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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Laboratory and field assessment of mid-infrared absorption (MIRA) instrument performance for methane and ethane dry mole fractions

Concurrent measurements of methane (CH 4 ) and ethane (C 2 H 6 ) can be used to identify and separate methane sources, as ethane is present in thermogenic sources (e.g., oil and natural gas) but not in biogenic sources (e.g., agriculture). In this study, we evaluated the performance of multiple Aeris MIRA Ultra instruments (Versions 1 and 2) through controlled laboratory tests and tower-based deployments under field conditions. The systems were modified with an external pump, flow control, a Nafion dryer, and a custom-built auxiliary box to automate the system and transmit near real-time data. We determined the best calibration approach for our application, given practical limitations, to be a full calibration cycle (with ambient and high calibration cylinders) about once per day and an ambient calibration cylinder sampled hourly. Measurement uncertainty was assessed, including the uncertainty due to instrument noise as a function of calibration frequency, uncertainty in the water vapor correction, and cylinder assignment uncertainty. Instrument noise was the dominant source of uncertainty for C 2 H 6 , while the water vapor correction dominated the CH 4 uncertainty. For Version 2 systems with hourly calibrations and a Nafion dryer with counterflow, the mean total uncertainty, including both systematic errors and noise, of hourly averages was 0.8–3.0 ppb CH 4 and 0.35–0.37 ppb C 2 H 6 . Laboratory intercomparisons showed network compatibility within 1.2 ppb CH 4 and 0.23 ppb C 2 H6, and a collocated deployment with a NOAA Picarro system agreed within 1.8 ppb CH 4 . Instrument noise varied substantially amongst the instruments, with errors reaching up to 11 ppb CH 4 and 2 ppb C 2 H 6 for hourly means, with similar variability indicated in a 50 h cylinder test. With appropriate engineering and calibration, the Aeris MIRA Ultra has the potential to distinguish regional methane emission sources in many field settings.

03 NATURAL GAS↗
DOE OSTI2022

The Mira–Titan Universe – IV. High-precision power spectrum emulation

Modern cosmological surveys are delivering data sets characterized by unprecedented quality and statistical completeness; this trend is expected to continue in the future as new ground- and space-based surveys come online. In order to maximally extract cosmological information from these observations, matching theoretical predictions are needed. At low redshifts, the surveys probe the non-linear regime of structure formation where cosmological simulations are the primary means of obtaining the required information. The computational cost of sufficiently resolved large-volume simulations makes it prohibitive to run very large ensembles. Nevertheless, precision emulators built on a tractable number of high-quality simulations can be used to build very fast prediction schemes to enable a variety of cosmological inference studies. We have recently introduced the Mira–Titan Universe simulation suite designed to construct emulators for a range of cosmological probes. This gravity-only set of simulations covers the standard six cosmological parameters {ω m , ω b , σ 8 , $h, n_s, w_0$} and, in addition, includes massive neutrinos and a dynamical dark energy equation of state {ω ν , $w_a$}. In this paper, we present the final emulator for the matter power spectrum based on 111 cosmological simulations, each covering a (2.1 Gpc) 3 volume and evolving 3200 3 particles. In this work, an additional set of 1776 lower resolution simulations and TimeRG perturbation theory results for the power spectrum are used to cover scales straddling the linear to mildly non-linear regimes (maximum wavenumber $\textit{k}$ = 5 Mpc –1 ). The emulator provides predictions at the 2–3 percent level of accuracy over a wide range of cosmological parameters and is publicly released as part of this paper.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

METRICS FOR INTERCOMPARISON OF REMAPPING ALGORITHMS (MIRA)

The MIRA project comprises of a set of Python drivers that enable rigorous intercomparison of remapping algorithms by providing the infrastructure for computing the numerical metrics of interest for ESM. This work is funded by the SciDAC Coupling Approaches for Next-Generation Architectures (CANGA) project.

