An upper bound to the free energy of n-variant polycrystalline shape memory alloys

In the last two decades, the problem of computing the elastic energy of phase transforming materials has been studied by a variety of research groups. Due to the non-quasiconvexity of the underlying multi-well landscape, different relaxation methods have been used in order to estimate the quasiconvex envelope of the energy density, for which no explicit expression is known at present.This paper combines a recently developed lamination bound for monocrystalline shape memory alloys which relies on martensitic twinned microstructures with the work of Smyshlyaev and Willis [1998a. A ‘non-local’ variational approach to the elastic energy minimization of martensitic polycrystals. Proc. R. Soc. London A 454, 1573–1613]. As a result, a lamination upper bound for n-variant polycrystalline martensitic materials is obtained.The lamination bound is then compared with Reuß- and Taylor-type estimates. While, for given volume fractions, good agreement of lamination upper and convexification lower bounds is obtained, a comparison using energy-minimizing volume fractions computed from the various bounds yields larger differences. Finally, we also investigate the influence of the polycrystal's texture. For a strong ellipsoidal texture, we observe even better agreement of upper and lower bounds than for the case of isotropic statistics.     

An upper bound to the free energy of mixing by twin-compatible lamination for n-variant martensitic phase transformations

Modeling the energetic behavior of martensitic (phase transforming) materials usually leads to non quasiconvex energy formulations. For this reason, researchers often employ quasiconvex relaxation methods to improve the character of the formulation. Unfortunately, explicit expressions for the relaxed free energy density for multi-variant martensitic materials are typically not available. Thus, some researchers have employed a Reuβ-like convex lower bound, which neglects compatibility constraints, as an estimate on the free energy of mixing. To be confident with such a technique, one needs a measure of the quality of the lower bound. In this paper, we seek such a measure by comparing the Reuβ-like lower bound to an upper bound. The upper bound is constructed upon assumptions on the type of microstructures that form in such alloys. In particular, we consider lamination type microstructures which form by temperature- or stress-induced transformation in monoclinic and orthorhombic Copper-based alloys with cubic austenitic symmetry. Our results display a striking congruence of upper and lower bounds in the most relevant cases.     

The free energy of mixing for n-variant martensitic phase transformations using quasi-convex analysis

The construction of effective models for materials that undergo martensitic phase transformations requires usable and accurate functional representations for the free energy density. The general representation of this energy is known to be highly non-convex; it even lacks the property of quasi-convexity. A quasi-convex relaxation, however, does permit one to make certain estimates and powerful conclusions regarding phase transformation. The general expression for the relaxed free energy is however not known in the n-variant case. Analytic solutions are known only for up to 3 variants, whereas cases of practical interests involve 7-13 variants. In this study we examine the n-variant case utilizing relaxation theory and produce a seemingly obvious but very powerful observation regarding a lower bound to the quasi-convex relaxation that makes practical evolutionary computations possible. We also examine in detail the 4-variant case where we explicitly show the relation between three different forms of the free energy of mixing: upper bound by lamination, the Reuß lower bound, and a lower estimate of the -measure bound. A discussion of the bounds and their utility is provided; sample computations are presented for illustrative purposes.     

Enhanced CO<Subscript>2</Subscript> Storage and Sequestration in Deep Saline Aquifers by Nanoparticles: Commingled Disposal of Depleted Uranium and CO<Subscript>2</Subscript>

Geological storage of anthropogenic CO₂ emissions in deep saline aquifers has recently received tremendous attention in the scientific literature. Injected buoyant CO₂ accumulates at the top part of the aquifer under a sealing cap rock. Potential buoyant movement of CO₂ has caused some concern that the high-pressure CO₂ could breach the seal rock. However, CO₂ will diffuse into the brine underneath and generate a slightly denser fluid that may induce instability and convective mixing. Onset times of instability and convective mixing performance depend on the physical properties of the rock and fluids, such as permeability and density contrast. We present the novel idea of adding nanoparticles (NPs) to injected CO₂ to increase density contrast between the CO₂-rich brine and the underlying resident brine and, consequently, decrease onset time of instability and increase convective mixing. The analyses show that 0.001 volume fraction of NPs added to the CO₂ stream shortens onset time of mixing by approximately 80% and increases convective mixing by 50%. If it thus originally takes 5 years for the overlying CO₂ to start convective mixing, by adding NPs, onset time of mixing reduces to 1 year, and after initiation of convective mixing, mixing improves by 50%. A reduction of the CO₂ leakage risk ensues. In addition to other metallic NPs, use of processed depleted uranium oxide (DU) as the NPs is also proposed. DU-NPs are potentially stable and might be safely commingled with CO₂ to store in saline aquifers.     

