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At least 199 records · Page 11

Go-Around Criteria Refinement for Transport Category Aircraft

Presently, airline pilots are trained to go around if, when lower than 500 ft above the ground, they are outside of a handful of parameters such as airspeed, position, and rate of descent. At times, pilots do not comply with these criteria, perhaps owing to their conservative nature or complexity. This paper examines potential refinements to the continue-to-land decision from the combined results of three flight simulator experiments. Potential refinements include simplifying the number of parameters and lowering the altitude at which pilots make the decision. First, refinements were developed by evaluating pilots’ touchdown performance and qualitative data in a variety of starting and environmental conditions. Second, 30 of those pilots evaluated the refinements under several induced instabilities during the approach. The results showed little difference in touchdown performance when lowering the decision altitude from 500 to 300 ft; however, significant differences arose when the decision altitude was lowered further to 100 ft. The proposed new criteria include assessments of deviations in airspeed and position, no rate-of-descent audio warning, and having an appropriate engine setting at 1000, 500, and 300 ft height above threshold. Additionally, a recommendation is made that if the proposed criteria are not met at the 1000 or 500 ft height above threshold the pilots may make corrections and continue the approach; however, if the criteria are not met at 300 ft, then a go-around should be performed.

stabilized approach criteria↗

Effect of Grain Refining on Properties of a Cast Superaustenitic Stainless Steel

The goal of this study was to evaluate the industrial performance of cast high-alloy superaustenitic 19Cr-17Ni-6Mo stainless steel by refining the as-cast structure. A grain-refined, as-cast structure was achieved by the in situ inoculation with titanium nitrides (TiN) co-precipitated on previously formed spinel (MgAl{sub 2}O{sub 4}) inclusions, thus promoting heterogeneous nucleation of austenite during solidification. A homogenization heat treatment of the casting did not provide significant changes of the as-cast grain macrostructure in either the base or grain-refined steels. However, it was found that a combination of inoculation with heat treatment is an effective way of reducing interdendritic segregation. The industrial performance which includes the mechanical properties, corrosion resistance, and machinability was evaluated in the heat-treated condition for both base and inoculated steels. Tensile testing revealed improvements in ultimate tensile strength, ductility, and yield strength of the inoculated steel. The room-temperature impact properties exhibited a slight decrease in average impact energy but showed reduced variability in the inoculated steel compared to the base steel. The machining results showed that the inoculated steel had a slight improvement in machinability. The inoculated steel exhibited a lower corrosion rate but showed an increase in mass loss due to pitting. The changes in steel performance were linked to microstructure and nonmetallic inclusion families obtained by automated ASPEX SEM/EDX analysis.

36 MATERIALS SCIENCE↗

The value of continuity: Refined isogeometric analysis and fast direct solvers

Here, we propose the use of highly continuous finite element spaces interconnected with low continuity hyperplanes to maximize the performance of direct solvers. Starting from a highly continuous Isogeometric Analysis (IGA) discretization, we introduce C0-separators to reduce the interconnection between degrees of freedom in the mesh. By doing so, both the solution time and best approximation errors are simultaneously improved. We call the resulting method “refined Isogeometric Analysis (rIGA)”. To illustrate the impact of the continuity reduction, we analyze the number of Floating Point Operations (FLOPs), computational times, and memory required to solve the linear system obtained by discretizing the Laplace problem with structured meshes and uniform polynomial orders. Theoretical estimates demonstrate that an optimal continuity reduction may decrease the total computational time by a factor between p 2 and p 3 , with pp being the polynomial order of the discretization. Numerical results indicate that our proposed refined isogeometric analysis delivers a speed-up factor proportional to p 2 . In a 2D mesh with four million elements and p=5, the linear system resulting from rIGA is solved 22 times faster than the one from highly continuous IGA. In a 3D mesh with one million elements and p=3, the linear system is solved 15 times faster for the refined than the maximum continuity isogeometric analysis.

97 MATHEMATICS AND COMPUTING↗

Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fields

In macromolecular structure refinement, the low observation-to-parameter ratio and the lack of high-resolution data are countered by using a priori information in the form of restraints. Having accurate geometries of the chemical entities in the sample is paramount for generating accurate chemical restraints and, therefore, accurate macromolecular structures. In particular, it is desirable to have accurate restraints for known and novel ligand entities. Quantum mechanics (QM) can minimize the energy of a ligand by adjusting its geometry, and these geometries can be used to generate restraints for macromolecular refinement. This article describes a library of approximately 37 000 small molecules extracted from the Chemical Component Dictionary in the Protein Data Bank and minimized by density-functional QM. The library includes restraint files for use in crystallography or cryo-EM refinement, along with files suitable for molecular-dynamics simulation. Because the geometries are validated using the Cambridge Structural Database, the restraints library provides users with both functional restraints and minimized geometries. This work also provides procedures for generating new and accurate restraints.

