SEARCH · Engineering Papers

Results for “simulation decomposition”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,009 records · Page 56

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

Understanding and controlling heat transfer across interfaces has become an important issue for the performance of micro- and nanoscale electronics, as well as achieving a high figure of merit for thermoelectrics. Intrinsic and extrinsic defects can have a significant impact on thermal transport in bulk materials and across interfaces, but the mechanism is not well understood. Here, nonequilibrium molecular dynamics simulations are used to determine the impact of interfacial atomic vacancies on thermal transport across a Cu/Si junction. In contrast to the reduction in thermal transport typically seen with bulk defects, we find that by introducing atomic vacancies at a concentration of 6.3% near the interface in either or both materials, the interfacial thermal conductance can be increased by up to 76%. By controlling the initial positions of the vacancies and keeping track of their movements and population, we find that interfacial thermal transport is dependent on temperature, vacancy concentration, and distribution, and a positive correlation between the conductance and point defect activities (extent of vacancy migration, rate of Frenkel defect creation and annihilation) is observed. Further calculations based on the phonon density of states and normal mode decomposition reveal that the increase in interfacial thermal conductance originates primarily from high-frequency phonons, supported by enhanced inelastic phonon transport which contributes to more than 60% of the increase. Our findings suggest a practical way to manipulate inelastic phonon conversion through the presence of defects, which provides an alternative perspective on improving thermal transport between materials with a large lattice mismatch.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1993

Implementation of ADI: Schemes on MIMD parallel computers

In order to simulate the effects of the impingement of hot exhaust jets of High Performance Aircraft on landing surfaces a multi-disciplinary computation coupling flow dynamics to heat conduction in the runway needs to be carried out. Such simulations, which are essentially unsteady, require very large computational power in order to be completed within a reasonable time frame of the order of an hour. Such power can be furnished by the latest generation of massively parallel computers. These remove the bottleneck of ever more congested data paths to one or a few highly specialized central processing units (CPU's) by having many off-the-shelf CPU's work independently on their own data, and exchange information only when needed. During the past year the first phase of this project was completed, in which the optimal strategy for mapping an ADI-algorithm for the three dimensional unsteady heat equation to a MIMD parallel computer was identified. This was done by implementing and comparing three different domain decomposition techniques that define the tasks for the CPU's in the parallel machine. These implementations were done for a Cartesian grid and Dirichlet boundary conditions. The most promising technique was then used to implement the heat equation solver on a general curvilinear grid with a suite of nontrivial boundary conditions. Finally, this technique was also used to implement the Scalar Penta-diagonal (SP) benchmark, which was taken from the NAS Parallel Benchmarks report. All implementations were done in the programming language C on the Intel iPSC/860 computer.

Vanderwijngaart, Rob F.↗

NASA NTRS2012

Turbulent Statistics from Time-Resolved PIV Measurements of a Jet Using Empirical Mode Decomposition

Empirical mode decomposition is an adaptive signal processing method that when applied to a broadband signal, such as that generated by turbulence, acts as a set of band-pass filters. This process was applied to data from time-resolved, particle image velocimetry measurements of subsonic jets prior to computing the second-order, two-point, space-time correlations from which turbulent phase velocities and length and time scales could be determined. The application of this method to large sets of simultaneous time histories is new. In this initial study, the results are relevant to acoustic analogy source models for jet noise prediction. The high frequency portion of the results could provide the turbulent values for subgrid scale models for noise that is missed in large-eddy simulations. The results are also used to infer that the cross-correlations between different components of the decomposed signals at two points in space, neglected in this initial study, are important.