SciDAC↗
DOE OSTI2020

The Mira-Titan Universe. III. Emulation of the Halo Mass Function

We construct an emulator for the halo mass function over group and cluster mass scales for a range of cosmologies, including the effects of dynamical dark energy and massive neutrinos. The emulator is based on the recently completed Mira-Titan Universe suite of cosmological N-body simulations. The main set of simulations spans 111 cosmological models with 2.1 Gpc boxes. We extract halo catalogs in the redshift range z = [0.0, 2.0] and for masses M-200c >= 10(13)M(circle dot)/h. The emulator covers an eight-dimensional hypercube spanned by {Omega(m)h(2), Omega(b)h(2), Omega(nu)h(2), sigma(8), h, n(s), w(0), w(a)}; spatial flatness is assumed. We obtain smooth halo mass functions by fitting piecewise second-order polynomials to the halo catalogs and employ Gaussian process regression to construct the emulator while keeping track of the statistical noise in the input halo catalogs and uncertainties in the regression process. For redshifts z less than or similar to 1, the typical emulator precision is better than 2% for 10(13)-10(14)M(circle dot)/h and <10<^> M similar or equal to 101(circle dot)(54)/h. For comparison, fitting functions using the traditional universal form for the halo mass function can be biased at up to 30% at M similar or equal to 10(144)M(circle dot)/h for z = 0. Our emulator is publicly available at https://github.com/SebastianBocquet/MiraTitanHMFemulator.

cosmology: theory↗
DOE OSTI2023

Galaxy Clustering in the Mira-Titan Universe. I. Emulators for the Redshift Space Galaxy Correlation Function and Galaxy–Galaxy Lensing

Abstract We construct accurate emulators for the projected and redshift space galaxy correlation functions and excess surface density as measured by galaxy–galaxy lensing, based on halo occupation distribution modeling. Using the complete Mira-Titan suite of 111 N -body simulations, our emulators vary over eight cosmological parameters and include the effects of neutrino mass and dynamical dark energy. We demonstrate that our emulators are sufficiently accurate for the analysis of the Baryon Oscillation Spectroscopic Survey DR12 CMASS galaxy sample over the range 0.5 ≤ r ≤ 50 h −1 Mpc. Furthermore, we show that our emulators are capable of recovering unbiased cosmological constraints from realistic mock catalogs over the same range. Our mock catalog tests show the efficacy of combining small-scale galaxy–galaxy lensing with redshift space clustering and that we can constrain the growth rate and σ 8 to 7% and 4.5%, respectively, for a CMASS-like sample using only the measurements covered by our emulator. With the inclusion of a cosmic microwave background prior on H 0 , this reduces to a 2% measurement of the growth rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Last Journey. I. An Extreme-scale Simulation on the Mira Supercomputer

The Last Journey is a large-volume, gravity-only, cosmological N-body simulation evolving more than 1.24 trillion particles in a periodic box with a side length of 5.025 Gpc. It was implemented using the HACC simulation and analysis framework on the BG/Q system Mira. The cosmological parameters are chosen to be consistent with the results from the Planck satellite. A range of analysis tools have been run in situ to enable a diverse set of science projects and, at the same time, keep the resulting data amount manageable. Analysis outputs have been generated starting at redshift z ~ 10 to allow for construction of synthetic galaxy catalogs using a semianalytic modeling approach in postprocessing. As part of our in situ analysis pipeline, we employ a new method for tracking halo substructures, introducing the concept of subhalo cores. The production of multiwavelength synthetic sky maps is facilitated by generating particle light cones in situ, also beginning at z ~ 10. We provide an overview of the simulation setup and generated data products; a first set of analysis results is presented. A subset of the data is publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Metrics for Intercomparison of Remapping Algorithms (MIRA) protocol applied to Earth system models