Amber↗

Kinetic Modeling of a Silicon Refining Process in a Moist Hydrogen Atmosphere

We developed a kinetic model that considers both silicon loss and boron removal in a metallurgical grade silicon refining process. This model was based on the hypotheses of reversible reactions. The reaction rate coefficient kept the same form but error of terminal boron concentration could be introduced when relating irreversible reactions. Experimental data from published studies were used to develop a model that fit the existing data. At 1500 °C, our kinetic analysis suggested that refining silicon in a moist hydrogen atmosphere generates several primary volatile species, including SiO, SiH, HBO, and HBO{sub 2}. Using the experimental data and the kinetic analysis of volatile species, we developed a model that predicts a linear relationship between the reaction rate coefficient k and both the quadratic function of p(H{sub 2}O) and the square root of p(H{sub 2}). Moreover, the model predicted the partial pressure values for the predominant volatile species and the prediction was confirmed by the thermodynamic calculations, indicating the reliability of the model. We believe this model provides a foundation for designing a silicon refining process with a fast boron removal rate and low silicon loss.

36 MATERIALS SCIENCE↗

Dynamic Recrystallization and Grain Refinement of Fe-P-C-Si and Fe-P-C-Si-N Steels

Grain refinement is an effective technique to improve the mechanical properties of steels. In the present work, single-pass hot compression experiments have been conducted on two different compositions of high phosphorous steels to study the microstructural evolution and ferrite grain refinement at various strain rates and deformation temperatures, i.e., 0.01-10 s{sup −1} and 750-1050 °C, respectively. Optical metallography has been employed to understand the physical processes that take place during hot deformation process. The results indicate that when these compositions of high phosphorous steels are worked at relatively low temperatures in the intercritical regions, a ferrite grain size of 5-7 µm is obtained. It is observed that the grain size decreases with an increase in strain rate and with the decrease in deformation temperature. Based on the values of stress exponent (n) obtained in the present work, dislocation creep is identified as the deformation mechanism. The activation energies for deformation of these two types of high phosphorous steels have been calculated. The effect of the alloying elements on the stress–strain curve, microstructure, and grain refinement has been discussed.

36 MATERIALS SCIENCE↗

Grain Refinement, Microstructure and Mechanical Properties Homogeneity of Mg-Gd-Y-Nd-Zr Alloy During Multidirectional Forging

Multidirectional forging (MDF) of Mg-Gd-Y-Nd-Zr alloy was performed under decreasing temperature condition. The grain refinement, microstructure and mechanical properties homogeneity of Mg-Gd-Y-Nd-Zr alloy during MDF process were investigated. The results show that the grain refinement mechanism of Mg-Gd-Y-Nd-Zr alloy during MDF process was dynamic recrystallization. The dynamic precipitations were observed after MDF process, which were mainly located at the grain boundaries and had a significant influence on the grain refinement, and the amount of dynamic precipitations increased as the MDF passes increase. The microstructure of the billet was not homogeneous due to the deformation and temperature inhomogeneity during MDF process. Optimization MDF process has been proposed, which benefited the microstructure homogeneity and reduced the amount of the dynamic precipitations. Based on the optimization MDF process, the elongation to fracture significantly increased.

36 MATERIALS SCIENCE↗

Grain-Refined Microstructure and Hard Surface Layer Produced by SMRGT Process for Improved Corrosion Behavior of Mg-3Al-1Zn Alloy

To improve the surface properties and performance, a grain-refined surface layer was produced on AZ31B Mg alloy by a newly developed surface nano-crystallization and hardening process called surface mechanical rolling grinding treatment (SMRGT). The grain size refinement and minimal surface hardening were confirmed by the microstructure observations, XRD results and microhardness tests and were attributed to the multipass small strain-induced plastic deformation of the material during the SMRGT process. A nano-grain surface layer (average grain size of ~ 100 nm) and a graded microhardness variation (average ~ 113 HV adjacent to surface) along the thickness direction were generated. The E{sub corr} values of the as-SMRGTed samples were − 1.43 ± 0.03 and − 1.42 ± 0.02 V, increasing by ~ 30-40 mV compared with the values of the as-received (AR) sample (− 1.46 ± 0.02 V), corresponding to i{sub corr} ranging from 3.0 × 10{sup −5} to 1.0 × 10{sup −5} and 5.0 × 10{sup −6} A/cm{sup 2}, respectively. Charge transfer resistance (R{sub ct}) increased from 93.4 to 292.4 and 578.3 Ω (~ 3-6 times) with the increasing number of SMRGT passes. The corrosion resistance improvement was attributed mainly to the dramatic strain-induced surface grain refinement and minimal surface hardening that give rise to a more smooth and densely packed surface state.