Injection and Storage of CO<Subscript>2</Subscript> in Deep Saline Aquifers: Analytical Solution for CO<Subscript>2</Subscript> Plume Evolution During Injection

Injection of fluids into deep saline aquifers is practiced in several industrial activities, and is being considered as part of a possible mitigation strategy to reduce anthropogenic emissions of carbon dioxide into the atmosphere. Injection of CO₂ into deep saline aquifers involves CO₂ as a supercritical fluid that is less dense and less viscous than the resident formation water. These fluid properties lead to gravity override and possible viscous fingering. With relatively mild assumptions regarding fluid properties and displacement patterns, an analytical solution may be derived to describe the space–time evolution of the CO₂ plume. The solution uses arguments of energy minimization, and reduces to a simple radial form of the Buckley–Leverett solution for conditions of viscous domination. In order to test the applicability of the analytical solution to the CO₂ injection problem, we consider a wide range of subsurface conditions, characteristic of sedimentary basins around the world, that are expected to apply to possible CO₂ injection scenarios. For comparison, we run numerical simulations with an industry standard simulator, and show that the new analytical solution matches a full numerical solution for the entire range of CO₂ injection scenarios considered. The analytical solution provides a tool to estimate practical quantities associated with CO₂ injection, including maximum spatial extent of a plume and the shape of the overriding less-dense CO₂ front.     

Towards the efficient computation of effective properties of microstructured materialsVers le calcul efficace des propriétés effectives de materiaux microstructurés

An algorithm for partially relaxing multiwell energy densities, such as for materials undergoing martensitic phase transitions, is presented here. The detection of the rank-one convex hull, which describes effective properties of such materials, is carried out for the most prominent nontrivial case, namely the so-called T_k-configurations. Despite the fact that the computation of relaxed energies (and with it effective properties) is inherently unstable, we show that the detection of these hulls (T₄-configurations) can be carried out exactly and with high efficiency. This allows in practice for their computation to arbitrary precision. In particular, our approach to detect these hulls is not based on any approximation or grid-like discretization. This makes the approach very different from previous (unstable and computationally expensive) algorithms for the computation of rank-one convex hulls or sequential-lamination algorithms for the simulation of martensitic microstructure. It can be used to improve these algorithms. In cases where there is a strict separation of length scales, these ideas can be integrated at a sub-grid level to macroscopic finite-element computations. The algorithm presented here enables, for the first time, large numbers of tests for T₄-configurations. Stochastic experiments in several space dimensions are reported here. To cite this article: C.-F. Kreiner et al., C. R. Mecanique 332 (2004).     

Three-Dimensional Simulation of Turbulent Hot-Jet Ignition for Air-CH<Subscript>4</Subscript>-H<Subscript>2</Subscript> Deflagration in a Confined Volume

This work describes essential aspects of the ignition and deflagration process initiated by the injection of a hot transient gas jet into a narrowly confined volume containing air-CH₄-H₂ mixture. Driven by the pressure difference between a prechamber and a long narrow constant-volume-combustion (CVC) chamber, the developing jet or puff involves complex processes of turbulent jet penetration and evolution of multi-scale vortices in the shear layer, jet tip, and adjacent confined spaces. The CVC chamber contains stoichiometric mixtures of air with gaseous fuel initially at atmospheric conditions. Fuel reactivity is varied using two different CH₄/H₂ blends. Jet momentum is varied using different pre-chamber pressures at jet initiation. The jet initiation and the subsequent ignition events generate pressure waves that interact with the mixing region and the propagating flame, depositing baroclinic vorticity. Transient three-dimensional flow simulations with detailed chemical kinetics are used to model CVC mixture ignition. Pre-ignition gas properties are then examined to develop and verify criteria to predict ignition delay time using lower-cost non-reacting flow simulations for this particular case of study.     

