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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Using diglycolamides to improve rare-earth element separation

The family of 17 elements known as the “rare earth elements” are difficult to produce economically. Despite this, they are described as “critical raw materials” because of their unique properties and their various technological applications. This means their use is accelerating globally. Separation of these elements is a fundamental challenge, but this does not daunt Dr Santa Jansone-Popova and her team at Oak Ridge National Laboratory. In recovering praseodymium from neodymium using a variety of ligands known as diglycolamides, she has been demonstrating potentially game-changing advances in liquid-liquid separations that could realise more of these in-demand materials.

Jansone-Popova, Santa↗
NASA NTRS1973

Inter-element relationships between trace elements in primitive carbonaceous and unequilibrated ordinary chondrites.

The results of a search for significant interelement relationships among 13 trace elements in carbonaceous chondrites and 26 elements and the disequilibrium parameter for silicate phases in unequilibrated ordinary chondrites (UOC) indicate pronounced differences in the formation processes of these two sorts of primitive chondrites. Twenty-six pairs of elements are correlated in carbonaceous chondrites and these correlations lend support to a model involving mixing in different ratios of material differing in thermal history. Comparison of the 26 elements in UOC shows that 39 pairs of elements are significantly related and only very volatile elements are correlated with the disequilibrium parameter. Each of the interelement relationships can be specifically ascribed to a metal-silicate fractionation in the solar nebula or to a thermal fractionation.

Kurimoto, R. K.↗
NASA NTRS1989

Adaptive implicit-explicit and parallel element-by-element iteration schemes

Adaptive implicit-explicit (AIE) and grouped element-by-element (GEBE) iteration schemes are presented for the finite element solution of large-scale problems in computational mechanics and physics. The AIE approach is based on the dynamic arrangement of the elements into differently treated groups. The GEBE procedure, which is a way of rewriting the EBE formulation to make its parallel processing potential and implementation more clear, is based on the static arrangement of the elements into groups with no inter-element coupling within each group. Various numerical tests performed demonstrate the savings in the CPU time and memory.

Tezduyar, T. E.↗
NASA NTRS1989

Comparison of boundary element and finite element methods in spur gear root stress analysis

The boundary element method (BEM) is used to compute fillet stress concentration in spur gear teeth. The results are shown to compare favorably with analogous results obtained using the finite element method (FEM). A partially supported thin rim gear is studied. The loading is applied at the pitch point. A three-dimensional analysis is conducted using both the BEM and FEM (NASTRAN). The results are also compared with those of a two-dimensional finite element model. An advantage of the BEM over the FEM is that fewer elements are needed with the BEM. Indeed, in the current study the BEM used 92 elements and 270 nodes whereas the FEM used 320 elements and 2037 nodes. Moreover, since the BEM is especially useful in problems with high stress gradients it is potentially a very useful tool for fillet stress analyses.

Sun, H.↗
NASA NTRS1994

Analysis of random structure-acoustic interaction problems using coupled boundary element and finite element methods

A coupled boundary element (BEM)-finite element (FEM) approach is presented to accurately model structure-acoustic interaction systems. The boundary element method is first applied to interior, two and three-dimensional acoustic domains with complex geometry configurations. Boundary element results are very accurate when compared with limited exact solutions. Structure-interaction problems are then analyzed with the coupled FEM-BEM method, where the finite element method models the structure and the boundary element method models the interior acoustic domain. The coupled analysis is compared with exact and experimental results for a simplistic model. Composite panels are analyzed and compared with isotropic results. The coupled method is then extended for random excitation. Random excitation results are compared with uncoupled results for isotropic and composite panels.

Mei, Chuh↗
NASA NTRS2020

Simulation of Hydrogen Flow in a Nuclear-Thermal Propulsion Reactor Subsystem: Conjugate Heat Transfer in Surrogate Fuel Elements and Flow Through the Dome Inlet to the Fuel Elements

