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At least 829 records · Page 46

Comparison Between Ozone Column Depths and Methane Lifetimes Computed By One- and Three-Dimensional Models at Different Atmospheric O(2) Levels

The calculation of ozone column depth as a function of atmospheric O2concentration has been performed multiple times over the past 40 years using one-dimensional (1-D) photochemical models. Several of these calculations [1–3] have been done by the Kasting group. We refer to the current version of that model as the‘standard’1-D model (see §2). Recently, Cooke et al., henceforth C22 ,performed a similar calculation using a three-dimensional (3-D) coupled chemistry-climate model (WACCM6). They found substantially lower ozone column depths at lower pO2levels. For example, at0.01 times the present atmospheric level (PAL) of O(2), Segura et al. calculated 124 Dobson units(DU), whereas C22 calculated a mean column depth of just 66 DU—almost a factor of two lower. This comparison is shown in figure 1. C22 argued, correctly, that 3-D models should be able to do a better job on this problem than 1-D models because ozone column depths are affected by atmospheric transport, e.g. the Brewer–Dobson circulation in the stratosphere that blows ozone from the tropics towards the poles, as well as vertical transport that carries ozone downward from the stratosphere to the troposphere. Meridional transport is absent in 1-D models, and vertical transport is fixed, so model geometry almost certainly contributes to the observed discrepancies in ozone column depth. The 3-D model also has a variable tropopause height (higher at the equator, lower towards the poles), which is difficult to simulate in one dimension.

Atmospheric chemistry↗

Optimization of Orifice Geometry for Cross-Flow Mixing in a Cylindrical Duct

Mixing of gaseous jets in a cross-flow has significant applications in engineering, one example of which is the dilution zone of a gas turbine combustor. Despite years of study, the design of jet injection in combustors is largely based on practical experience. A series of experiments was undertaken to delineate the optimal mixer orifice geometry. A cross-flow to core-flow momentum-flux ratio of 40 and a mass flow ratio of 2.5 were selected as representative of an advanced design. An experimental test matrix was designed around three variables: the number of orifices, the orifice aspect ratio (long-to-short dimension), and the orifice angle. A regression analysis was performed on the data to arrive at an interpolating equation that predicted the mixing performance of orifice geometry combinations within the range of the test matrix parameters. Results indicate that mixture uniformity is a non-linear function of the number of orifices, the orifice aspect ratio, and the orifice angle. Optimum mixing occurs when the asymptotic mean jet trajectories are in the range of 0.35 less than r/R less than 0.5 (where r = 0 is at the mixer wall) at z/R = 1.0. At the optimum number of orifices, the difference between shallow-angled slots with large aspect ratios and round holes is minimal and either approach will lead to good mixing performance. At the optimum number of orifices, it appears possible to have two local optimums where one corresponds to an aspect ratio of 1.0 and the other to a high aspect ratio.

Sowa, W. A.↗

The Variable Continuous Bimaterial Interface in the San Jacinto Fault Zone Revealed by Dense Seismic Array Analysis of Fault Zone Head Waves

Key factors controlling earthquake ruptures include fault geometry, continuity, and seismic velocity structure around the fault. We present a novel tool that better informs deep bimaterial fault geometry embedded in distributed damage and seismicity, associated velocity contrasts across the fault, and their correlations with surface complexities. The method employs fault zone head and direct body waves and is applied to recordings from five spatiotemporally different seismic arrays along the complex San Jacinto fault zone (SJFZ) in southern California. We detect and distinguish these signals based on instantaneous phase coherence and relative energy in a cascading manner from one scale array to another. The analysis reveals a >70-km long continuous bimaterial interface within the SJFZ with several deep northeast dipping fault segments. The northern SJFZ, for instance, locates ~7 km northeast of its surface expression at 18-km depth. P-wave velocity contrasts range from near 0% to >15%, consistent with other bimaterial faults, and differ by a few % depending on fault-array azimuth, implying directional-dependent velocity contrasts. S-wave head waves and velocity contrasts are also imaged for the first time at the southern SJFZ, averaging to 2.9% in agreement with tomography results. The imaged geometry and continuity suggest the SJFZ initiated along remnant tectonic structures and translates to a rupture potential of M > 7.2, i.e., the sizes of its largest paleo-earthquakes. The P and S contrasts, and their ratios, have important implications for earthquake rupture speed, mode, directivity, and frictional heating along the SJFZ and other major faults globally.

