A mixed finite element method for nonlinear diffusion equations

We propose a mixed finite element method for a class of nonlinear diffusion equations, which is based on their interpretation as gradient flows in optimal transportation metrics. We introduce an appropriate linearization of the optimal transport problem, which leads to a mixed symmetric formulation. This formulation preserves the maximum principle in case of the semi-discrete scheme as well as the fully discrete scheme for a certain class of problems. In addition solutions of the mixed formulation maintain exponential convergence in the relative entropy towards the steady state in case of a nonlinear Fokker-Planck equation with uniformly convex potential. We demonstrate the behavior of the proposed scheme with 2D simulations of the porous medium equations and blow-up questions in the Patlak-Keller-Segel model.

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

An adaptive multiscale method for density-driven instabilities

Accurate modeling of flow instabilities requires computational tools able to deal with several interacting scales, from the scale at which fingers are triggered up to the scale at which their effects need to be described. The Multiscale Finite Volume (MsFV) method offers a framework to couple fine-and coarse-scale features by solving a set of localized problems which are used both to define a coarse-scale problem and to reconstruct the fine-scale details of the flow. The MsFV method can be seen as an upscaling-downscaling technique, which is computationally more efficient than standard discretization schemes and more accurate than traditional upscaling techniques. We show that, although the method has proven accurate in modeling density-driven flow under stable conditions, the accuracy of the MsFV method deteriorates in case of unstable flow and an iterative scheme is required to control the localization error. To avoid large computational overhead due to the iterative scheme, we suggest several adaptive strategies both for flow and transport. In particular, the concentration gradient is used to identify a front region where instabilities are triggered and an accurate (iteratively improved) solution is required. Outside the front region the problem is upscaled and both flow and transport are solved only at the coarse scale. This adaptive strategy leads to very accurate solutions at roughly the same computational cost as the non-iterative MsFV method. In many circumstances, however, an accurate description of flow instabilities requires a refinement of the computational grid rather than a coarsening. For these problems, we propose a modified iterative MsFV, which can be used as downscaling method (DMsFV). Compared to other grid refinement techniques the DMsFV clearly separates the computational domain into refined and non-refined regions, which can be treated separately and matched later. This gives great flexibility to employ different physical descriptions in different regions, where different equations could be solved, offering an excellent framework to construct hybrid methods.

On the development of an unstructured grid solver for inert and reactive high speed flow simulations

An unstructured grid Euler solver for reactive compressible flow applications is presented. The method is implemented in a cell centered, finite volume context for unstructured triangular grids. Three different schemes for spatial discretization are implemented and analyzed. Time march is implemented in a time-split fashion with independent integrators for the flow and chemistry equations. The capability implemented is tested for inert flows in a hypersonic inlet and for inert and reactive supersonic flows over a 2-D wedge. The results of the different schemes are compared with each other and with independent calculations using a structured grid code. The strengths and the possible weaknesses of the proposed methods are discussed.

Application of the finite element method in cold forging processes

The demand for more efficient manufacturing processes has been increasing in the last few years. The cold forging process is presented as a possible solution, because it allows the production of parts with a good surface finish and with good mechanical properties. Nevertheless, the cold forming sequence design is very empirical and it is based on the designer experience. The computational modeling of each forming process stage by the finite element method can make the sequence design faster and more efficient, decreasing the use of conventional "trial and error" methods. In this study, the application of a commercial general finite element software - ANSYS - has been applied to model a forming operation. Models have been developed to simulate the ring compression test and to simulate a basic forming operation (upsetting) that is applied in most of the cold forging parts sequences. The simulated upsetting operation is one stage of the automotive starter parts manufacturing process. Experiments have been done to obtain the stress-strain material curve, the material flow during the simulated stage, and the required forming force. These experiments provided results used as numerical model input data and as validation of model results. The comparison between experiments and numerical results confirms the developed methodology potential on die filling prediction.

Numerical simulation of two-chamber plasma sources using finite element method

Numerical simulation of plasma sources is very important. Such models allows to vary different plasma parameters with high degree of accuracy. Moreover, they allow to conduct measurements not disturbing system balance.Recently, the scientific and practical interest increased in so-called two-chamber plasma sources. In one of them (small or discharge chamber) an external power source is embedded. In that chamber plasma forms. In another (large or diffusion chamber) plasma exists due to the transport of particles and energy through the boundary between chambers.In this particular work two-chamber plasma sources with argon and oxygen as active mediums were onstructed. This models give interesting results in electric field profiles and, as a consequence, in density profiles of charged particles.

Multicomponent diffusion during Prato cheese ripening: mathematical modeling using the finite element method

The partial replacement of NaCl by KCl is a promising alternative to produce a cheese with lower sodium content since KCl does not change the final quality of the cheese product. In order to assure proper salt proportions, mathematical models are employed to control the product process and simulate the multicomponent diffusion during the reduced salt cheese ripening period. The generalized Fick's Second Law is widely accepted as the primary mass transfer model within solid foods. The Finite Element Method (FEM) was used to solve the system of differential equations formed. Therefore, a NaCl and KCl multicomponent diffusion was simulated using a 20% (w/w) static brine with 70% NaCl and 30% KCl during Prato cheese (a Brazilian semi-hard cheese) salting and ripening. The theoretical results were compared with experimental data, and indicated that the deviation was 4.43% for NaCl and 4.72% for KCl validating the proposed model for the production of good quality, reduced-sodium cheeses.

Simulation and material calibration of ultra high strength steel (UHSS) S960 welded joint under static tensile test utilizing finite element method (FEM)

The aim of this work was to calibrate the material properties including strength and strain values for different material zones of ultra-high strength steel (UHSS) welded joints under monotonic static loading. The UHSS is heat sensitive and softens by heat due to welding, the affected zone is heat affected zone (HAZ). In this regard, cylindrical specimens were cut out from welded joints of Strenx® 960 MC and Strenx® Tube 960 MH, were examined by tensile test. The hardness values of specimens’ cross section were measured. Using correlations between hardness and strength, initial material properties were obtained. The same size specimen with different zones of material same as real specimen were created and defined in finite element method (FEM) software with commercial brand Abaqus 6.14-1. The loading and boundary conditions were defined considering tensile test values. Using initial material properties made of hardness-strength correlations (true stress-strain values) as Abaqus main input, FEM is utilized to simulate the tensile test process. By comparing FEM Abaqus results with measured results of tensile test, initial material properties will be revised and reused as software input to be fully calibrated in such a way that FEM results and tensile test results deviate minimum. Two type of different S960 were used including 960 MC plates, and structural hollow section 960 MH X-joint. The joint is welded by BöhlerTM X96 filler material. In welded joints, typically the following zones appear: Weld (WEL), Heat affected zone (HAZ) coarse grained (HCG) and fine grained (HFG), annealed zone, and base material (BaM). Results showed that: The HAZ zone is softened due to heat input while welding. For all the specimens, the softened zone’s strength is decreased and makes it a weakest zone where fracture happens while loading. Stress concentration of a notched specimen can represent the properties of notched zone. The load-displacement diagram from FEM modeling matches with the experiments by the calibrated material properties by compromising two correlations of hardness and strength.

Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method

The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.

Calculations of the polycentric linear molecule H^2+_3 with the finite element method

A fully numerical two-dimensional solution of the Schrödinger equation is presented for the linear polyatomic molecule H^2+_3 using the finite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the singularities and special elements. The accuracy of the results for the 1\sigma and 2\sigma orbitals is of the order of 10^-7 au.

Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.