NASA is performing research related to a Nuclear-Thermal Propulsion (NTP) engine as a step toward future manned missions to Mars. BWX Technologies (BWXT), in conjunction with NASA, is developing the reactor subsystem for that NTP engine design. As a subset of the reactor subsystem, the fuel elements have continued to evolve in design, as well. A set of experiments within the Nuclear Thermal Reactor Element Environmental Simulator at NASA Marshall has been developed to compliment that design process, including a series of surrogate fuel elements. Before the experiments of each surrogate can be completed, they must be deemed safe using structural analysis, which itself requires thermal and conjugate heat transfer analyses of the articles. Therefore, conjugate heat transfer simulations of the hydrogen flow through the test article fuel element surrogates were developed to provide estimates of heating, as well as to provide assessments of the fluid flow through the elements. The set of simulations involved not only the separate test conditions, but also a sensitivity study to estimate the effect of physical parameter uncertainty on the selected quantities of interest. Additionally, the fluid flow through the fore section inner plenum dome to the entrances of the fuel elements, another section of the reactor subsystem still under active development, was simulated and analyzed. The simulations show the extent of non-uniformity in the mass flow distribution across the dome outlets. Furthermore, additional analyses estimate the effects of required flow blockages on the potential development of flow dynamics. These analyses were used in the design cycle to make improvements to the reactor subsystem design.

Kalen E. Braman↗
DOE OSTI2021

A virtual element generalization on polygonal meshes of the Scott-Vogelius finite element method for the 2-D Stokes problem

The virtual element method (VEM) is a Galerkin approximation method that extends the finite element method to polytopal meshes. In this paper, we present a conforming formulation that generalizes the Scott-Vogelius finite element method (FEM) for the numerical approximation of the Stokes problem to polygonal meshes in the framework of the virtual element method. In particular, we consider a straightforward application of the virtual element approximation space for scalar elliptic problems to the vector case and approximate the pressure variable through discontinuous polynomials. We assess the effectiveness of the numerical approximation by investigating the convergence on a manufactured solution problem and a set of representative polygonal meshes. We numerically show that this formulation is convergent with optimal convergence rates except for the lowest-order case on triangular and square meshes where the method coincides with the P 1 - P 0 Scott-Vogelius scheme, which is well-known to be unstable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A virtual element generalization on polygonal meshes of the Scott-Vogelius finite element method for the 2-D Stokes problem

The Virtual Element Method (VEM) is a Galerkin approximation method that extends the Finite Element Method (FEM) to polytopal meshes. In this paper, we present a conforming formulation that generalizes the Scott-Vogelius finite element method for the numerical approximation of the Stokes problem to polygonal meshes in the framework of the virtual element method. In particular, we consider a straightforward application of the virtual element approximation space for scalar elliptic problems to the vector case and approximate the pressure variable through discontinuous polynomials. We assess the effectiveness of the numerical approximation by investigating the convergence on a manufactured solution problem and a set of representative polygonal meshes. Finally, we numerically show that this formulation is convergent with optimal convergence rates except for the lowest-order case on triangular meshes, where the method coincides with the $\mathbb{P}_1$ – $\mathbb{P}_0$ Scott-Vogelius scheme, and on square meshes, which are situations that are well-known to be unstable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Major element composition controls rare earth element solubility during leaching of coal fly ash and coal by-products

Coal combustion ash and pre-combustion coal refuse are currently under consideration as potential sources of rare earth elements. One of the early steps in recovering REEs from coal by-products is often acid leaching, which can result in low pH leachates with complex aqueous chemistry. The aim of this work was to understand the connection between REE solubility, pH, and major elemental components of leachates for coal by-products. To accomplish this, we investigated the effects of solids concentration (i.e., pulp density) and pH adjustment on REE solubility in acid leachates of coal fly ashes from the Powder River Basin (PRB) and Appalachian Basin in the United States, and a coal processing refuse from the Southwestern U.S. For PRB ashes, the concentrations of soluble REEs generally increased with increasing pulp density; however, at pulp density values above 80–100 g/L, the soluble REE concentrations in the leachates were markedly lower. Similarly, the soluble concentrations of other major solutes (Fe, Al, Si) that leached from PRB fly ashes were also non-linear with pulp density. These major elements tended to reach maximum concentration values at 60–70 g/L pulp density. In contrast, for the Appalachian fly ashes and the coal by-product, soluble concentrations of REE and major elements in leachates increased linearly with pulp density. Chemical equilibria calculations of mineral saturation indices indicated that trends in soluble REE concentrations could be explained by saturation conditions for Fe and Al-(hydr)oxides and possibly sulfate minerals, but not lanthanide hydroxides. Furthermore, pH adjustment of the acid leachates showed that REEs and many major solutes were removed from solution at pH values above 4.5, also consistent with Fe- and Al-(hydr)oxide precipitation. These results highlight the importance of understanding the chemical composition of leachates when designing REE recovery processes for low-grade geologic feedstocks and that precipitation of hydr(oxide) or sulfate minerals of major elements rather than discreet formation of REE mineral phases could be used for process optimization.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