58 GEOSCIENCES↗

Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system structural components

The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

Cruse, T. A.↗

Probabilistic Structural Analysis Methods for select space propulsion system structural components (PSAM)

The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

Cruse, T. A.↗

Shape design sensitivities using fully automatic 3-D mesh generation

Previous work in three dimensional shape optimization involved specifying design variables by associating parameters directly with mesh points. More recent work has shown the use of fully-automatic mesh generation based upon a parameterized geometric representation. Design variables have been associated with a mathematical model of the part rather than the discretized representation. The mesh generation procedure uses a nonuniform grid intersection technique to place nodal points directly on the surface geometry. Although there exists an associativity between the mesh and the geometrical/topological entities, there is no mathematical functional relationship. This poses a problem during certain steps in the optimization process in which geometry modification is required. For the large geometrical changes which occur at the beginning of each optimization step, a completely new mesh is created. However, for gradient calculations many small changes must be made and it would be too costly to regenerate the mesh for each design variable perturbation. For that reason, a local remeshing procedure has been implemented which operates only on the specific edges and faces associated with the design variable being perturbed. Two realistic design problems are presented which show the efficiency of this process and test the accuracy of the gradient computations.

Botkin, M. E.↗

Assessment of Process Modeling Tools for Determining Variability in Additively Manufactured Parts

The Advanced Materials and Manufacturing Technologies (AMMT) program aims to accelerate the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy However, the unique aspects of additive manufacturing (AM) materials in terms of their processing history, microstructure, and properties, are a major barrier for qualification and certification of nuclear components. Much of this challenge may be attributed to component scale variations in microstructure and properties that are driven by local influences of process conditions and geometry on thermal history, melt pool dynamics, and corresponding microstructure evolution. Computational modeling tools may be helpful in this regard to aid in predicting and controlling this level of variability. The purpose of this report is to review the current state-of-the-art for process modeling with regards to metal AM. For this purpose, we consider specifically the case study of laser powder bed fusion (LPBF) processing of SS316, a family of alloys that are both commonly used in nuclear energy applications and suitable for AM processing. The report first introduces the necessary components of a process modeling workflow, followed by a review of the current status of each. At the end, application of these modeling tools to understanding variability in AM process given their current state are considered, and recommendations for future development are proposed

36 MATERIALS SCIENCE↗

Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials

The rigid constraints of chemistry-dictated by quantum mechanics and the discrete nature of the atom-limit the set of observable atomic crystal structures. What structures are possible in the absence of these constraints? Here, we systematically crystallize one-component systems of particles interacting with isotropic multiwell pair potentials. We investigate two tunable families of pairwise interaction potentials. Our simulations self-assemble a multitude of crystal structures ranging from basic lattices to complex networks. Sixteen of the structures have natural analogs spanning all coordination numbers found in inorganic chemistry. Fifteen more are hitherto unknown and occupy the space between covalent and metallic coordination environments. The discovered crystal structures constitute targets for self-assembly and expand our understanding of what a crystal structure can look like.

crystal structures↗

A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3

The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3’s structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin–phonon and spin–lattice coupling of ML CrI3. We exploit a recently developed surrogate Hessian DMC line search technique to determine CrI3’s ML geometry with DMC accuracy, yielding lattice parameters in good agreement with recently published STM measurements—an accomplishment given the ~10% variability in previous DFT-derived estimates depending upon the functional. Strikingly, we find that previous DFT predictions of ML CrI3’s magnetic spin moments are correct on average across a unit cell but miss critical local spatial fluctuations in the spin density revealed by more accurate DMC. DMC predicts that magnetic moments in ML CrI3 are 3.62 μB per chromium and -0.145 μB per iodine, both larger than previous DFT predictions. The large disparate moments together with the large spin–orbit coupling of CrI3’s I-p orbital suggest a ligand superexchange-dominated magnetic anisotropy in ML CrI3, corroborating recent observations of magnons in its 2D limit. We also find that ML CrI3 exhibits a substantial spin–phonon coupling of ~3.32 cm-1. Our work, thus, establishes many of ML CrI3’s key properties, while also continuing to demonstrate the pivotal role that DMC can assume in the study of magnetic and other 2D materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Statistically Resolved Planetary Boundary Layer Height Diurnal Variability Using Spaceborne Lidar Data

The Planetary Boundary Layer Height (PBLH) significantly impacts weather, climate, and air quality. Understanding the global diurnal variation of the PBLH is particularly challenging due to the necessity of extensive observations and suitable retrieval algorithms that can adapt to diverse thermodynamic and dynamic conditions. This study utilized data from the Cloud-Aerosol Transport System (CATS) to analyze the diurnal variation of PBLH in both continental and marine regions. By leveraging CATS data and a modified version of the Different Thermo-Dynamics Stability (DTDS) algorithm, along with machine learning denoising, the study determined the diurnal variation of the PBLH in continental mid-latitude and marine regions. The CATS DTDS-PBLH closely matches ground-based lidar and radiosonde measurements at the continental sites, with correlation coefficients above 0.6 and well-aligned diurnal variability, although slightly overestimated at nighttime. In contrast, PBLH at the marine site was consistently overestimated due to the viewing geometry of CATS and complex cloud structures. The study emphasizes the importance of integrating meteorological data with lidar signals for accurate and robust PBLH estimations, which are essential for effective boundary layer assessment from satellite observations.