Simulation of oxygen atom adsorption on an Al<Subscript>2</Subscript>O<Subscript>3</Subscript> surface by the density functional method

Several cluster models of oxygen atom adsorption on an Al₂O₃ surface are constructed on the basis of the density functional method. The performed quantum mechanical computations allow one to reveal a number of important features of the potential energy surface to describe the heterogeneous catalytic processes with the use of molecular dynamics methods. The heterogeneous recombination of oxygen atoms is simulated according to the Eley-Rideal mechanism. It is shown that the potential energy surface should be used with consideration of the internal relaxation of surface monolayers to correctly describe the process under study.     

Electrorheological response of SnO<Subscript>2</Subscript> and Y<Subscript>2</Subscript>O<Subscript>3</Subscript> nanoparticles in silicon oil

The electrorheological properties (ER) of some fluids containing particles change extensively under the external electrical field. This phenomenon is applicable in many industries and equipments, such as clutches and motor driven rotor, which would transfer the spin to a drive shaft through a thin layer of electrorheological fluid. In this investigation, the effects of external electrical field on ER properties of non-Newtonian fluids (silicon oil) with the addition of SnO₂ and Y₂O₃ nanoparticles were studied. The ER properties were measured for a wide range of SnO₂ and Y₂O₃ nanoparticle concentrations and DC electrical voltages using concentric cylinder rotary rheometer. Based on the results, ER properties of nanofluids, e.g., apparent viscosity, shear stress, and yield stress, were enhanced by applying electrical field and increasing SnO₂ and Y₂O₃ concentrations.

Non-isobaric Marangoni boundary layer flow for Cu,Al<Subscript>2</Subscript>O<Subscript>3</Subscript> and TiO<Subscript>2</Subscript> nanoparticles in a water based fluid

In this paper, a non-isobaric Marangoni boundary layer flow that can be formed along the interface of immiscible nanofluids in surface driven flows due to an imposed temperature gradient, is considered. The solution is determined using a similarity solution for both the momentum and energy equations and assuming developing boundary layer flow along the interface of the immiscible nanofluids. The resulting system of nonlinear ordinary differential equations is solved numerically using the shooting method along with the Runge-Kutta-Fehlberg method. Numerical results are obtained for the interface velocity, the surface temperature gradient as well as the velocity and temperature profiles for some values of the governing parameters, namely the nanoparticle volume fraction φ (0≤φ≤0.2) and the constant exponent β. Three different types of nanoparticles, namely Cu, Al₂O₃ and TiO₂ are considered by using water-based fluid with Prandtl number Pr =6.2. It was found that nanoparticles with low thermal conductivity, TiO₂, have better enhancement on heat transfer compared to Al₂O₃ and Cu. The results also indicate that dual solutions exist when β<0.5. The paper complements also the work by Golia and Viviani (Meccanica 21:200–204, 1986) concerning the dual solutions in the case of adverse pressure gradient.     

Properties of an Al/(Al<Subscript>2</Subscript>O<Subscript>3</Subscript>+TiB<Subscript>2</Subscript>+ZrB<Subscript>2</Subscript>) hybrid composite manufactured by powder metallurgy and hot pressing

The properties and microstructure of an Al/(Al₂O₃ + TiB₂ + ZrB₂) hybrid composite made by using hot pressing of aluminum combined with different amounts of TiB₂, ZrB₂, and Al₂O₃ powders are studied. The mechanical properties of the composites are investigated on the basis of microhardness and compression tests. The results show that the microstructure of the composites is uniform and the particles are well distributed in the matrix.     