Abstract. Strongly coupled nonlinear phenomena such as those described by Earth system models (ESMs) are composed of multiple component models with independent mesh topologies and scalable numerical solvers. A common operation in ESMs is to remap or interpolate component solution fields defined on their computational mesh to another mesh with a different combinatorial structure and decomposition, e.g., from the atmosphere to the ocean, during the temporal integration of the coupled system. Several remapping schemes are currently in use or available for ESMs. However, a unified approach to compare the properties of these different schemes has not been attempted previously. We present a rigorous methodology for the evaluation and intercomparison of remapping methods through an independently implemented suite of metrics that measure the ability of a method to adhere to constraints such as grid independence, monotonicity, global conservation, and local extrema or feature preservation. A comprehensive set of numerical evaluations is conducted based on a progression of scalar fields from idealized and smooth to more general climate data with strong discontinuities and strict bounds. We examine four remapping algorithms with distinct design approaches, namely ESMF Regrid (Hill et al., 2004), TempestRemap (Ullrich and Taylor, 2015), generalized moving least squares (GMLS) (Trask and Kuberry, 2020) with post-processing filters, and WLS-ENOR (Li et al., 2020). By repeated iterative application of the high-order remapping methods to the test fields, we verify the accuracy of each scheme in terms of their observed convergence order for smooth data and determine the bounded error propagation using challenging, realistic field data on both uniform and regionally refined mesh cases. In addition to retaining high-order accuracy under idealized conditions, the methods also demonstrate robust remapping performance when dealing with non-smooth data. There is a failure to maintain monotonicity in the traditional L2-minimization approaches used in ESMF and TempestRemap, in contrast to stable recovery through nonlinear filters used in both meshless GMLS and hybrid mesh-based WLS-ENOR schemes. Local feature preservation analysis indicates that high-order methods perform better than low-order dissipative schemes for all test cases. The behavior of these remappers remains consistent when applied on regionally refined meshes, indicating mesh-invariant implementations. The MIRA intercomparison protocol proposed in this paper and the detailed comparison of the four algorithms demonstrate that the new schemes, namely GMLS and WLS-ENOR, are competitive compared to standard conservative minimization methods requiring computation of mesh intersections. The work presented in this paper provides a foundation that can be extended to include complex field definitions, realistic mesh topologies, and spectral element discretizations, thereby allowing for a more complete analysis of production-ready remapping packages.

58 GEOSCIENCES↗
DOE OSTI2024

Comparison of Sub-Ppm Instrument Response Suggests Higher Detection Limits Could Be Used to Quantify Methane Emissions from Oil and Gas Infrastructure

Quantifying and controlling fugitive methane emissions from oil and gas facilities remains essential for addressing climate goals, but the costs associated with monitoring millions of production sites remain prohibitively expensive. Current thinking, supported by measurement and simple dispersion modelling, assumes single-digit parts-per-million instrumentation is required. To investigate instrument response, the inlets of three trace-methane (sub-ppm) analyzers were collocated on a facility designed to release gas of known composition at known flow rates between 0.4 and 5.2 kg CH 4 h –1 from simulated oil and gas infrastructure. Methane mixing ratios were measured by each instrument at 1 Hertz resolution over nine hours. While mixing ratios reported by a cavity ring-down spectrometer (CRDS)-based instrument were on average 10.0 ppm (range 1.8 to 83 ppm), a mid-infrared laser absorption spectroscopy (MIRA)-based instrument reported short-lived mixing ratios far larger than expected (range 1.8 to 779 ppm) with a similar nine-hour average to the CRDS (10.1 ppm). We suggest the peaks detected by the MIRA are likely caused by a micrometeorological phenomenon, where vortex shedding has resulted in heterogeneous methane plumes which only the MIRA can observe. Further analysis suggests an instrument like the MIRA (an optical-cavity-based instrument with cavity size ≤10 cm3 measuring at ≥2 Hz with air flow rates in the order of ≤0.3 slpm at distances of ≤20 m from the source) but with a higher detection limit (25 ppm) could detect enough of the high-concentration events to generate representative 20 min-average methane mixing ratios. Even though development of a lower-cost, high-precision, high-accuracy instrument with a 25 ppm detection threshold remains a significant problem, this has implications for the use of instrumentation with higher detection thresholds, resulting in the reduction in cost to measure methane emissions and providing a mechanism for the widespread deployment of effective leak detection and repair programs for all oil and gas infrastructure.

03 NATURAL GAS↗
DOE OSTI2020

Modifying Network Guided Vehicle for Repeatable EcoCAR ACC Energy Testing

The newest iteration of the Department of Energy (DOE) Advanced Vehicle Technology Competitions is the EcoCAR Mobility Challenge. In this paper, ANL and HORIBA MIRA collaborate to propose and pilot a test method that enables controlled, repeatable track-based energy consumption testing of semi-autonomous features. The testing was performed at MIRA’s proving ground facility in Nuneaton, UK, using their Network Guided Vehicle (NGV) connectivity and automation test platform. The NGV served as a repeatable lead vehicle following prescribed drive traces around two different track circuits while the host vehicle under test, a Honda Civic with full speed range Adaptive Cruise Control, followed behind. Over the course of a two day test, multiple iterations of certification and custom EPA drive traces were performed on track, demonstrating the viability of a two vehicle energy test. Results were analyzed to assess NGV lead vehicle performance in following the prescribed cycle using SAE J2951 standard calculations in an effort to quantify how repeatably and accurately the lead vehicle followed the trace. Host vehicle energy consumption was assessed using both vehicle CAN bus monitoring and an on-board fuel flow meter.