Dahl, Milo D.↗

NASA NTRS2012

Turbulent Statistics from Time-Resolved PIV Measurements of a Jet Using Empirical Mode Decomposition

Dahl, Milo D.↗

NASA NTRS2013

Turbulent Statistics From Time-Resolved PIV Measurements of a Jet Using Empirical Mode Decomposition

Dahl, Milo D.↗

NASA NTRS1997

Interannual Variability in Soil Trace Gas (CO2, N2O, NO) Fluxes and Analysis of Controllers

Interannual variability in flux rates of biogenic trace gases must be quantified in order to understand the differences between short-term trends and actual long-term change in biosphere-atmosphere interactions. We simulated interannual patterns (1983-1988) of global trace gas fluxes from soils using the NASA Ames model version of CASA (Carnegie-Ames-Stanford Approach) in a transient simulation mode. This ecosystem model has been recalibrated for simulations driven by satellite vegetation index data from the NOAA Advanced Very High Resolution Radiometer (AVHRR) over the mid-1980s. The predicted interannual pattern of soil heterotropic CO2 emissions indicates that relatively large increases in global carbon flux from soils occurred about three years following the strong El Nino Southern Oscillation (ENSO) event of 1983. Results for the years 1986 and 1987 showed an annual increment of +1 Pg (1015 g) C-CO2 emitted from soils, which tended to dampen the estimated global increase in net ecosystem production with about a two year lag period relative to plant carbon fixation. Zonal discrimination of model results implies that 80-90 percent of the yearly positive increments in soil CO2 emission during 1986-87 were attributable to soil organic matter decomposition in the low-latitudes (between 30 N and 30 S). Soils of the northern middle-latitude zone (between 30 N and 60 N) accounted for the residual of these annual increments. Total annual emissions of nitrogen trace gases (N2O and NO) from soils were estimated to vary from 2-4 percent over the time period modeled, a level of variability which is consistent with predicted interannual fluctuations in global soil CO2 fluxes. Interannual variability of precipitation in tropical and subtropical zones (30 N to 20 S appeared to drive the dynamic inverse relationship between higher annual emissions of NO versus emissions of N2O. Global mean emission rates from natural (heterotrophic) soil sources over the period modeled (1983-1988) were estimated at 57.1 Pg C-CO2yr-1, 9.8Tg (1012 g) N-NO yr-1, and 9.7 Tg N-N2O yr-1. Chemical fertilizer contributions to global soil N gas fluxes were estimated at between 1.3 to 7.3 Tg N-NO yr-1, and 1.2 to 4.0 Tg N-N2O yr-1.

Potter, C.↗

DOE OSTI2023

Exceptional Thermochemical Stability of Graphene on N-Polar GaN for Remote Epitaxy

In this study, we investigate the thermochemical stability of graphene on the GaN substrate for metal–organic chemical vapor deposition (MOCVD)-based remote epitaxy. Despite excellent physical properties of GaN, making it a compelling choice for high-performance electronic and light-emitting device applications, the challenge of thermochemical decomposition of graphene on a GaN substrate at high temperatures has obstructed the achievement of remote homoepitaxy via MOCVD. Our research uncovers an unexpected stability of graphene on N-polar GaN, thereby enabling the MOCVD-based remote homoepitaxy of N-polar GaN. Our comparative analysis of N- and Ga-polar GaN substrates reveals markedly different outcomes: while a graphene/N-polar GaN substrate produces releasable microcrystals (μCs), a graphene/Ga-polar GaN substrate yields nonreleasable thin films. We attribute this discrepancy to the polarity-dependent thermochemical stability of graphene on the GaN substrate and its subsequent reaction with hydrogen. Evidence obtained from Raman spectroscopy, electron microscopic analyses, and overlayer delamination points to a pronounced thermochemical stability of graphene on N-polar GaN during MOCVD-based remote homoepitaxy. Molecular dynamics simulations, corroborated by experimental data, further substantiate that the thermochemical stability of graphene is reliant on the polarity of GaN, due to different reactions with hydrogen at high temperatures. In conclusion, based on the N-polar remote homoepitaxy of μCs, the practical application of our findings was demonstrated in fabrication of flexible light-emitting diodes composed of p–n junction μCs with InGaN heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Separating radiative forcing by aerosol–cloud interactions and rapid cloud adjustments in the ECHAM–HAMMOZ aerosol–climate model using the method of partial radiative perturbations

