Structural analyses of an RNA stability element interacting with poly(A)
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99 GENERAL AND MISCELLANEOUS↗
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Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts
Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH 3 decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.
36 MATERIALS SCIENCE↗
Rare earth elements: Mendeleev’s bane, modern marvels
The rare earths (REs) are a family of 17 elements that exhibit pronounced chemical similarities as a group, while individually expressing distinctive and varied electronic properties. These atomistic electronic properties are extraordinarily useful and motivate the application of REs in many technologies and devices. From their discovery to the present day, a major challenge faced by chemists has been the separation of RE elements, which has evolved from tedious crystallization to highly engineered solvent extraction schemes. The increasing incorporation and dependence of REs in technology have raised concerns about their sustainability and motivated recent studies for improved separations to achieve a circular RE economy.
charge transport↗
Analysis of Element Size and Element Type on SS304L Material Model Performance
Finite element solutions are only valid if the information inputted into the models is a valid assumption. This is why it is important to determine if the model behaves as expected especially in the material response. Material models that consider deformation in the elastic and plastic regions are desirable. As a material deforms plastically, hardening will occur until the ultimate strength is reached due to the reduction of the cross sectional area in a uniaxial tensile test environment. A phenomenological approximation of this behavior which is known as power law hardening (plh) can be expressed as σ = σ y + K $ϵ^{n}_{p}$ where K and n are empirically determined constants, and σ y is the proportional limit of the material. The first objective of this study is to verify the behavior for a calibrated plh material model for selective deviatoric hexahedral elements when applied to a different material stock. The Sierra SM input for this calibrated model can be found in the appendix. The second objective of this study is to determine the differences in failure characteristics for considerably large shell elements versus that of fine hexahedral elements.
36 MATERIALS SCIENCE↗
Finite element analysis of elasto-plastic soils. Report no. 4: Finite element analysis of elasto-plastic frictional materials for application to lunar earth sciences
The behavior of finite element models employing different constitutive relations to describe the stress-strain behavior of soils is investigated. Three models, which assume small strain theory is applicable, include a nondilatant, a dilatant and a strain hardening constitutive relation. Two models are formulated using large strain theory and include a hyperbolic and a Tresca elastic perfectly plastic constitutive relation. These finite element models are used to analyze retaining walls and footings. Methods of improving the finite element solutions are investigated. For nonlinear problems better solutions can be obtained by using smaller load increment sizes and more iterations per load increment than by increasing the number of elements. Suitable methods of treating tension stresses and stresses which exceed the yield criteria are discussed.
Marr, W. A., Jr.↗
Noncircular orifice holes and advanced fabrication techniques for liquid rocket injectors. Phase 3: Analytical and cold-flow experimental evaluation of rectangular concentric tube injector elements for gas/liquid application. Phase 4: Analytical and experimental evaluation of noncircular injector elements for gas/liquid and liquid/liquid application
Results are presented of a cold-flow and hot-fire experimental study of the mixing and atomization characteristics of injector elements incorporating noncircular orifices. Both liquid/liquid and gas/liquid element types are discussed. Unlike doublet and triplet elements (circular orifices only) were investigated for the liquid/liquid case while concentric tube elements were investigated for the gas/liquid case. It is concluded that noncircular shape can be employed to significant advantage in injector design for liquid rocket engines.
Mchale, R. M.↗
Finite element solution for beams using an element averaging technique
The article investigates the error in the computation of natural frequency through finite element models of the structures when elements of unequal length are chosen and then goes on to suggest an averaging technique for unequal length elements, with different structural properties. Using the element averaging technique, a typical structure has been analysed for its natural frequencies and the results are described.
Bhat, B. R.↗
The finite element duct eigenvalue problem - An improved formulation with Hermitian elements and no-flow condensation
Hermitian elements are used in a finite element solution for the eigenvalue problem in lined ducts with flow. These elements give significantly greater accuracy for reduced dimensionality when compared with Lagrangian elements. Spurious mode generation associated with the Lagrangian formulation is eliminated. A dramatic improvement in the ratio of the number of reliable eigenvalues to the total number of computed eigenvalues is effected by the use of a condensation scheme based on the no-flow eigenvectors. Results are presented for two dimensional and axisymmetric ducts. In the axisymmetric case good resolution is obtained even for high order, high frequency modes by the use of continuously graded meshes.
