Metal Organic Framework Crystals in Mixed‐Matrix Membranes: Impact of the Filler Morphology on the Gas Separation Performance

Mixed‐matrix membranes comprising NH₂‐MIL‐53(Al) and Matrimid or 6FDA‐DAM have been investigated. The metal organic framework (MOF) loading has been varied between 5 and 20 wt%, while NH₂‐MIL‐53(Al) with three different morphologies, nanoparticles, nanorods, and microneedles has been dispersed in Matrimid. The synthesized membranes have been tested in the separation of CO₂ from CH₄ in an equimolar mixture. At 3 bar and 298 K for 8 wt% MOF loading, incorporation of NH₂‐MIL‐53(Al) nanoparticles leads to the largest improvement compared to nanorods and microneedles. The incorporation of the best performing filler, i.e., NH₂‐MIL‐53(Al) nanoparticles, into the highly permeable 6FDA‐DAM has a larger effect, and the CO₂ permeability increases up to 85% with slightly lower selectivities for 20 wt% MOF loading. Specifically, these membranes have a permeability of 660 Barrer with a CO₂/CH₄ separation factor of 28, leading to a performance very close to the Robeson limit of 2008. Furthermore, a new non‐destructive technique based on Raman spectroscopy mapping is introduced to assess the homogeneity of the filler dispersion in the polymer matrix. The MOF contribution can be calculated by modeling the spectra. The determined homogeneity of the MOF filler distribution in the polymer is confirmed by focused ion beam scanning electron microscopy analysis.     

Characteristics of Diffusion Annealing Between Martensitic Stainless Steel and Nickel in the Form of Coating and Foil

Characteristics of interaction between martensitic stainless steel type AISI 410 with nickel in the form of coating layer and foil were investigated. Nickel was coated on AISI 410 substrate by electroplating in various thicknesses (6-16 μm). The 300-μm-nickel with purity of 99.9% was employed as a foil layer. All specimens were annealed in the temperature range of 700-900 °C for 5, 10, 15, and 60 min. Optical microscopy, SEM and EPMA analyzer were carried out in order to characterize the interdiffusion behavior differences between nickel and AISI 410 while using nickel layer in different form. It was observed that the thickness of nickel coating had a minor effect during annealing on the interaction between Ni and substrate at faying surface. However, the results show that the interaction of nickel coating layer with base material is much faster than foil layer during annealing process. This study suggests that the coating layer diffused faster to the substrate than foil layer; moreover, in the former case, heavy outer load was omitted. The concentration profiles were plotted for two cases. Although in case of using layer in the form of coating the annealing time was relatively short (5-15 min), it was observed that the concentration profiles for main elements had shapes close to the theoretical curve. For various thicknesses (6-16 μm) of Ni coating, the experimental results show that the interaction at faying surface caused the thickness of nickel coating growth. The diffusion zone width was plotted against the annealing temperature and time for both cases and the growth of the diffusion zones was compared.     

A Least-Squares-Based Immersed Boundary Approach for Complex Boundaries in the Lattice Boltzmann Method

A least-squares algorithm for handling complex boundaries with the lattice Boltzmann method is proposed. The method is an extension to an immersed boundary implementation of the solver. We impose additional rules that are designed to conserve the mass flux through cut-cell control volumes and also to satisfy the continuity condition on the numerical boundary points. Then, we use the least-squares method to find the best achievable solution of the overdetermined system. Further, computational cost assessments are considered. The qualitative and quantitative results show that the velocity values obtained from simulation of a flow with curved and moving boundaries, i.e., the Taylor-Couette flow, are closer to the exact solution than the values found from the traditional approach. Finally, we present some statistical analysis to show that the velocities are obtained confidently.     

A three‐invariant hardening plasticity for numerical simulation of powder forming processes via the arbitrary Lagrangian–Eulerian FE model

In this paper, a three‐invariant cap plasticity model with an isotropic hardening rule is presented for numerical simulation of powder compaction processes. A general form is developed for single‐cap plasticity which can be compared with some common double‐surface plasticity models proposed for powders in literature. The constitutive elasto‐plastic matrix and its components are derived based on the definition of yield surface, hardening parameter and non‐linear elastic behaviour, as function of relative density of powder. Different aspects of the new single plasticity are illustrated by generating the classical plasticity models as special cases of the proposed model. The procedure for determination of powder parameters is described by fitting the model to reproduce data from triaxial compression and confining pressure experiments. The three‐invariant cap plasticity is performed within the framework of an arbitrary Lagrangian–Eulerian formulation, in order to predict the non‐uniform relative density distribution during large deformation of powder die pressing. In ALE formulation, the reference configuration is used for describing the motion, instead of material configuration in Lagrangian, and spatial configuration in Eulerian formulation. This formulation introduces some convective terms in the finite element equations and consists of two phases. Each time step is analysed according to Lagrangian phase until required convergence is attained. Then, the Eulerian phase is applied to keep mesh configuration regular. Because of relative displacement between mesh and material, all dependent variables such as stress and strain are converted through the Eulerian phase. Finally, the numerical schemes are examined for efficiency and accuracy in the modelling of a rotational flanged component, an automotive component, a conical shaped‐charge liner and a connecting‐rod. Copyright © 2005 John Wiley & Sons, Ltd.     