Using the method of offline radiative transfer modeling within the partial radiative perturbation (PRP) approach, the effective radiative forcing by aerosol–cloud interactions (ERF aci ) in the ECHAM–HAMMOZ aerosol climate model is decomposed into a radiative forcing by anthropogenic cloud droplet number change and adjustments of the liquid water path and cloud fraction.The simulated radiative forcing by anthropogenic cloud droplet number change and liquid water path adjustment are of approximately equal magnitude at –0.52 and –0.53 W m –2 , respectively, while the cloud-fraction adjustment is somewhat weaker at –0.31 W m –2 (constituting 38 %, 39 %, and 23 %of the total ERFaci, respectively); geographically, all three ERF aci components in the simulation peak over China, the subtropical eastern ocean boundaries,the northern Atlantic and Pacific oceans, Europe, and eastern North America (in order of prominence). Spatial correlations indicate that the temporal-mean liquid water path adjustment is proportional to the temporal-mean radiative forcing, while the relationship between cloud-fraction adjustment and radiative forcing is less direct. While the estimate of warm-cloud ERF aci is relatively insensitive to the treatment of ice and mixed-phase cloud overlying warm cloud, there are indications that more restrictive treatments of ice in the column result in a low bias in the estimated magnitude of the liquid water path adjustment and a high bias in the estimated magnitude of the droplet number forcing. Since the present work is the first PRP decomposition of the aerosol effective radiative forcing into radiative forcing and rapid cloud adjustments, idealized experiments are conducted to provide evidence that the PRP results are accurate. The experiments show that using low-frequency(daily or monthly) time-averaged model output of the cloud property fields underestimates the ERF, but 3-hourly mean output is sufficiently frequent.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2019

Numerical Investigation and Optimization of a Flushwall Injector for Scramjet Applications at Hypervelocity Flow Conditions

An investigation utilizing Reynolds-averaged simulations (RAS) was performed in order to find optimal designs for an interdigitated flushwall injector suitable for scramjet applications at hypervelocity conditions. The flight Mach number, duct height, spanwise width, and injection angle were the design variables selected to maximize two objective functions: the thrust potential and combustion efficiency. A Latin hypercube sampling design-of-experiments method was used to select design points for RAS. A methodology was developed that automated building geometries and generating grids for each design. The ensuing RAS analysis generated the performance database from which the two objective functions of interest were computed using a one-dimensional performance utility. The data were fitted using four surrogate models: an artificial neural network (ANN) model, a cubic polynomial, a quadratic polynomial, and a Kriging model. Variance-based decomposition showed that both objective functions were primarily driven by changes in the duct height. Multiobjective design optimization was performed for all four surrogate models via a genetic algorithm method. Optimal solutions were obtained at the upper and lower bounds of the flight Mach number range. The Kriging model obtained an optimal solution set that predicted high values for both objective functions. Additionally, three challenge points were selected to assess the designs on the Pareto fronts. Further sampling among the designs of the Pareto fronts are required in order to lower the errors and perform more accurate surrogate-based optimization. sed optimization.

Shenoy, Rajiv R.↗

DOE OSTI2025

Overview of the SCEC/USGS Community Stress Drop Validation Study Using the 2019 Ridgecrest Earthquake Sequence

We present initial findings from the ongoing Community Stress Drop Validation Study to compare spectral stress-drop estimates for earthquakes in the 2019 Ridgecrest, California, sequence. This study uses a unified dataset to independently estimate earthquake source parameters through various methods. Stress drop, which denotes the change in average shear stress along a fault during earthquake rupture, is a critical parameter in earthquake science, impacting ground motion, rupture simulation, and source physics. Spectral stress drop is commonly derived by fitting the amplitude-spectrum shape, but estimates can vary substantially across studies for individual earthquakes. Sponsored jointly by the U.S. Geological Survey and the Statewide (previously, Southern) California Earthquake Center our community study aims to elucidate sources of variability and uncertainty in earthquake spectral stress-drop estimates through quantitative comparison of submitted results from independent analyses. The dataset includes nearly 13,000 earthquakes ranging from M 1 to 7 during a two-week period of the 2019 Ridgecrest sequence, recorded within a 1° radius. Here, in this article, we report on 56 unique submissions received from 20 different groups, detailing spectral corner frequencies (or source durations), moment magnitudes, and estimated spectral stress drops. Methods employed encompass spectral ratio analysis, spectral decomposition and inversion, finite-fault modeling, ground-motion-based approaches, and combined methods. Initial analysis reveals significant scatter across submitted spectral stress drops spanning over six orders of magnitude. However, we can identify between-method trends and offsets within the data to mitigate this variability. Averaging submissions for a prioritized subset of 56 events shows reduced variability of spectral stress drop, indicating overall consistency in recovered spectral stress-drop values.