Astley, R. J.↗
Engine dynamic analysis with general nonlinear finite element codes. Part 2: Bearing element implementation overall numerical characteristics and benchmaking
Finite element codes are used in modelling rotor-bearing-stator structure common to the turbine industry. Engine dynamic simulation is used by developing strategies which enable the use of available finite element codes. benchmarking the elements developed are benchmarked by incorporation into a general purpose code (ADINA); the numerical characteristics of finite element type rotor-bearing-stator simulations are evaluated through the use of various types of explicit/implicit numerical integration operators. Improving the overall numerical efficiency of the procedure is improved.
Padovan, J.↗
Effect of element size on the solution accuracies of finite-element heat transfer and thermal stress analyses of space shuttle orbiter
The effect of element size on the solution accuracies of finite-element heat transfer and thermal stress analyses of space shuttle orbiter was investigated. Several structural performance and resizing (SPAR) thermal models and NASA structural analysis (NASTRAN) structural models were set up for the orbiter wing midspan bay 3. The thermal model was found to be the one that determines the limit of finite-element fineness because of the limitation of computational core space required for the radiation view factor calculations. The thermal stresses were found to be extremely sensitive to a slight variation of structural temperature distributions. The minimum degree of element fineness required for the thermal model to yield reasonably accurate solutions was established. The radiation view factor computation time was found to be insignificant compared with the total computer time required for the SPAR transient heat transfer analysis.
Ko, William L.↗
Finite element analysis in fluids; Proceedings of the Seventh International Conference on Finite Element Methods in Flow Problems, University of Alabama, Huntsville, Apr. 3-7, 1989
Recent advances in computational fluid dynamics are examined in reviews and reports, with an emphasis on finite-element methods. Sections are devoted to adaptive meshes, atmospheric dynamics, combustion, compressible flows, control-volume finite elements, crystal growth, domain decomposition, EM-field problems, FDM/FEM, and fluid-structure interactions. Consideration is given to free-boundary problems with heat transfer, free surface flow, geophysical flow problems, heat and mass transfer, high-speed flow, incompressible flow, inverse design methods, MHD problems, the mathematics of finite elements, and mesh generation. Also discussed are mixed finite elements, multigrid methods, non-Newtonian fluids, numerical dissipation, parallel vector processing, reservoir simulation, seepage, shallow-water problems, spectral methods, supercomputer architectures, three-dimensional problems, and turbulent flows.
Chung, T. J.↗
Analysis of near-field Cassegrain reflector - Plane wave versus element-by-element approach
A near-field Cassegrain reflector (NFCR) is an effective way to magnify a small phased array into a much larger-aperture antenna for limited scan applications. Traditionally the pattern analysis of NFCR is based on a plane wave approach, which simplifies the computation tremendously, but fails to provide design information about the most critical component of the whole antenna system, the feed array. Currently available computers make it possible to calculate the pattern of an NFCR by a more exact element-by-element approach. Each element in the feed array is considered individually, and the diffraction pattern from the subreflector is calculated by the geometrical theory of diffraction (including uniform theories at the shadow boundaries). The field contributions from all elements are superimposed at the curved main reflector surface, and a physical-optics integration is performed to obtain the secondary pattern.
Houshmand, Bijan↗
A novel approach in formulation of special transition elements: Mesh interface elements
The objective of this research program is in the development of more accurate and efficient methods for solution of singular problems encountered in various branches of mechanics. The research program can be categorized under three levels. The first two levels involve the formulation of a new class of elements called 'mesh interface elements' (MIE) to connect meshes of traditional elements either in three dimensions or in three and two dimensions. The finite element formulations are based on boolean sum and blending operators. MEI are being formulated and tested in this research to account for the steep gradients encountered in aircraft and space structure applications. At present, the heat transfer and structural analysis problems are being formulated from uncoupled theory point of view. The status report: (1) summarizes formulation for heat transfer and structural analysis; (2) explains formulation of MEI; (3) examines computational efficiency; and (4) shows verification examples.
Sarigul, Nesrin↗
A two dimensional interface element for coupling of independently modeled three dimensional finite element meshes and extensions to dynamic and non-linear regimes
The work reported here pertains only to the first year of research for a three year proposal period. As a prelude to this two dimensional interface element, the one dimensional element was tested and errors were discovered in the code for built-up structures and curved interfaces. These errors were corrected and the benchmark Boeing composite crown panel was analyzed successfully. A study of various splines led to the conclusion that cubic B-splines best suit this interface element application. A least squares approach combined with cubic B-splines was constructed to make a smooth function from the noisy data obtained with random error in the coordinate data points of the Boeing crown panel analysis. Preliminary investigations for the formulation of discontinuous 2-D shell and 3-D solid elements were conducted.
