Search results for "Non-Equilibrium thermodynamic"

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 …