A phase-field model for quasi-incompressible solid–liquid transitions

According to a unified thermodynamic scheme, we derive the general kinetic equation ruling the phase-field evolution in a binary quasi-incompressible mixture for both transition and separation phenomena. When diffusion effects are negligible in comparison with source and production terms, a solid–liquid phase transition induced by temperature and pressure variations is obtained. In particular, we recover the explicit expression of the liquid–pressure curve separating the solid from the liquid stability regions in the pressure–temperature plane. Consistently with physical evidence, its slope is positive (negative) for substances which compress (expand) during the freezing process.     

Important aspects in the formulation of solid–fluid debris-flow models. Part I. Thermodynamic implications

This article points at some critical issues which are connected with the theoretical formulation of the thermodynamics of solid–fluid mixtures of frictional materials. It is our view that a complete thermodynamic exploitation of the second law of thermodynamics is necessary to obtain the proper parameterizations of the constitutive quantities in such theories. These issues are explained in detail in a recently published book by Schneider and Hutter (Solid–Fluid Mixtures of Frictional Materials in Geophysical and Geotechnical Context, 2009), which we wish to advertize with these notes. The model is a saturated mixture of an arbitrary number of solid and fluid constituents which may be compressible or density preserving, which exhibit visco-frictional (visco-hypoplastic) behavior, but are all subject to the same temperature. Mass exchange between the constituents may account for particle size separation and phase changes due to fragmentation and abrasion. Destabilization of a saturated soil mass from the pre- and the post-critical phases of a catastrophic motion from initiation to deposition is modeled by symmetric tensorial variables which are related to the rate independent parts of the constituent stress tensors.     

Thermodynamic and kinetic mechanism of phase transformation of levofloxacin hydrochloride

In this work, thermodynamic and kinetic factors that affect formation and phase transformation process of different solid forms of levofloxacin hydrochloride were investigated in detail. Dynamic vapor sorption experiments (DVS) and varying temperature-powder X-ray diffraction (VT-PXRD) experiments were carried out to study moisture-dependent stability, thermal stability as well as the transformation process between Form I and Form II. Critical water activities of levofloxacin hydrochloride were determined in temperature range of 5.0–45.0 °C. Raman spectroscopy was applied to in situ monitor the temperature-induced phase transformation and the hydration process of levofloxacin hydrochloride, and one possible mechanism consisting of multiple chemical equilibria was proposed to analyze the effect of thermodynamic and kinetic factors on the formation and transformation of different solid forms. Results show that the anhydrate, Form II would transform to the monohydrate, Form I more easily with the increasing water content. And the transition point moves toward higher water contents as the temperature increases. The results suggested that, except for thermodynamic factors, kinetic factors also play an essential role in controlling the solid forms of polymorphic compounds.     

Numerical Simulation of Drying of a Saturated Deformable Porous Media by the Lattice Boltzmann Method

A numerical study is reported here to investigate the drying of saturated deformable porous rectangular plate based on the Darcy–Brinkman extended model. All walls of the plate are maintained to a convective heat flux as well as the top and bottom faces are also subjected to a mass flux. The model for the energy transport is based on the local thermodynamic equilibrium between the fluid and the solid phases. The lattice Boltzmann method is used for solving the governing differential equations system. A comprehensive analysis of the influence of the Poisson’s coefficient, the Young’s modulus and the permeability on macroscopic fields is investigated throughout this work.     

A micromechanics-based thermodynamic formulation of isotropic damage with unilateral and friction effects

This paper is devoted to micromechanical modeling of isotropic damage in brittle materials. The damaged materials will be considered as heterogeneous media composed of solid matrix weakened by isotropically distributed microcracks. The original contribution of the present work is to provide a proper micromechanical thermodynamic formulation for damage-friction modeling in brittle materials with the help of Eshelby’s solution to matrix-inclusion problems. The elastic and plastic strain energy involving unilateral effects will be fully determined. The condition of microcrack opening–closure transition will be determined in both strain-based and stress-based forms. The effect of spatial distribution of microcracks will also be taken into account. Further, the damage evolution law is formulated in a sound thermodynamic framework and inherently coupled with frictional sliding. As a first phase of validation, the proposed micromechanical model is finally applied to reproduce basic mechanical responses of ordinary concrete in compression tests.     

Ab initio investigation of a possible liquid–liquid phase transition in MgSiO3 at megabar pressures

We perform density functional molecular dynamics simulations of liquid and solid MgSiO₃ in the pressure range of 120–1600 GPa and for temperatures up to 20,000 K in order to provide new insight into the nature of the liquid–liquid phase transition that was recently predicted on the basis of decaying laser shock wave experiments [Phys. Rev. Lett. 108 (2012) 065701]. However, our simulations did not show any signature of a phase transition in the liquid phase. We derive the equation of state for the liquid and solid phases and compute the shock Hugoniot curves. We discuss different thermodynamic functions and by explore alternative interpretations of the experimental findings.     