Aminpour, Mohammad↗
High-Resolution Genuinely Multidimensional Solution of Conservation Laws by the Space-Time Conservation Element and Solution Element Method
In this overview paper, we review the basic principles of the method of space-time conservation element and solution element for solving the conservation laws in one and two spatial dimensions. The present method is developed on the basis of local and global flux conservation in a space-time domain, in which space and time are treated in a unified manner. In contrast to the modern upwind schemes, the approach here does not use the Riemann solver and the reconstruction procedure as the building blocks. The drawbacks of the upwind approach, such as the difficulty of rationally extending the 1D scalar approach to systems of equations and particularly to multiple dimensions is here contrasted with the uniformity and ease of generalization of the Conservation Element and Solution Element (CE/SE) 1D scalar schemes to systems of equations and to multiple spatial dimensions. The assured compatibility with the simplest type of unstructured meshes, and the uniquely simple nonreflecting boundary conditions of the present method are also discussed. The present approach has yielded high-resolution shocks, rarefaction waves, acoustic waves, vortices, ZND detonation waves, and shock/acoustic waves/vortices interactions. Moreover, since no directional splitting is employed, numerical resolution of two-dimensional calculations is comparable to that of the one-dimensional calculations. Some sample applications displaying the strengths and broad applicability of the CE/SE method are reviewed.
Himansu, Ananda↗
Core-Mantle Partitioning of Volatile Elements and the Origin of Volatile Elements in Earth and Moon
Depletions of volatile siderophile elements (VSE; Ga, Ge, In, As, Sb, Sn, Bi, Zn, Cu, Cd) in mantles of Earth and Moon, constrain the origin of volatile elements in these bodies, and the overall depletion of volatile elements in Moon relative to Earth. A satisfactory explanation has remained elusive [1,2]. We examine the depletions of VSE in Earth and Moon and quantify the amount of depletion due to core formation and volatility of potential building blocks. We calculate the composition of the Earth's PUM during continuous accretion scenarios with constant and variable fO2. Results suggest that the VSE can be explained by a rather simple scenario of continuous accretion leading to a high PT metal-silicate equilibrium scenario that establishes the siderophile element content of Earth's PUM near the end of accretion [3]. Core formation models for the Moon explain most VSE, but calculated contents of In, Sn, and Zn (all with Tc < 750 K) are all still too high after core formation, and must therefore require an additional process to explain the depletions in the lunar mantle. We discuss possible processes including magmatic degassing, evaporation, condensation, and vapor-liquid fractionation in the lunar disk.
Righter, Kevin↗
A Comparison of the Measured Scattering Matrix Elements of Polydisperse Systems of Irregular Particles with the Matrix Elements Calculated for Spheres that Have the Same Distribution of Projected Areas
The elements of the scattering or Mueller Matrix for three polydisperse systems of irregular, randomly-oriented particles have been measured in absolute terms as a function of scattering angle for several visible wavelengths. The samples consisted of commercially available silicon dioxide particles that fit three distinct lognormal size distributions. The measured matrix elements were compared with the matrix elements calculated for spheres that had the same refractive index and fitted the same distribution of projected areas. Correlations and discrepancies between the two sets of matrix elements will be discussed.
Holland, A. C.↗
EDS-PhaSe: Phase Segmentation and Analysis from EDS Elemental Map Images Using Markers of Elemental Segregation
Scanning electron microscopy (SEM), combined with energy-dispersive spectroscopy (EDS), is an extensively used technique for in-depth microstructural analysis. Here, we present the EDS-Phase Segmentation (EDS-PhaSe) tool that enables phase segmentation and phase analysis using the EDS elemental map images. Importantly, it converts the EDS map images into estimated composition maps for calculating markers of selective elemental redistribution in the scanned area and creates a phase-segmented micrograph while providing approximate fraction and composition of each identified phase. EDS-PhaSe offers two unique advantages. Firstly, it enables the direct processing of EDS elemental map images without requiring any raw or proprietary data/software, thereby allowing the analysis of EDS results available in the published literature as images. Secondly, it enables segmentation and analysis of phases even when the phase contrast is missing in backscattered micrographs, assisting in correlating the XRD and SEM-EDS data as shown in this work for a AlCoCrFeNi high-entropy alloy.
36 MATERIALS SCIENCE↗