An Experimental Study of CO<Subscript>2</Subscript> Exsolution and Relative Permeability Measurements During CO<Subscript>2</Subscript> Saturated Water Depressurization

Dissolution of CO₂ into brine is an important and favorable trapping mechanism for geologic storage of CO₂. There are scenarios, however, where dissolved CO₂ may migrate out of the storage reservoir. Under these conditions, CO₂ will exsolve from solution during depressurization of the brine, leading to the formation of separate phase CO₂. For example, a CO₂ sequestration system with a brine-permeable caprock may be favored to allow for pressure relief in the sequestration reservoir. In this case, CO₂-rich brine may be transported upwards along a pressure gradient caused by CO₂ injection. Here we conduct an experimental study of CO₂ exsolution to observe the behavior of exsolved gas under a wide range of depressurization. Exsolution experiments in highly permeable Berea sandstones and low permeability Mount Simon sandstones are presented. Using X-ray CT scanning, the evolution of gas phase CO₂ and its spatial distribution is observed. In addition, we measure relative permeability for exsolved CO₂ and water in sandstone rocks based on mass balances and continuous observation of the pressure drop across the core from 12.41 to 2.76 MPa. The results show that the minimum CO₂ saturation at which the exsolved CO₂ phase mobilization occurs is from 11.7 to 15.5%. Exsolved CO₂ is distributed uniformly in homogeneous rock samples with no statistical correlation between porosity and CO₂ saturation observed. No gravitational redistribution of exsolved CO₂ was observed after depressurization, even in the high permeability core. Significant differences exist between the exsolved CO₂ and water relative permeabilities, compared to relative permeabilities derived from steady-state drainage relative permeability measurements in the same cores. Specifically, very low CO₂ and water relative permeabilities are measured in the exsolution experiments, even when the CO₂ saturation is as high as 40%. The large relative permeability reduction in both the water and CO₂ phases is hypothesized to result from the presence of disconnected gas bubbles in this two-phase flow system. This feature is also thought to be favorable for storage security after CO₂ injection.     

Numerical study of conjugate heat transfer in rectangular microchannel heat sink with Al<Subscript>2</Subscript>O<Subscript>3</Subscript>/H<Subscript>2</Subscript>O nanofluid

In the present paper, conjugate heat transfer approach has been used to numerically study laminar forced convective heat transfer characteristics of Al₂O₃/H₂O nanofluid flowing in a silicon microchannel heat sink (MCHS) of rectangular cross-section using thermal dispersion model. Results are presented in terms of thermal resistance that characterizes MCHS performance. It is observed that use of nanofluid improves MCHS performance by reducing fin (conductive) thermal resistance.     

ℒ<Subscript>2</Subscript>–ℒ<Subscript>∞</Subscript> nonlinear system identification via recurrent neural networks

This paper proposes a new neural network ℋ_∞ synchronization (NNHS) scheme for unknown chaotic systems. In the proposed framework, a dynamic neural network is constructed as an alternative to approximate the chaotic system. Based on this neural network and linear matrix inequality (LMI) formulation, the NNHS controller and the learning law are presented to reduce the effect of disturbance to an ℋ_∞ norm constraint. It is shown that finding the NNHS controller and the learning law can be transformed into the LMI problem and solved using the convex optimization method. A numerical example is presented to demonstrate the validity of the proposed NNHS scheme.     

Effects of CO<Subscript>2</Subscript> Compressibility on CO<Subscript>2</Subscript> Storage in Deep Saline Aquifers

The injection of supercritical CO₂ in deep saline aquifers leads to the formation of a CO₂ plume that tends to float above the formation brine. As pressure builds up, CO₂ properties, i.e. density and viscosity, can vary significantly. Current analytical solutions do not account for CO₂ compressibility. In this article, we investigate numerically and analytically the effect of this variability on the position of the interface between the CO₂-rich phase and the formation brine. We introduce a correction to account for CO₂ compressibility (density variations) and viscosity variations in current analytical solutions. We find that the error in the interface position caused by neglecting CO₂ compressibility is relatively small when viscous forces dominate. However, it can become significant when gravity forces dominate, which is likely to occur at late times of injection.     

