Entropy and thermalization of particles in liquids

Abstract

We describe the entropy of liquids in the context of kinetic theory of dense gases. In the equilibrium regime the statistical entropy has an explicit dependence of the pair correlation function. In order to test the entropy functional, we use the Morse potential to reproduce experimental pair correlation functions of liquid sodium, using the molecular dynamics technique. With this information, we can compare the theoretical entropy with experimental thermodynamic data. On the other hand, from the nonequilibrium point of view, we discuss the entropy-increase-law analyzing the entropy balance equation. The entropy production due to the molecular diffusion processes displays an upper bound which is proportional to the so-called Fisher information. In the regime at which the one-particle distribution function only depends on particles momentum and time, we show that the factor of proportionality which appears in the upper bound is essentially the time integral of the force autocorrelation function between particles. Besides the parameters of the interparticle potential found through molecular dynamics simulations, we find the time scale of particles’ thermalization and therefore the approach to equilibrium for the system.

Influence of Interionic Correlations on the Free Energy of Charged Interfaces: A Direct Derivation from (N,V,T) Monte Carlo Simulations

“…neutralized by monovalent counterions). This direct entropy derivation, by including second-order contributions, was already successfully applied to describe the thermodynamic behavior of other condensed phases (liquid sodium, 31 bulk water, 32 Lennard-Jones fluids 33 ). To our knowledge, this approach is used for the first time for the quantification of the stability of charged interfaces.…”

Фазовий Перехід Першого Роду В Рамках Коміркової Моделі Плину: Області Зміни Хімічного Потенціалу Та Відповідні Густини

“…In some cases, modifications of the Morse function were made [23][24][25][26] in order to improve the numerical results. Although the Morse potential was traditionally used to model covalently bound diatomic molecules [27][28][29], it is also applied to estimate non-bounding interactions [30,31]. This potential is qualitatively similar to the Lennard-Jones potential, but they are quite different from the quantitative point of view.…”

Study of Thermodynamically Inspired Quantities for Both Thermal and External Colored Non-Gaussian Noises Driven Dynamical System

“…The relaxation behavior of the stochastic processes can be understood using information entropy S . Now the information entropy becomes a focal theme in the field of stochastic processes [25][26][27][28] . In 27 the authors have been studied the transition from the slow-wave sleep to the rapid-eye-movement sleep in terms of the information entropy.…”