58 GEOSCIENCES↗

NASA NTRS1998

Monitoring of Volcanogenic CO2-Induced Tree Kills with AVIRIS Image Data at Mammoth Mountain, California

Elevated cold CO2 emissions from the flank of Mammoth Mountain volcano on the southwest rim of the Long Valley Caldera, eastern California, have been the cause of over 100 acres of dead trees in that area since 1990. The source of the CO2 gas is thought to be from one or more magmatic intrusion(s) beneath Mammoth Mountain and is probably related to a period of seismic unrest that began in 1989. The gas rises to the surface probably from depths of a few kilometers, along faults and fracture zones. The gas is at ambient temperature and diffuses from the soil rather than discharging from distinct vents. Typically, soil gas concentrations in tree-kill areas range from 10% to over 90% CO2 by volume, as compared to normal background of < 1% in healthy forest. The gas composition is predominantly CO2 mixed with air (sulfur gases are not elevated), and C and He isotopic ratios are consistent with a magmatic origin for the gas. The total CO2 emission has been estimated at 1200 tons/day, comparable to the emissions at Kilauea. Some of the dead trees are as old as 250 years, suggesting that similar anomalous gas discharge has not occurred over the previous few hundred years. The delta C-13/12 ratio in the Mammoth Mountain CO2 emission averages about -4.5 (PDB standard). This is consistent with a mantle source for the carbon. However, the large volume of the emission suggests that not all of the CO2 is necessarily being generated from the 1989 intrusion. The voluminous gas could be leaking from a vapor-rich zone, capped by an impermeable layer, that was supplied CO2 from degassing of many small magma bodies that intruded beneath the mountain over a period of decades or centuries. Earthquakes in 1989 could have fractured the capping layer and provided pathways for the escape Of CO2 to the surface. Alternatively, some of the CO2 could be derived from contact metamorphism of carbonate rocks intruded by magma. Carbonate-bearing Paleozoic roof pendents crop out in close proximity to Mammoth Mountain. It is possible that similar rocks could occur at depth beneath Mammoth Mountain, and could have contributed CO2 from thermal decomposition caused from recent intrusions. We hope to determine the C-13/12 ratio of a suite of samples to demonstrate if the carbonate rocks could be the source of at least part of the 1990-97 CO2 emission. To better understand the behavior of the CO2 gas, we have used hyperspectral imagery data of Mammoth Mountain acquired from the Airborne Visual/Infrared Imaging Spectrometer (AVIRIS) to map out areas of dead trees. The areas of tree kill have increased in size from about 50 acres in 1994 to about 100 acres in 1997. Tree kill is the major surface manifestation of the carbon dioxide flux at Mammoth Mountain, is widely dispersed, and has been cursorily mapped by regular field mapping techniques in the area. Initial investigations using airborne digital imagery from the Thematic Mapper Simulator (NS001) and AVIRIS instruments have shown extremely encouraging results for complete delineation of the vegetation anomalies. The most successful maps (when compared with ground truth) were developed using AVIRIS data with spectral angle mapper and matched filter algorithms with a data set that was reduced to maximum variance via the minimum noise fraction transformation. The result of this work is a series of maps that show the tree kill areas occurring in an halo-pattern surrounding the base of Mammoth Mountain. We are applying these same techniques to earlier AVIRIS images of Mammoth Mountain to examine the progression of the tree kill areas over time. Temporal maps of the tree kill areas may assist in constructing a picture of the structure beneath Mammoth Mountain.