Effect of Al<Subscript>2</Subscript>O<Subscript>3</Subscript> phases on the enhancement of thermal conductivity and viscosity of nanofluids in engine oil

Thermal conductivity of α-Al₂O₃ was measured using hot wire method. α-Al₂O₃ (20 nm in size) was synthesized by microwave method for which, the results were compared with commercially available γ-Al₂O₃. Thermal conductivity of nanofluids was investigated considering, it is dependency on Al₂O₃ phase. It was observed that by adding 3 wt% of nano γ-Al₂O₃ and α-Al₂O₃ to the engine oil, thermal conductivity increases by 37 and 31%, respectively. The corresponding viscosity increase for the same amount of nano γ-Al₂O₃ and α-Al₂O₃ were 36 and 38%, respectively. It was concluded that the differences in thermal conductivity originate from higher specific surface area of γ-Al₂O₃ compared to the α-Al₂O₃ which is the result of porosity difference, obtained during the synthesis process.     

Large Eddy Simulations of CH<Subscript>4</Subscript> Fire Plumes

Large eddy simulations of large-scale CH₄ fire plumes (1.59-2.61 MW) with two different CFD packages, FireFOAM and FDS, are presented. It is investigated how the vorticity generation mechanism and puffing behavior of large-scale fire plumes differs from previously studied iso-thermal buoyant plumes of the same scale. In addition, the predictive capabilities of the turbulence and combustion models, currently used by the two CFD codes, to accurately capture the fire dynamics and the buoyancy-generated turbulence associated with large-scale fire plumes are evaluated. Results obtained with the two CFD codes, typically used for numerical simulations of fire safety applications, are also compared with respect to the average and rms velocities and temperatures, puffing frequencies, average flame heights and entrainment rates using experimental data and well-known correlations in literature. Furthermore, the importance of the applied reaction time scale model in combination with the Eddy Dissipation Model is examined. In particular, the influence of the considered mixing time scales in the predicted centerline temperatures is illustrated and used to explain the discrepancies between the two codes.     

Improved bounds on the energy-minimizing strains in martensitic polycrystals

This paper is concerned with the theoretical prediction of the energy-minimizing (or recoverable) strains in martensitic polycrystals, considering a nonlinear elasticity model of phase transformation at finite strains. The main results are some rigorous upper bounds on the set of energy-minimizing strains. Those bounds depend on the polycrystalline texture through the volume fractions of the different orientations. The simplest form of the bounds presented is obtained by combining recent results for single crystals with a homogenization approach proposed previously for martensitic polycrystals. However, the polycrystalline bound delivered by that procedure may fail to recover the monocrystalline bound in the homogeneous limit, as is demonstrated in this paper by considering an example related to tetragonal martensite. This motivates the development of a more detailed analysis, leading to improved polycrystalline bounds that are notably consistent with results for single crystals in the homogeneous limit. A two-orientation polycrystal of tetragonal martensite is studied as an illustration. In that case, analytical expressions of the upper bounds are derived and the results are compared with lower bounds obtained by considering laminate textures.     

Nonequilibrium molecular radiation behind the front of a strong shock wave in the CO<Subscript>2</Subscript>-N<Subscript>2</Subscript>-O<Subscript>2</Subscript> mixture

Models of population of some radiating electron-vibrational states of CO, CN, and C₂ molecules are developed. The characteristics of radiation in a chemically nonequilibrium flow behind the front of a strong shock wave in a mixture of gases constituting the Martian atmosphere are calculated. The numerical data are compared with experimental results.Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 46, No. 2, pp. 13–22, March–April, 2005     

Numerical investigation of natural convection of Al<Subscript>2</Subscript>O<Subscript>3</Subscript> nanofluid in vertical annuli

This paper presents the numerical study of internal free convection of Al₂O₃ water nanofluid in vertical annuli. Vertical walls are maintained at constant temperatures and horizontal walls are adiabatic. Results are validated by experimental data. Effect of nanofluids on natural convection is investigated as a function of geometrical and physical parameters and particle fractions for aspect ratio of 1 ≤ H/L ≤ 5, Grashof number of 10³ ≤ Gr ≤ 10⁵ and concentration of 0 ≤ ϕ ≤ 0.06. More than 330 different numerical cases are investigated to develop a new correlation for the Nusselt number. This correlation is presented as a function of Nusselt number of base fluid and particle fraction which is a linear decreasing function of particle fraction. The developed correlation for annuli is also valid for the natural convection of Al₂O₃ water nanofluid in a square cavity. Furthermore, the effect of the viscosity and conductivity models on the Nusselt number of nanofluids in cylindrical cavities are discussed.