New development in extended finite element modeling of large elasto‐plastic deformations

This paper presents new achievements in the extended finite element modeling of large elasto‐plastic deformation in solid problems. The computational technique is presented based on the extended finite element method (X‐FEM) coupled with the Lagrangian formulation in order to model arbitrary interfaces in large deformations. In X‐FEM, the material interfaces are represented independently of element boundaries, and the process is accomplished by partitioning the domain with some triangular sub‐elements whose Gauss points are used for integration of the domain of elements. The large elasto‐plastic deformation formulation is employed within the X‐FEM framework to simulate the non‐linear behavior of materials. The interface between two bodies is modeled by using the X‐FEM technique and applying the Heaviside‐ and level‐set‐based enrichment functions. Finally, several numerical examples are analyzed, including arbitrary material interfaces, to demonstrate the efficiency of the X‐FEM technique in large plasticity deformations. Copyright © 2008 John Wiley & Sons, Ltd.     

A Lagrangian-extended finite-element method in modeling large-plasticity deformations and contact problems

In this paper, a Lagrangian-extended finite-element (FE) method is presented in modeling large-plasticity deformations and contact problems. The technique is used to model arbitrary interfaces in two-dimensional (2D)/three-dimensional (3D) large deformations. The material interfaces are represented independent of the FE mesh and the process is accomplished by integrating enriched elements with a larger number of Gauss points, whose positions are fixed in the element. The large elasto-plastic deformation formulation is employed within the eXtended Finite-Element Method (X-FEM) framework to simulate the nonlinear behavior of materials. The interface between two bodies is modeled by using the X-FEM technique and applying modified level set and Heaviside enrichment functions. Finally, several numerical examples of arbitrary material interfaces are modeled to demonstrate the efficiency of the Lagrangian X-FEM technique in large deformation of plasticity and contact problems.     

Analysis of the Applicability of the Lattice Boltzmann Method in Targeting a Chaotic Flame Front Model

In this paper, we present utilization of the lattice Boltzmann method (LBM) to analyze spatiotemporal chaotic fields. To this end, the one-dimensional Kuramoto–Sivashinsky equation, which is a proper model for unstable flame front flutter, is rewritten in terms of lattice Boltzmann equation components and is then solved. After accuracy checks, we alter the computational domain size and also the control parameter of the problem, which is representative of the kinematic viscosity in real flows, to capture the symmetry-breaking phenomenon. In the next step, since the method is in fact a one-dimensional explicit mapping for the probability density functions, we adopt the targeting algorithm of chaotic fields using LBM. The results show that the method can be applied to chaotic fields with confidence.     

Low-Dimensional Proper Orthogonal Decomposition Modeling as a Fast Approach of Aerodynamic Data Estimation

The proper orthogonal decomposition (POD) method is used and assessed as a fast technique for estimation of aerodynamics data with variation of some aerodynamics parameters. In this way, four extensions to the POD method are considered for steady viscous/inviscid compressible aerodynamic applications. The first extension is a coupling between the POD method with a cubic spline interpolation, as introduced for inviscid flows. The second and the third ones are essentially new techniques which are introduced here for the first time. In these methods, some additional calibrations (including a kind of filtering and reprojection) are needed to achieving more accurate estimations. The so-called gappy POD, is considered as the fourth extension, which is a known method in reconstruction and repairing the missed aerodynamics data. The methods are applied on the steady viscous and inviscid flows and for subsonic, transonic, and supersonic flow regimes. The results show good agreements between the new proposed methods and the other methods.     

Dehydration of isopropanol by PVA-APTEOS/TEOS nanocomposite membranes

In the present work, dehydration of isopropanol was investigated by novel organic-inorganic nanocomposite membranes which were prepared through sol-gel reaction of polyvinyl alcohol (PVA) with γ-aminopropyl-triethoxysilane (APTEOS) and tetraethoxysilane (TEOS). The PVA chains were crosslinked by mixing silane coupling agents. This reaction between polymer chains and silanols agents could control degree of swelling of the nanocomposite membranes in aqueous isopropanol (IPA) solutions. The membranes were characterized by SEM and ATIR. Effects of APTEOS content in the membranes, feed concentration and temperature on pervaporation (PV) performance were investigated. It was found out that separation factor and permeation flux increase with increasing APTEOS content in the membranes. Arrhenius-type relationship was used for describing the temperature dependence of permeation flux. It was also found out that separation factor decreases with increasing temperature.     

Arbitrary Lagrangian–Eulerian method in plasticity of pressure-sensitive material: application to powder forming processes

In this paper, an application of Arbitrary Lagrangian–Eulerian (ALE) method is presented in plasticity behavior of pressure-sensitive material, with special reference to large deformation analysis of powder compaction process. In ALE technique, the reference configuration is used for describing the motion, instead of material configuration in Lagrangian, and spatial configuration in Eulerian formulation. The convective term is used to reflect the relative motion between the mesh and the material. Each time-step is divided into the Lagrangian phase and Eulerian phase. The convection term is neglected in the material phase, which is identical to a time-step in a standard Lagrangian analysis. The stresses and plastic internal variables are converted to account the relative mesh-material motion in the convection phase. The ALE formulation is then performed within the framework of a three-invariant cap plasticity model in order to predict the non-uniform density distribution during the large deformation of powder die pressing. The plasticity model is based on a hardening rule with the isotropic and kinematic material functions. The constitutive elasto-plastic matrix and its components are derived by using the definition of yield surface, material functions and non-linear elastic behavior, as function of hardening parameters. Finally, the numerical examples are performed to illustrate the applicability of the computational algorithm in modeling of powder forming process and the results are compared with those obtained from Lagrangian simulation in order to demonstrate the accuracy of proposed model.