36 MATERIALS SCIENCE↗

Implementation of the riding hydrogen model in CCTBX to support the next generation of X-ray and neutron joint refinement in Phenix

A fundamental prerequisite for implementing new procedures of atomic model refinement against neutron diffraction data is the efficient handling of hydrogen atoms. The riding hydrogen model, which constrains hydrogen atom parameters to those of the non-hydrogen atoms, is a plausible parameterization for refinements. This work describes the implementation of the riding hydrogen model in the Computational Crystallography Toolbox and in Phenix. Riding hydrogen atoms can be found in several different configurations that are characterized by specific geometries. For each configuration, the hydrogen atom parameterization and the expressions for the gradients of refinement target function with respect to non-hydrogen parameters are described.

H atom parameterization↗

Online adaptive basis refinement and compression for reduced-order models via vector-space sieving

In many applications, projection-based reduced-order models (ROMs) have demonstrated the ability to provide rapid approximate solutions to high-fidelity full-order models (FOMs). However, there is no a priori assurance that these approximate solutions are accurate; their accuracy depends on the ability of the low-dimensional trial basis to represent the FOM solution. As a result, ROMs can generate inaccurate approximate solutions, e.g., when the FOM solution at the online prediction point is not well represented by training data used to construct the trial basis. To address this fundamental deficiency of standard model-reduction approaches, this work proposes a novel online-adaptive mechanism for efficiently enriching the trial basis in a manner that ensures convergence of the ROM to the FOM, yet does not incur any FOM solves. The mechanism is based on the previously proposed adaptive $h$-refinement method for ROMs, but improves upon this work in two crucial ways. First, the proposed method enables basis refinement with respect to any orthogonal basis (not just the Kronecker basis), thereby generalizing the refinement mechanism and enabling it to be tailored to the physics characterizing the problem at hand. Second, the proposed method provides a fast online algorithm for periodically compressing the enriched basis via an efficient proper orthogonal decomposition (POD) method, which does not incur any operations that scale with the FOM dimension. We report these two features allow the proposed method to serve as (1) a failsafe mechanism for ROMs, as the method enables the ROM to satisfy any prescribed error tolerance online (even in the case of inadequate training), and (2) an efficient online basis-adaptation mechanism, as the combination of basis enrichment and compression enables the basis to adapt online while controlling its dimension.

42 ENGINEERING↗

Recreating the California New Year's Flood Event of 1997 in a Regionally Refined Earth System Model

Abstract The 1997 New Year's flood event was the most costly in California's history. This compound extreme event was driven by a category 5 atmospheric river that led to widespread snowmelt. Extreme precipitation, snowmelt, and saturated soils produced heavy runoff causing widespread inundation in the Sacramento Valley. This study recreates the 1997 flood using the Regionally Refined Mesh capabilities of the Energy Exascale Earth System Model (RRM‐E3SM) under prescribed ocean conditions. Understanding the processes causing extreme events informs practical efforts to anticipate and prepare for such events in the future, and also provides a rich context to evaluate model skill in representing extremes. Three California‐focused RRM grids, with horizontal resolution refinement of 14 km down to 3.5 km, and six forecast lead times, 28 December 1996 at 00Z through 30 December 1996 at 12Z, are assessed for their ability to recreate the 1997 flood. Planetary to synoptic scale atmospheric circulations and integrated vapor transport are weakly influenced by horizontal resolution refinement over California. Topography and mesoscale circulations, such as the Sierra barrier jet, are better represented at finer horizontal resolutions resulting in better estimates of storm total precipitation and storm duration snowpack changes. Traditional time‐series and causal analysis frameworks are used to examine runoff sensitivities state‐wide and above major reservoirs. These frameworks show that horizontal resolution plays a more prominent role in shaping reservoir inflows, namely the magnitude and time‐series shape, than forecast lead time, 2‐to‐4 days prior to the 1997 flood onset.