A novel approach for tetrahedral-element-based finite element simulations of anisotropic hyperelastic intervertebral disc behavior

Intervertebral discs are microstructurally complex spinal tissues that add greatly to the flexibility and mechanical strength of the human spine. Attempting to provide an adjustable basis for capturing a wide range of mechanical characteristics and to better address known challenges of numerical modeling of the disc, we present a robust finite-element-based model formulation for spinal segments in a hyperelastic framework using tetrahedral elements. We evaluate the model stability and accuracy using numerical simulations, with particular attention to the degenerated intervertebral discs and their likely skewed and narrowed geometry. To this end, 1) annulus fibrosus is modeled as a fiber-reinforced Mooney-Rivlin type solid for numerical analysis. 2) An adaptive state-variable dependent explicit time step is proposed and utilized here as a computationally efficient alternative to theoretical estimates. 3) Tetrahedral-element-based FE models for spinal segments under various loading conditions are evaluated for their use in robust numerical simulations. For flexion, extension, lateral bending, and axial rotation load cases, numerical simulations reveal that a suitable framework based on tetrahedral elements can provide greater stability and flexibility concerning geometrical meshing over commonly employed hexahedral-element-based ones for representation and study of spinal segments in various stages of degeneration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Modeling curved interfaces without element‐partitioning in the extended finite element method

Summary In this paper, we model holes and material interfaces (weak discontinuities) in two‐dimensional linear elastic continua using the extended finite element method on higher‐order (spectral) finite element meshes. Arbitrary parametric curves such as rational Bézier curves and cubic Hermite curves are adopted in conjunction with the level set method to represent curved interfaces. Efficient computation of weak form integrals with polynomial integrands is realized via the homogeneous numerical integration scheme—a method that uses Euler's homogeneous function theorem and Stokes' theorem to reduce integration to the boundary of the domain. Numerical integration on cut elements requires the evaluation of a one‐dimensional integral over a parametric curve, and hence, the need to partition curved elements is eliminated. To improve stiffness matrix conditioning, ghost penalty stabilization and the Jacobi preconditioner are used. For material interface problems, we develop an enrichment function that captures weak discontinuities on spectral meshes. Taken together, we show through numerical experiments that these advances deliver optimal algebraic rates of convergence with h ‐refinement ( p =1,2,…,5) and exponential rates of convergence with p ‐refinement ( p =1,2,…,7) for elastostatic problems with holes and material inclusions on Cartesian p th‐order spectral finite element meshes.

Chin, Eric B.↗
DOE OSTI2018

Element mobilization and immobilization from carbonate rocks between CO 2 storage reservoirs and the overlying aquifers during a potential CO 2 leakage

Despite the numerous studies on changes within the reservoir following CO2 injection and the effects of CO2 release into overlying aquifers, little or no literature is available on the effect of CO2 release on rock between the storage reservoirs and subsurface. To address this knowledge gap, relevant rock materials, temperatures and pressures were used to study mineralogical and elemental changes in this intermediate zone. After rocks reacted with CO2, liquid analysis showed an increase of major elements (e.g., Ca, and Mg) and variable concentrations of potential contaminants (e.g., Sr and Ba); lower concentrations were observed in N2 controls. In experiments with As/Cd and/or organic spikes, representing potential contaminants in the CO2 plume originating in the storage reservoir, most or all of these contaminants were removed from the aqueous phase. SEM and Mössbauer spectroscopy results showed the formation of new minerals and Fe oxides in some CO2-reacted samples, indicating potential for contaminant removal through mineral incorporation or adsorption onto Fe oxides. These experiments show the interactions between the CO2-laden plume and the rock between storage reservoirs and overlying aquifers have the potential to affect the level of risk to overlying groundwater, and should be considered during site selection and risk evaluation.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Volatile Element Evidence of Local MORB Mantle Heterogeneity Beneath the Southwest Indian Ridge, 48°–51°E