Hausback, Brian P.↗

DOE OSTI2025

Topologically Protected Flatness in Chiral Moiré Heterostructures

The observation of delicate correlated phases in twisted heterostructures of graphene and transition metal dichalcogenides suggests that moiré flat bands are intrinsically resilient against certain types of disorder. Here, we investigate the robustness of moiré flat bands in the chiral limit of the Bistritzer-MacDonald model—applicable to both platforms in certain limits—and demonstrate drastic differences between the first magic angle and higher magic angles in response to chiral symmetric disorder that arise, for instance, from lattice relaxation. We understand these differences using a hidden constant of motion that permits the decomposition of the non-Abelian gauge field induced by interlayer tunnelings into two decoupled Abelian ones. At all magic angles, the resulting effective magnetic field splits into an anomalous contribution and a fluctuating part. The anomalous field maps the moiré flat bands onto a zeroth Dirac Landau level, whose flatness withstands any chiral symmetric perturbation such as nonuniform magnetic fields due to a topological index theorem—thereby underscoring a topological mechanism for band flatness. Only the first magic angle can fully harness this topological protection due to its weak fluctuating magnetic field. In higher magic angles, the amplitude of fluctuations largely exceeds the anomalous contribution, which we find results in a physically meaningless chiral operator and an extremely large sensitivity to microscopic details and an exponential collapse of the single-particle gap. Through numerical simulations, we further study various types of disorder and identify the scattering processes that are enhanced or suppressed in the chiral limit. Interestingly, we find that the topological suppression of disorder broadening persists away from the chiral limit and is further accentuated by isolating a single sublattice polarized flat band in energy. Our analysis suggests the Berry curvature hot spot at the top of the K and K ′ valence band in the transition metal dichalcogenide monolayers is essential for the stability of its moiré flat bands and their correlated states. Published by the American Physical Society 2025

Crépel, Valentin (ORCID:0000000302403412)↗

NASA NTRS2001

Fitting Vibrational Energy Parameters to Falloff Experiments: CH3 + CH3 + He (0.6-2 Torr 200-298 K)

There are many reported experiments and theoretical calculations for the combination of methyl free radicals diluted in a non-reactive 'deactivator. At high pressure the ethane (C2H6) combination product is the sole product; with decreasing pressure the chemically activated C2H6 will decompose. The falloff in the observed rate coefficient is the result of the competition between collisional stabilization of the chemically activated CA and unimolecular decomposition. The dependence of the rate coefficient on pressure, temperature and collision properties is complex and can not be calculated from first principles. The understanding of this system is not only of fundamental importance but is relevant to the recent detection of methyl free radicals in the atmospheres of Saturn - and Neptune. The temperatures of these outer planet atmospheres are in the 140-200 K region with total pressures (predominately H2 and He) less than 0.2 Torr. Experimentally determined rate coefficients have been reported for this reaction at T = 296-906 K and T = 200-408 K mostly with argon as the deactivator. At T = 200 K only the high pressure rate coefficient has been determined. Complete falloff curves over a wide temperature range (200-1600 K) with a variety of weak collider models used to simulate argon as the deactivator have also been reported by Klippenstein and Harding (KH). More recently we have reported the experimental rate coefficients in the falloff region with helium as the deactivator at 200 and 298 K. In this paper we have used the calculated falloff curves reported by KH for argon to determine the average energy transferred per collision for helium in our recently reported experiments. Collision rates were converted using Lennard Jones parameters; the temperature dependence of this conversion factor is noted. The helium experiments were consistent with a down of approximately 100 cm (exp-1); the temperature dependence was slight. The magnitude of down and its temperature dependence will be compared to other systems with similar substrate complexity and reaction energetics.