54 ENVIRONMENTAL SCIENCES↗

A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data

This paper introduces a two-dimensional extension of the well established Rietveld refinement method for modeling neutron time-of-flight powder diffraction data. The novel approach takes into account the variation of two parameters, diffraction angle 2θ and wavelength λ, to optimally adapt to the varying resolution function in diffraction experiments. By doing so, the refinement against angular- and wavelength-dispersive data gets rid of common data-reduction steps and also avoids the loss of high-resolution information typically introduced by integration. In a case study using a numerically simulated diffraction pattern of Rh 0.81 Fe 3.19 N taking into account the layout of the future POWTEX instrument, the profile function as parameterized in 2θ and λ is extracted. As a proof-of-concept, the resulting instrument parameterization is then utilized to perform a typical refinement of the angular- and wavelength-dispersive diffraction pattern of CuNCN, yielding excellent residuals within feasible computational efforts. Another proof-of-concept is carried out by applying the same approach to a real neutron diffraction data set of CuNCN obtained from the POWGEN instrument at the Spallation Neutron Source in Oak Ridge. The paper highlights the general importance of the novel approach for data analysis at neutron time-of-flight diffractometers and its possible inclusion within existing Rietveld software packages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

rmc-discord : reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba 3 Co 2 O 6 (CO 3 ) 0.7 , refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation

TLS modelling was developed by Schomaker and Trueblood to describe atomic displacement parameters through concerted (rigid-body) harmonic motions of an atomic group [Schomaker & Trueblood (1968), Acta Cryst. B24, 63–76]. The results of a TLS refinement are T, L and S matrices that provide individual anisotropic atomic displacement parameters (ADPs) for all atoms belonging to the group. These ADPs can be calculated analytically using a formula that relates the elements of the TLS matrices to atomic parameters. Alternatively, ADPs can be obtained numerically from the parameters of concerted atomic motions corresponding to the TLS matrices. Both procedures are expected to produce the same ADP values and therefore can be used to assess the results of TLS refinement. Here, the implementation of this approach in PHENIX is described and several illustrations, including the use of all models from the PDB that have been subjected to TLS refinement, are provided.

59 BASIC BIOLOGICAL SCIENCES↗

Segmental Refinement: A Multigrid Technique for Data Locality

In this paper, we investigate a domain decomposed multigrid technique, termed segmental refinement, for solving general nonlinear elliptic boundary value problems. We extend the method first proposed in 1994 by analytically and experimentally investigating its complexity. We confirm that communication of traditional parallel multigrid is eliminated on fine grids, with modest amounts of extra work and storage, while maintaining the asymptotic exactness of full multigrid. We observe an accuracy dependence on the segmental refinement subdomain size, which was not considered in the original analysis. Finally, we present a communication complexity analysis that quantifies the communication costs ameliorated by segmental refinement and report performance results with up to 64K cores on a Cray XC30.

97 MATHEMATICS AND COMPUTING↗

Conservative and Accurate Solution Transfer Between High-Order and Low-Order Refined Finite Element Spaces

Here, in this paper, we introduce general transfer operators between high-order and low-order refined finite element spaces that can be used to couple high-order and low-order simulations. Under natural restrictions on the low-order refined space we prove that both the high-to-low-order and low-to-high-order linear mappings are conservative, constant preserving, and high-order accurate. While the proof holds for affine geometries, numerical experiments indicate that the results hold for more general curved meshes. We present several numerical results confirming our analysis and demonstrate the utility of the new mappings in the context of adaptive mesh refinement and conservative multidiscretization coupling.

97 MATHEMATICS AND COMPUTING↗

GPU-Accelerated Asynchronous Error Correction for Mixed Precision Iterative Refinement

In hardware-aware high performance computing, block- asynchronous iteration and mixed precision iterative refinement are two techniques that are applied to leverage the computing power of SIMD accelerators like GPUs. Although they use a very different approach for this purpose, they share the basic idea of compensating the convergence behaviour of an inferior numerical algorithm by a more efficient usage of the provided computing power. In this paper, we want to analyze the potential of combining both techniques. Therefore, we implement a mixed precision iterative refinement algorithm using a block-asynchronous iteration as an error correction solver, and compare its performance with a pure implementation of a block-asynchronous iteration and an iterative refinement method using double precision for the error correction solver. For matrices from theUniversity of FloridaMatrix collection,we report the convergence behaviour and provide the total solver runtime using different GPU architectures.

97 MATHEMATICS AND COMPUTING↗

Using Adaptive Mesh Refinement to Study Grid Resolution Effects for Shock-Boundary Layer Interactions

Adaptive Mesh Refinement (AMR) promises a much more computationally efficient means to obtain a discrete approximation to a continuous boundary value problem of a specified accuracy than classic isotropic grid refinement. The AMR capability of OVERFLOW (a computational fluid dynamics (CFD) code) is utilized to provide estimates of the exact analytical solutions to problems of interest to turbulence modeling. Predictions of surface pressure and skin friction, essentially the state of stress at the surface, shows little difference with grids believed to be "grid resolved." Velocity profiles, on the other hand, show marked differences in flows with shocks. The AMR method, as implemented in OVERFLOW 2.2k, appears to provide the ability to produce arbitrarily accurate solutions at a predictable cost much smaller than classic uniform mesh refinement.

Turbulence Modeling↗