Effects of Anisotropy and Drying Air Parameters on Drying of Deformable Porous Media Hydro-Dynamically and Thermally Anisotropic

The purpose of this work was to investigate numerically the drying of saturated deformable porous media. The considered sample is a rectangular porous plate which assumed to be both hydro-dynamically and thermally anisotropic, while the mechanical behavior of the sample is supposed to be isotropic. All walls of the plate are subjected to a convective heat flux. Moreover, the top and bottom walls are allowed the mass transfer. The Darcy–Brinkman extended model was used as the momentum balance equation for the liquid and solid phases. The energy balance equation is based on the local thermodynamic equilibrium assumption between the both phases. The lattice Boltzmann method is used to solve the governing differential equation system. A comprehensive analysis of the effect of anisotropy and the drying air parameters on macroscopic fields is investigated throughout this work.     

Three Pressures in Porous Media

In a thermodynamic setting for a single phase (usually fluid), the thermodynamically defined pressure, involving the change in energy with respect to volume, is often assumed to be equal to the physically measurable pressure, related to the trace of the stress tensor. This assumption holds under certain conditions such as a small rate of deformation tensor for a fluid. For a two-phase porous medium, an additional thermodynamic pressure has been previously defined for each phase, relating the change in energy with respect to volume fraction. Within the framework of Hybrid Mixture Theory and hence the Coleman and Noll technique of exploiting the entropy inequality, we show how these three macroscopic pressures (the two thermodynamically defined pressures and the pressure relating to the trace of the stress tensor) are related and discuss the physical interpretation of each of them. In the process, we show how one can convert directly between different combinations of independent variables without re-exploiting the entropy inequality. The physical interpretation of these three pressures is investigated by examining four media: a single solid phase, a porous solid saturated with a fluid which has negligible physico-chemical interaction with the solid phase, a swelling porous medium with a non-interacting solid phase, such as well-layered clay, and a swelling porous medium with an interacting solid phase such as swelling polymers.     

The effect of mechanical and thermal anisotropy on the stability of gravity driven convection in rotating porous media in the presence of thermal non-equilibrium

We investigate Rayleigh–Benard convection in a porous layer subjected to gravitational and Coriolis body forces, when the fluid and solid phases are not in local thermodynamic equilibrium. The Darcy model (extended to include Coriolis effects and anisotropic permeability) is used to describe the flow, whilst the two-equation model is used for the energy equation (for the solid and fluid phases separately). The linear stability theory is used to evaluate the critical Rayleigh number for the onset of convection and the effect of both thermal and mechanical anisotropy on the critical Rayleigh number is discussed.     

Constitutive equations for an electroactive polymer

Ionic electroactive polymers can be used as sensors or actuators. For this purpose, a thin film of polyelectrolyte is saturated with a solvent and sandwiched between two platinum electrodes. The solvent causes a complete dissociation of the polymer and the release of small cations. The application of an electric field across the thickness results in the bending of the strip and vice versa. The material is modeled by a two-phase continuous medium. The solid phase, constituted by the polymer backbone inlaid with anions, is depicted as a deformable porous media. The liquid phase is composed of the free cations and the solvent (usually water). We used a coarse grain model. The conservation laws of this system have been established in a previous work. The entropy balance law and the thermodynamic relations are first written for each phase and then for the complete material using a statistical average technique and the material derivative concept. One deduces the entropy production. Identifying generalized forces and fluxes provides the constitutive equations of the whole system: the stress–strain relations which satisfy a Kelvin–Voigt model, generalized Fourier’s and Darcy’s laws and the Nernst–Planck equation.     

Galilean relativistic fluid mechanics

Single-component nonrelativistic dissipative fluids are treated independently of reference frames and flow-frames. First the basic fields and their balances are derived, then the related thermodynamic relations and the entropy production are calculated and the linear constitutive relations are given. The usual basic fields of mass, momentum, energy and their current densities, the heat flux, pressure tensor and diffusion flux are the time- and spacelike components of the third-order mass–momentum–energy density-flux four-tensor. The corresponding Galilean transformation rules of the physical quantities are derived. It is proved that the non-equilibrium thermodynamic frame theory, including the thermostatic Gibbs relation and extensivity condition and also the entropy production, is independent of the reference frame and also the flow-frame of the fluid. The continuity-Fourier–Navier–Stokes equations are obtained almost in the traditional form if the flow of the fluid is fixed to the temperature. This choice of the flow-frame is the thermo-flow. A simple consequence of the theory is that the relation between the total, kinetic and internal energies is a Galilean transformation rule.     