Abstract The mantle source beneath the Southwest Indian Ridge (SWIR) reflects a complex history of contamination. Magmatic volatile contents are vital tracers of these kinds of heterogeneities, which may fractionate otherwise constant volatile/non‐volatile elemental ratios, such as the H 2 O/Ce ratio. Although several studies have recently used trace element and isotopic data to address mantle source heterogeneity and magmatic processes at SWIR 48°–51°E region, volatile element constraints provide a valuable test of models for the origins of mantle heterogeneities in this region. Here, we present new data for nine rare basaltic glass samples from the 48°–51°E region, which enable careful assessment of the effects of primary versus secondary processes on the glass volatile contents. These samples are strongly affected by variable extents of carbon degassing, and shallow assimilation of Cl‐rich fluid, but also reveal consistently high H 2 O/Ce ratios (458.8 ± 14.9), among the highest in MORBs, that cannot be explained by late‐stage secondary processes, crustal assimilation, or simple melting of peridotite mantle at variable depths. Instead, the high H 2 O/Ce ratios are features of the mantle source composition. The 48°–51°E region is notably more depleted in highly incompatible trace elements relative to other regions of the SWIR, although this depletion is not apparent in H 2 O, which is similarly abundant throughout the SWIR. We link the high H 2 O/Ce ratios in these glasses with other trace element characteristics diagnostic of subduction and fluid addition, suggesting that the mantle source reflects signatures of a refractory mantle residue that previously melted within a subduction zone.

Wang, Wei↗
DOE OSTI2014

Automated identification of elemental ions in macromolecular crystal structures

The solvent-picking procedure in phenix.refine has been extended and combined with Phaser anomalous substructure completion and analysis of coordination geometry to identify and place elemental ions. Many macromolecular model-building and refinement programs can automatically place solvent atoms in electron density at moderate-to-high resolution. This process frequently builds water molecules in place of elemental ions, the identification of which must be performed manually. The solvent-picking algorithms in phenix.refine have been extended to build common ions based on an analysis of the chemical environment as well as physical properties such as occupancy, B factor and anomalous scattering. The method is most effective for heavier elements such as calcium and zinc, for which a majority of sites can be placed with few false positives in a diverse test set of structures. At atomic resolution, it is observed that it can also be possible to identify tightly bound sodium and magnesium ions. A number of challenges that contribute to the difficulty of completely automating the process of structure completion are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Elementally Resolved Dissolution Kinetics of a Ni-Fe-Cr-Mn-Co Multi-Principal Element Alloy in Sulfuric Acid Using AESEC-EIS

Atomic emission spectroelectrochemistry (AESEC) combined with linear sweep voltammetry (LSV) and electrochemical impedance spectroscopy (EIS) provided insights on both active and passive dissolution of Ni-Fe-Cr-Mn-Co multi-principal element alloy. Elemental dissolution rates measured by AESEC during open circuit experiment were in agreement with those extrapolated from AESEC-LSV and indicated element-specific dissolution tendencies. AESEC-EIS at open circuit potential showed nearly in-phase elemental dissolution during potential modulation which suggests direct dissolution from the alloy surface to the electrolyte. In the passive potential domain, no oscillation of the elemental dissolution rate was detected by AESEC-EIS, suggesting non-oxidative chemical dissolution of the outer layer of the passive film. In this case, dissolution at the passive film/electrolyte interface was equal to the metal oxidation rate (passive current density) at the metal/passive film interface and the passive current density was independent of potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Finite Element Modeling of Orthogonal Machining of Brittle Materials Using an Embedded Cohesive Element Mesh

Machining of brittle materials is common in the manufacturing industry, but few modeling techniques are available to predict materials’ behavior in response to the cutting tool. The paper presents a fracture-based finite element model, named embedded cohesive zone–finite element method (ECZ–FEM). In ECZ–FEM, a network of cohesive zone (CZ) elements are embedded in the material body with regular elements to capture multiple randomized cracks during a cutting process. The CZ element is defined by the fracture energy and a scaling factor to control material ductility and chip behavior. The model is validated by an experimental study in terms of chip formation and cutting force with two different brittle materials and depths of cut. The results show that ECZ–FEM can capture various chip forms, such as dusty debris, irregular chips, and unstable crack propagation seen in the experimental cases. For the cutting force, the model can predict the relative difference among the experimental cases, but the force value is higher by 30–50%. The ECZ–FEM has demonstrated the feasibility of brittle cutting simulation with some limitations applied.

Takabi, Behrouz↗
NASA NTRS1976

The quarter-point quadratic isoparametric element as a singular element for crack problems

The quadratic isoparametric elements which embody the inverse square root singularity are used for calculating the stress intensity factors at tips of cracks. The strain singularity at a point or an edge is obtained in a simple manner by placing the mid-side nodes at quarter points in the vicinity of the crack tip or an edge. These elements are implemented in NASTRAN as dummy elements. The method eliminates the use of special crack tip elements and in addition, these elements satisfy the constant strain and rigid body modes required for convergence.

Hussain, M. A.↗