ACC↗
DOE OSTI2022

Performance and power modeling and prediction using MuMMI and 10 machine learning methods

Energy-efficient scientific applications require insight into how high performance computing system features impact the applications' power and performance. This insight can result from the development of performance and power models. Here, in this article, we use the modeling and prediction tool MuMMI (Multiple Metrics Modeling Infrastructure) and 10 machine learning methods to model and predict performance and power consumption and compare their prediction error rates. We use an algorithm-based fault-tolerant linear algebra code and a multilevel checkpointing fault-tolerant heat distribution code to conduct our modeling and prediction study on the Cray XC40 Theta and IBM BG/Q Mira at Argonne National Laboratory and the Intel Haswell cluster Shepard at Sandia National Laboratories. Our experimental results show that the prediction error rates in performance and power using MuMMI are less than 10% for most cases. By utilizing the models for runtime, node power, CPU power, and memory power, we identify the most significant performance counters for potential application optimizations, and we predict theoretical outcomes of the optimizations. Based on two collected datasets, we analyze and compare the prediction accuracy in performance and power consumption using MuMMI and 10 machine learning methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Improving initialization and evolution accuracy of cosmological neutrino simulations

Neutrino mass constraints are a primary focus of current and future large-scale structure (LSS) surveys. Non-linear LSS models rely heavily on cosmological simulations — the impact of massive neutrinos should therefore be included in these simulations in a realistic, computationally tractable, and controlled manner. Here, a recent proposal to reduce the related computational cost employs a symmetric neutrino momentum sampling strategy in the initial conditions. We implement a modified version of this strategy into the Hardware/Hybrid Accelerated Cosmology Code (HACC) and perform convergence tests on its internal parameters. We illustrate that this method can impart Script $\mathcal{O}$(1%) numerical artifacts on the total matter field on small scales, similar to previous findings, and present a method to remove these artifacts using Fourier-space filtering of the neutrino density field. Moreover, we show that the converged neutrino power spectrum does not follow linear theory predictions on relatively large scales at early times at the 15% level, prompting a more careful study of systematics in particle-based neutrino simulations. We also present an improved method for backscaling linear transfer functions for initial conditions in massive neutrino cosmologies that is based on achieving the same relative neutrino growth as computed with Boltzmann solvers. Our self-consistent backscaling method yields sub-percent accuracy in the total matter growth function. Comparisons for the non-linear power spectrum with the Mira-Titan emulator at a neutrino mass of m ν = 0.15 eV are in very good agreement with the expected level of errors in the emulator and in the direct N-body simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Why are we still using 3D masses for cluster cosmology?

ABSTRACT The abundance of clusters of galaxies is highly sensitive to the late-time evolution of the matter distribution, since clusters form at the highest density peaks. However, the 3D cluster mass cannot be inferred without deprojecting the observations, introducing model-dependent biases and uncertainties due to the mismatch between the assumed and the true cluster density profile and the neglected matter along the sightline. Since projected aperture masses can be measured directly in simulations and observationally through weak lensing, we argue that they are better suited for cluster cosmology. Using the Mira–Titan suite of gravity-only simulations, we show that aperture masses correlate strongly with 3D halo masses, albeit with large intrinsic scatter due to the varying matter distribution along the sightline. Nonetheless, aperture masses can be measured ≈2–3 times more precisely from observations, since they do not require assumptions about the density profile and are only affected by the shape noise in the weak lensing measurements. We emulate the cosmology dependence of the aperture mass function directly with a Gaussian process. Comparing the cosmology sensitivity of the aperture mass function and the 3D halo mass function for a fixed survey solid angle and redshift interval, we find the aperture mass sensitivity is higher for Ωm and $w_a$, similar for σ8, ns, and $w_0$, and slightly lower for h. With a carefully calibrated aperture mass function emulator, cluster cosmology analyses can use cluster aperture masses directly, reducing the sensitivity to model-dependent mass calibration biases and uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Simulations of Laser Experiments to Study the Origin of Cosmic Magnetic Fields

