Search results for "Equilibrium thermodynamic"

Fast relaxation phenomena and slow mode in extended thermodynamics of superfluids

2003

A macroscopic monofluid model of liquid helium II which is based on extended thermodynamics was formulated in previous works, both in the presence and in the absence of dissipative phenomena. In all these studies, the time evolution of the nonequilibrium stress tensor was neglected, putting the relaxation times @t"0 and @t"2 of the nonequilibrium pressure and of the stress deviator equal to zero. In this work, the time evolution of these fields is not neglected and the complete model with 14 fields is studied, in the linear approximation. The propagation of waves is studied and a dispersion relation of degree 14 is obtained. The solutions of this equation are carried out, perturbing the sol…

Electronic transport in molecular junctions : The generalized Kadanoff–Baym ansatz with initial contact and correlations

2021

The generalized Kadanoff-Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green's functions. For finite systems the limitation of neglecting initial correlations in the conventional GKBA approach has recently been overcome [Phys. Rev. B 98, 115148 (2018)]. However, in the context of quantum transport the contacted nature of the initial state, i.e., a junction connected to bulk leads, requires a further extension of the GKBA approach. In this work, we lay down a GKBA scheme which includes initial correlations in a partition-free setting. In practice, this means that the equilibration of the …

Transport coefficients in desalting processes by electrodialysis

2011

Abstract In this work a thermodynamic analysis on the transport equations in the processes of electrodiffusion (EF) and electrodialysis (ED) has been developed. The transport equations are classified in two sets according to the information they contain: i ) fundamental and ii ) complementary. We determine that there are four fundamental transport coefficients needed to characterize these membrane systems. We also conclude that this number is not reduced to three when the Onsager reciprocal relation (ORR) is assumed. I have also obtained a new expression for the concentration rate in EF and ED processes from the mass and volume balance. This relation provides a new way for evaluating the ap…

An Interfacial Thermodynamic Model for the Oxidation Kinetics of a Metal: Epitaxial Stress Effects

2004

Coupled Modelling of ZrO 2 /α-Zr(O) Layers Growth under Thermal and Mechanical Gradients

2019

The oxidation process of a nuclear reactor fuel rod clad made of zirconium is simulated. It is assumed that the oxygen is transported by anionic diffusion in the zirconia layer (ZrO2). Part of this oxygen reacts at the interface between the zirconia layer and the metal, while the rest diffuses in the oxygen-enriched metal volume (α-Zr(O)) to the core of the metal by an interstitial mechanism. The model is based on the thermodynamics of irreversible processes and takes into account the influence of driving forces on the oxygen migration in the metal such as the oxygen concentration gradient, the temperature gradient [1] and the mechanical stress gradient [2]. The growth of both ZrO2 and α-Zr…

Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres

2015

The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from this data effective non-equilibrium values for the interfacial free energy between the emerging bcc-nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory. A strictly linear increase of the interfacial free energy was observed as a function of increased meta-stability. Here, we further analyze this data for five aqueous suspensions of charg…

Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…

2016

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.

Exploring fast proton transfer events associated with lateral proton diffusion on the surface of membranes

2019

Proton diffusion (PD) across biological membranes is a fundamental process in many biological systems, and much experimental and theoretical effort has been employed for deciphering it. Here, we report on a spectroscopic probe, which can be tightly tethered to the membrane, for following fast (nanosecond) proton transfer events on the surface of membranes. Our probe is composed of a photoacid that serves as our light-induced proton source for the initiation of the PD process. We use our probe to follow PD, and its pH dependence, on the surface of lipid vesicles composed of a zwitterionic headgroup, a negative headgroup, a headgroup that is composed only from the negative phosphate group, or…

Thermodynamics: Classical Framework

2016

This chapter starts with a summary of the thermodynamic potentials and the relationships between them which are obtained from Legendre transformation. This is followed by an excursion to some important global properties of materials such as specific heat, expansion coefficients and others. The thermodynamic relations provide the basis for a discussion of continuous changes of state which are illustrated by the Joule-Thomson effect and the Van der Waals gas. These are models which are more realistic than the ideal gas. The discussion of Carnot cycles leads to and illustrates the second and third laws of thermodynamics. The chapter closes with a discussion of entropy as a concave function of …