Tardy, Dwight C.↗

DOE OSTI2021

Data-Driven Reduced-Order Modeling of Convective Heat Transfer in Porous Media

This work presents a data-driven Reduced-Order Model (ROM) for parametric convective heat transfer problems in porous media. The intrusive Proper Orthogonal Decomposition aided Reduced-Basis (POD-RB) technique is employed to reduce the porous medium formulation of the incompressible Reynolds-Averaged Navier–Stokes (RANS) equations coupled with heat transfer. Instead of resolving the exact flow configuration with high fidelity, the porous medium formulation solves a homogenized flow in which the fluid-structure interactions are captured via volumetric flow resistances with nonlinear, semi-empirical friction correlations. A supremizer approach is implemented for the stabilization of the reduced fluid dynamics equations. The reduced nonlinear flow resistances are treated using the Discrete Empirical Interpolation Method (DEIM), while the turbulent eddy viscosity and diffusivity are approximated by adopting a Radial Basis Function (RBF) interpolation-based approach. The proposed method is tested using a 2D numerical model of the Molten Salt Fast Reactor (MSFR), which involves the simulation of both clean and porous medium regions in the same domain. For the steady-state example, five model parameters are considered to be uncertain: the magnitude of the pumping force, the external coolant temperature, the heat transfer coefficient, the thermal expansion coefficient, and the Prandtl number. For transient scenarios, on the other hand, the coastdown-time of the pump is the only uncertain parameter. The results indicate that the POD-RB-ROMs are suitable for the reduction of similar problems. The relative L2 errors are below 3.34% for every field of interest for all cases analyzed, while the speedup factors vary between 54 (transient) and 40,000 (steady-state).

German, Péter (ORCID:0000000307285283)↗

NASA NTRS1976

Fire containment tests of aircraft interior panels

The paper describes an experimental program carried out to evaluate a possible method for testing the fire-containment qualities of aircraft interior panels. The experimental apparatus consisted of a burner that simulates various fire loads under different ventilation conditions in an enclosure of approximately the same size as an aircraft lavatory module. Two fire-containment tests are discussed in which two adjoining walls of the enclosure were made from state-of-the-art composite panels; rats were exposed to the combustion products in order to evaluate the toxic threat posed by those products. The results show that the burner can be employed to represent various fire-load conditions and that the methodology developed for fire containment can be useful in evaluating the fire resistance of composite panels before conducting large-scale tests. It is concluded that elements of the fire-containment criteria include the temperature rise on the backface of the panels as a function of time, the flame burn-through by either decomposition or severe distortion of the material, and the toxicity of the combustion gases evolved.

Kourtides, D. A.↗

DOE OSTI2021

Dioxygen Activation Kinetics over Distinct Cu Site Types in Cu-Chabazite Zeolites

Cu-exchanged zeolites activate dioxygen to form active sites for partial methane oxidation (PMO), nitrogen oxide decomposition, and carbon monoxide oxidation. Apparent rates of O 2 activation depend both on the intrinsic kinetics of distinct Cu site types and the distributions of such sites within a given zeolite, which depend on the density and arrangement of the framework Al atoms. In this work, we use hydrothermal synthesis methods to control the arrangement of framework Al sites in chabazite (CHA) zeolites and, in turn, the distinct Cu site types formed. Time-resolved in situ Raman spectroscopy reveals the kinetics of O 2 adsorption and activation within these well-defined Cu-CHA materials and the concomitant structural evolution of copper–oxygen (Cu x O y ) complexes, which are interpreted alongside Cu(I) oxidation kinetics extracted from in situ X-ray absorption spectroscopy (XAS). Raman spectra of several plausible Cu x O y species simulated using density functional theory suggest that experimental spectra (λ ex = 532 nm) capture the formation of mono(μ-oxo)dicopper species (ZCuOCuZ). Transient experiments show that the timescales required to form Cu x O y structures that no longer change in Raman spectra correspond to the durations of oxidative treatments that maximize CH 3 OH yields in stoichiometric PMO cycles (approximately 2 h). Yet, these periods extend well beyond the timescales for the complete conversion of the initial Cu(I) intermediates to their Cu(II) states (<0.3 h, reflected in X-ray absorption near edge spectroscopy spectra), which demonstrates that Cu x O y complexes continue to evolve structurally following rapid Cu(I) oxidation. The dependence of ZCuOCuZ formation rates on O 2 pressure, H 2 O pressure, and temperature is consistent with a mechanism in which ZCuOH reduces to form ZCu + sites that bind molecular oxygen and form ZCu-O 2 intermediates. Subsequent reaction with proximate ZCu + forms bridging peroxo dicopper complexes that cleave O–O bonds to form ZCuOCuZ in steps facilitated by water. These data and interpretations provide evidence for the chemical processes that link rapid and kinetically irrelevant Cu oxidation steps (frequently probed by XAS and UV–vis spectroscopy) to the relatively slow genesis of reactive Cu complexes that form CH 3 OH during PMO. In doing so, we reveal previously unrecognized complexities in the processes by which Cu ions in zeolites activate O 2 to form active Cu x O y complexes, which underscore the insight afforded by judicious combinations of experimental and theoretical techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Analysis of Needlet Internal Linear Combination performance on B -mode data from sub-orbital experiments