Modeling the film casting process using a continuum model for crystallization in polymers

In this paper, the film casting process has been simulated using a new model developed recently using the framework of multiple natural configurations to study crystallization in polymers (see Rao and Rajagopal Z. Angew. Math. Phys. 53 (2002) 265; Polym. Eng. Sci. 44(1) (2004) 123; Simulation of the film blowing process for semicrystalline polymers, in press, 2004). In the film casting process, the material starts out as a viscoelastic melt and undergoes deformation and cooling, resulting in a semi-crystalline solid. In order to model the complex changes taking place in the material and predict the behavior of the final solid it is important to use models that are capable of describing these changes. The model used here has been formulated within a general thermodynamic framework that is capable of describing dissipative processes. In addition it handles in a direct manner the change of symmetry in the material; it thus provides a good basis for studying the crystallization process in polymers. The polymer melt is modeled as a rate type viscoelastic fluid and the crystalline solid polymer is modeled as an anisotropic elastic solid. The initiation criterion, marking the onset of crystallization and equations governing the crystallization kinetics arise naturally in this setting in terms of the appropriate thermodynamic functions. The mixture region, wherein the material transitions from a melt to a semi-crystalline solid, is modeled as a mixture of a viscoelastic fluid and an elastic solid. This is in marked contrast to earlier approaches where in the simulation has been done assuming that the material was a viscous fluid and the transition to a solid like behavior is achieved by increasing the viscosity to a large value resulting in a highly viscous fluid and not an elastic solid. The results of our simulations compare well against experimental data available in literature. In addition to these quantitative comparisons have carried out parametric study to study the influence of the different parameters on the film casting process.     

A symmetric nonlocal damage theory

The paper presents a thermodynamically consistent formulation for nonlocal damage models. Nonlocal models have been recognized as a theoretically clean and computationally efficient approach to overcome the shortcomings arising in continuum media with softening. The main features of the presented formulation are: (i) relations derived by the free energy potential fully complying with nonlocal thermodynamic principles; (ii) nonlocal integral operator which is self-adjoint at every point of the solid, including zones near to the solid’s boundary; (iii) capacity of regularizing the softening ill-posed continuum problem, restoring a meaningful nonlocal boundary value problem. In the present approach the nonlocal integral operator is applied consistently to the damage variable and to its thermodynamic conjugate force, i.e. nonlocality is restricted to internal variables only. The present model, when associative nonlocal damage flow rules are assumed, allows the derivation of the continuum tangent moduli tensor and the consistent tangent stiffness matrix which are symmetric. The formulation has been compared with other available nonlocal damage theories.Finally, the theory has been implemented in a finite element program and the numerical results obtained for 1-D and 2-D problems show its capability to reproduce in every circumstance a physical meaningful solution and fully mesh independent results.     

A unified evolution equation for the Cauchy stress tensor of an isotropic elasto-visco-plastic material

In the present study an evolution equation for the Cauchy stress tensor is proposed for an isotropic elasto-visco-plastic continuum. The proposed stress model takes effects of elasticity, viscosity and plasticity of the material simultaneously into account. It is ascribed with some scalar coefficient functions and, in particular, with an unspecified tensor-valued function N, which is handled as an independent constitutive quantity. It is demonstrated that by varying the values and the specific functional forms of these coefficients and N, different known models in non-Newtonian rheology can be reproduced. A thermodynamic analysis, based on the Müller–Liu entropy principle, is performed. The results show that these coefficients and N are not allowed to vary arbitrarily, but should satisfy certain restrictions. Simple postulates are made to further simplify the deduced general results of the thermodynamic analysis. They yield justification and thermodynamic consistency of the existing models for a class of materials embracing thermoelasticity, hypoelasticity and in particular hypoplasticity, of which the thermodynamic foundation is established successively for the first time in literature. The study points at the wide applicability and practical usefulness of the present model in different fields from non-Newtonian fluid to solid mechanics. In this paper the thermodynamic analysis of the proposed evolution-type stress model is discussed, its applications are reported later.      

On a variational principle in thermodynamics

The dynamic principle is proposed that a thermodynamic system evolves in time so that the total energy balance including the energy drawn from the environment becomes stationary for all admissible variations of thermodynamic states. It is shown that this principle allows to obtain variational characterizations of contact Hamiltonian equations (even in presence of ports), reaction equations and doubly nonlinear reaction–diffusion equations. Further, examples are discussed which support this principle.