54 ENVIRONMENTAL SCIENCES↗

GEMPAK: An arbitrary aircraft geometry generator

A computer program, GEMPAK, has been developed to aid in the generation of detailed configuration geometry. The program was written to allow the user as much flexibility as possible in his choices of configurations and the detail of description desired and at the same time keep input requirements and program turnaround and cost to a minimum. The program consists of routines that generate fuselage and planar-surface (winglike) geometry and a routine that will determine the true intersection of all components with the fuselage. This paper describes the methods by which the various geometries are generated and provides input description with sample input and output. Also included are descriptions of the primary program variables and functions performed by the various routines. The FORTRAN program GEMPAK has been used extensively in conjunction with interfaces to several aerodynamic and plotting computer programs and has proven to be an effective aid in the preliminary design phase of aircraft configurations.

Stack, S. H.↗

Climate monitoring from space - Asynoptic sampling considerations

Asynoptic sampling for orbits and viewing geometries for climate monitoring from space is discussed. The basic physical processes pertinent to climate are reviewed. Two classes of variability are identified which challenge the information content of asynoptic sampling: irregular and diurnal variability. The limitations of nadir- and limb-viewing instruments, scanning radiometers, and wide FOV radiometers are discussed. The implications of variability for single and multiple orbital platforms are considered.

Salby, Murry L.↗

Analysis of turbomachine viscous losses affected by changes in blade geometry

The effect of changes in blade geometry on the viscous losses in turbomachines is analyzed. The viscous losses can be expressed as a function of three variables: the blade height-to spacing ratio, the solidity, and a blade-height Reynolds number. A method of optimizing the number of blades and the solidity is given. The effect of trailing-edge blockage on blade loss and its effect on the choice of blade number for a particular design are also discussed.

Miser, James W↗

Thermal IR exitance model of a plant canopy

A thermal IR exitance model of a plant canopy based on a mathematical abstraction of three horizontal layers of vegetation was developed. Canopy geometry within each layer is quantitatively described by the foliage and branch orientation distributions and number density. Given this geometric information for each layer and the driving meteorological variables, a system of energy budget equations was determined and solved for average layer temperatures. These estimated layer temperatures, together with the angular distributions of radiating elements, were used to calculate the emitted thermal IR radiation as a function of view angle above the canopy. The model was applied to a lodgepole pine (Pinus contorta) canopy over a diurnal cycle. Simulated vs measured radiometric average temperatures of the midcanopy layer corresponded with 2 C. Simulation results suggested that canopy geometry can significantly influence the effective radiant temperature recorded at varying sensor view angles.

Kimes, D. S.↗

The optical polarization properties of X-ray-selected BL Lacertae objects

We discuss the optical polarization properties of X-ray-selected BL Lacertae objects (XSBLs) as determined from 3 yr of monitoring the polarization of 37 BL Lac objects and candidates. The observed objects include a complete X-ray flux limited sample drawn from the Einstein Extended Medium Sensitivity Survey (EMSS). We find that the majority of the XSBLs classified solely on the appearance of their optical spectra are true members of the class of BL Lacertae objects since they possess intrinsically polarized and variable continua. The duty cycle of polarized emission (fraction of time spent with the degree of polarization greater than 4%) from XSBLs is 44%. The maximum observed percent polarizations are of order 10%, considerably below the maximum values observed for radio-selected BL Lacertae objects and blazars (30%-40%). While XSBLs have variable polarized emission, the majority (approximately equal to 85%) have preferred polarization position angles on timescales at least as long as 3 yr. This reflects stability in the geometry of the region emitting the linearly polarized optical emission. We describe the spectral dependence of the degree of polarization and discuss some of the possible mechanisms producing the observed characteristics. While dilution of the polarized emission by the host galaxy starlight is certainly present in some objects, we demonstrate that the average polarization properties of XSBLs derived from our observations are not drastically affected by this effect. While the confirmed BL Lac objects are shown to be photometric variables, the objects in our monitored sample did not display the larger than 1 mag variations generally used to characterize the optical variability of radio-selected BL Lacertae objects or blazars in general.

Jannuzi, Buell T.↗

Aerodynamic sensitivities from subsonic, sonic and supersonic unsteady, nonplanar lifting-surface theory

The technique of implicit differentiation has been used in combination with linearized lifting-surface theory to derive analytical expressions for aerodynamic sensitivities (i.e., rates of change of lifting pressures with respect to general changes in aircraft geometry, including planform variations) for steady or oscillating planar or nonplanar lifting surfaces in subsonic, sonic, or supersonic flow. The geometric perturbation is defined in terms of a single variable, and the user need only provide simple expressions or similar means for defining the continuous or discontinuous global or local perturbation of interest. Example expressions are given for perturbations of the sweep, taper, and aspect ratio of a wing with trapezoidal semispan planform. In addition to direct computational use, the analytical method presented here should provide benchmark criteria for assessing the accuracy of aerodynamic sensitivities obtained by approximate methods such as finite geometry perturbation and differencing. The present process appears to be readily adaptable to more general surface-panel methods.

Yates, E. Carson, Jr.↗

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