The observation of primordial B modes in cosmic microwave background (CMB) polarisation data represents the main scientific goal of most of the future CMB experiments. This signal is predicted to be much lower than polarised Galactic emission (foregrounds) in any region of the sky, pointing to the need for effective component separation methods. Aims. Among all the techniques, the blind Needlet Internal Linear Combination (NILC) is of great relevance given our current limited knowledge of the B-mode foregrounds. In this work, we explore the possibility of employing NILC for the analysis of B modes reconstructed from partial-sky data, specifically addressing the complications that such an application yields such as E–B leakage, needlet filtering, and beam convolution. We consider two complementary simulated datasets of future experiments: the balloon-borne Short Wavelength Instrument for the Polarisation Explorer (SWIPE) of the Large Scale Polarisation Explorer, which targets the observation of both reionisation and recombination peaks of the primordial CMB B-mode angular power spectrum, and the ground-based Small Aperture Telescope of Simons Observatory, which, instead, is designed to observe only the recombination bump at ℓ ~ 80. We assessed the performance of the following two alternative techniques to correct for the CMB E–B leakage: the recycling technique and the Zhao-Baskaran method. We find that both techniques reduce the E–B leakage residuals at a negligible level given the sensitivity of the considered experiments, except for the recycling method in the SWIPE footprint at ℓ < 20. Thus, we implemented two extensions of the pipeline, the iterative B decomposition and the diffusive inpainting, which enabled us to recover the input CMB B-mode power for ℓ ≥ 5. For the considered experiments, we demonstrate that needlet filtering and beam convolution do not affect the CMB B-mode reconstruction. Finally, with an appropriate masking strategy, we find that NILC foregrounds subtraction allows one to achieve sensitivities on the tensor-to-scalar ratio in agreement with the targets of the considered CMB experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures

We have performed classical molecular dynamics (MD) simulations of aqueous sodium chloride (NaCl) solutions from 298 to 674 K at 200 bars to understand the influence of ion pairing and ion self-diffusion on electrical conductivity in high-temperature/high-pressure salt solutions. Conductivity data obtained from the MD simulation highlight an apparent anomaly, namely, a conductivity maximum as temperature increases along an isobar, which has been also observed in experimental studies. By examining both velocity autocorrelation and cross-correlation terms of the Green-Kubo integral, we quantitatively demonstrate that the conductivity anomaly arises mainly from a competition between the single-ion self-diffusion and the contact ion pair formation. The velocity autocorrelation function in conjunction with structural analysis suggests that diffusive motion of ions is suppressed at high temperatures due to the persistence of an inner hydration shell. Here, the contribution of velocity cross-correlation functions between oppositely charged ions becomes significant at the onset of the conductivity decrease. Structural analysis based on Voronoi tessellation and pair correlation functions indicates that the fraction of contact ion pairs increases as temperature increases. Spatial decomposition of the electrical conductivity also indicates that the formation of contact ion pairs significantly decreases the electrical conductivity compared to Nernst-Einstein conductivity, but the contribution of distant opposite charges cannot be ignored except at the highest temperature due to unscreened long-range interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