly defined in terms of a set of observables. Observational entropy can be seen…
As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can…
Two qualitatively different ways of driving a physical system out of equilibrium, time-dependent and non-conservative forcing, are reflected by the decomposition of the system's entropy production into excess and housekeeping parts. We show…
High-order accurate, $\textit{entropy stable}$ numerical methods for hyperbolic conservation laws have attracted much interest over the last decade, but only a few rigorous convergence results are available, particularly in multiple space…
We study the growing time scales and length scales associated with dynamical slow down for a realistic glass former, using computer simulations. We perform finite size scaling to evaluate a length scale associated with dynamical…
By using the Jacobi metric of the configuration space, and assuming ergodicity, we calculate the Boltzmann entropy $S$ of a finite-dimensional system around a non-degenerate critical point of its potential energy $V$. We compare $S$ with…
Entropy principles based on thermodynamic consistency requirements are widely used for constitutive modeling in continuum mechanics, providing physical constraints on a priori unknown constitutive functions. The well-known M\"uller-Liu…
Entanglement entropy in topologically ordered matter phases has been computed extensively using various methods. In this paper, we study the entanglement entropy of topological phases in two-spaces from a new perspective---the perspective…
The coefficient of the logarithmic term in the entropy on even spheres is re-computed by the local technique of integrating the finite temperature energy density up to the horizon on static d--dimensional de Sitter space and thence finding…