Search results for "THERMODYNAMICS"

Thermodynamic stability of non-stoichiometric SrFeO 3−δ : a hybrid DFT study

2019

SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and electrochemical applications, including cathodes for solid oxide fuel cells and permeation membranes. Its properties strongly depend on oxygen non-stoichiometry. Ab initio hybrid functional approach was applied here for a study of thermodynamic stability of a series of SrFeO3-δ compositions with several non-stoichiometries δ, ranging from 0 to 0.5 (SrFeO3 - SrFeO2.875 - SrFeO2.75 - SrFeO2.5) as the function of temperature and oxygen pressure. The results obtained by consid…

Thermodynamics of ABO3-Type Perovskite Surfaces

2011

The ABO3-type perovskite manganites, cobaltates, and ferrates (A= La, Sr, Ca; B=Mn, Co, Fe) are important functional materials which have numerous high-tech applications due to their outstanding magnetic and electrical properties, such as colossal magnetoresistance, half-metallic behavior, and composition-dependent metal-insulator transition (Coey et al., 1999; Haghiri-Gosnet & Renard, 2003). Owing to high electronic and ionic conductivities. these materials show also excellent electrochemical performance, thermal and chemical stability, as well as compatibility with widely used electrolyte based on yttrium-stabilized zirconia (YSZ). Therefore they are among the most promising materials as …

Entropy, transverse entropy and partitions of unity

1994

AbstractThe topological entropy of a transformation is expressed in terms of partitions of unity. The transverse entropy of a flow tangential to a foliation is defined and expresed in a similar way. The geometric entropy of a foliation of a Riemannian manifold is compared with the transverse entropy of its geodesic flow.

The reconstitution of human C1, the first complement component Binding of C1r and C1s to C1q influences the C1q conformation

1981

Thermal solitons in nanotubes

2022

Starting from a recent proposal of a nonlinear Maxwell-Cattaneo equation for the heat transport with relaxational effects at nanoscale, in a special case of thermal-wave propagation we derive a nonlinear Schrodinger equation for the amplitudes of the heatflux perturbation. The complete integrability of the obtained equation is investigated in order to prove the existence of infinite conservation laws, as well as the existence of infinite exact solutions. In this regards, we have considered the simplest nontrivial solutions, namely, the bright and dark (thermal) solitons, which may be interesting for energy transport and for information transmission in phononic circuits. (c) 2022 Elsevier B.…

Optimal design of flax fiber reinforced polymer composite as a lightweight component for automobiles from a life cycle assessment perspective

2019

The present study combines the generalized rule-of-mixture (ROM) model and the Ashby material selection method for the life cycle assessment (LCA) of flax fiber reinforced polymers (FRPs) and glass FRPs (GFRPs). The ROM model allows life cycle environmental impact predictions according to specific parameters of flax FRPs such as fiber format, volume fraction, manufacturing technique, and load-bearing capacity. The comparisons applied in this study are constructed on two common composite structures: mat panels and injection molded struts with equal stiffness and strength as the design criteria. On the one hand, the parametric LCA predicts that the equal strength design criterion for flax FRP…

Influence of drag and turbulence modelling on CFD predictions of solid liquid suspensions in stirred vessels

2014

Abstract Suspensions of solid particles into liquids within industrial stirred tanks are frequently carried out at an impeller speed lower than the minimum required for complete suspension conditions. This choice allows power savings which usually overcome the drawback of a smaller particle-liquid interfacial area. Despite this attractive economical perspective, only limited attention has been paid so far to the modelling of the partial suspension regime. In the present work two different baffled tanks stirred by Rushton turbines were simulated by employing the Eulerian-Eulerian Multi Fluid Model (MFM) along with either the Sliding Grid algorithm (transient simulations) or the Multiple Refe…

Solving a model for 1-D, three-phase flow vertical equilibrium processes in a homogeneous porous medium by means of a Weighted Essentially Non Oscill…

2013

Mathematical models of multi-phase flow are useful in some engineering applications like enhanced oil recovery, filtration of pollutants into subsurface, etc. In this work, we derive a mathematical model for the motion of one-dimensional three-phase flow in a porous medium under the condition of vertical equilibrium, which can be viewed as an extension of some two-phase flow models described in the literature. Our model involves a system of two partial differential equations in the form of viscous conservation laws, whose solutions may contain very sharp transitions. We show that a high-order/high resolution Weighted Essentially Non Oscillatory scheme is an appropriate tool to discretize th…

Some techniques for improving the resolution of finite difference component-wise WENO schemes for polydisperse sedimentation models

2014

Polydisperse sedimentation models can be described by a system of conservation laws for the concentration of each species of solids. Some of these models, as the Masliyah-Locket-Bassoon model, can be proven to be hyperbolic, but its full characteristic structure cannot be computed in closed form. Component-wise finite difference WENO schemes may be used in these cases, but these schemes suffer from an excessive diffusion and may present spurious oscillations near shocks. In this work we propose to use a flux-splitting that prescribes less numerical viscosity for component-wise finite difference WENO schemes. We compare this technique with others to alleviate the diffusion and oscillatory be…

Exploring chemical reactivity of complex systems with path-based coordinates: role of the distance metric.

2014

Path-based reaction coordinates constitute a valuable tool for free-energy calculations in complex processes. When a reference path is defined by means of collective variables, a nonconstant distance metric that incorporates the nonorthonormality of these variables should be taken into account. In this work, we show that, accounting for the correct metric tensor, these kind of variables can provide iso-hypersurfaces that coincide with the iso-committor surfaces and that activation free energies equal the value that would be obtained if the committor function itself were used as reaction coordinate. The advantages of the incorporation of the variable metric tensor are illustrated with the an…