Magnetic fields are ubiquitous in the universe; however, their origin is not fully understood. Cosmologists and astrophysicists have proposed a variety of ways in which small seed magnetic fields could be created. It is widely thought that the much larger values of the cosmic magnetic fields that we observe are a result of the amplification of these seed fields by the nonlinear turbulent dynamo mechanism. Such a mechanism had not yet been demonstrated in a controlled laboratory environment. We conceived experiments designed to demonstrate and study the nonlinear turbulent dynamo mechanism in the laboratory. These experiments characterize the distribution of turbulent energy among the velocity, magnetic field, and density fluctuations, providing a comprehensive picture of the energy cascade in a magnetized, turbulent plasma. The experiments build on the pathfinder experiments we have conducted on the Vulcan laser at the Rutherford-Appleton Laboratory in the UK and the OMEGA laser at Laboratory for Laser Energetics at Rochester. They utilize the high-intensity lasers at the Omega Laser Facility, the National Ignition Facility (NIF) at LLNL and the Laser Megajoule (LMJ) Facility in France – the largest laser facilities in the world. The goal of this project was to design and model the highly demanding experiments through simulation campaigns using FLASH, a highly capable radiation-MHD code we have developed, and large-scale 3D simulations on the Mira supercomputer at ANL. The simulations were vital to ensuring the experiments achieve the strong turbulence and large magnetic Reynolds numbers required for the nonlinear turbulent dynamo mechanism to operate. The simulations were also critical to determining when to fire the diagnostics, since the experiments last tens of nanoseconds but the signals of the strongly amplified magnetic fields last only a few nanoseconds. Finally, high-fidelity, validated FLASH simulations were crucial to interpreting the results of the experiments. By combining theory, experiments, and simulations, we were able to succeed in demonstrating and characterizing the nonlinear turbulent dynamo mechanism. The effort leveraged (1) the emergence of the Flash Center for Computational Science as a leader in numerical modeling of academic High Energy Density Physics (HEDP) experiments; (2) the FLASH code, which has been developed by the Flash Center and is a leadership-class, multi- physics, publicly available community code that has been applied successfully in many laser-driven experiments; (3) the expertise acquired through pathfinder experiments we performed on the Vulcan laser at the Rutherford-Appleton Laboratory in the UK and on the Omega laser facility; (4) the experience we have gained in designing and interpreting these experiments using validated simulations done with FLASH; and (5) the close collaborations we have established with outstanding experimental groups in the US and abroad. The broader impacts of the project are two-fold: (1) the work furthered the transformation of the academic community’s ability to design and analyze HEDP experiments at large laser facilities that is happening through the availability of FLASH and its widespread adoption by the academic community – a community that previously had had limited access to open and validated hydro/MHD simulation tools for HEDP experiments; and (2) the work trained young scientists to design and interpret HEDP experiments using validated simulations – a critical national need.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Reconnaissance with JWST of the J-region Asymptotic Giant Branch in Distance Ladder Galaxies: From Irregular Luminosity Functions to Approximation of the Hubble Constant

Abstract We study stars in the J-regions of the asymptotic giant branch (JAGB) of near-infrared color–magnitude diagrams in the maser host NGC 4258 and four hosts of six Type Ia supernovae (SNe Ia): NGC 1448, NGC 1559, NGC 5584, and NGC 5643. These clumps of stars are readily apparent near 1.0 < F150W − F277W < 1.5 andm F150W = 22–25 mag with James Webb Space Telescope NIRCam photometry. Various methods have been proposed to assign an apparent reference magnitude to this recently proposed standard candle, including the mode, median, sigma-clipped mean, or a modeled luminosity function parameter. We test the consistency of these by measuring intrahost variations, finding differences of up to ∼0.2 mag that significantly exceed statistical uncertainties. Brightness differences appear intrinsic, and are further amplified by the nonuniform shape of the JAGB luminosity function, also apparent in the LMC and SMC. We follow a “many methods” approach to measure consistently JAGB magnitudes and distance moduli to the SN Ia host sample calibrated by NGC 4258. We find broad agreement with distance moduli measured from Cepheids, tip of the red giant branch, and Miras. However, the SN host mean distance modulus estimated via the JAGB method necessary to estimateH 0 differs by ∼0.19 mag among the above definitions, the result of different levels of luminosity function asymmetry. The methods yield a full range of 71−78 km s −1 Mpc −1 , i.e., a fiducial result ofH 0 = 74.7 ± 2.1(stat) ± 2.3(sys, ±3.1 if combined in quadrature) km s −1 Mpc −1 , with systematic errors limited by the differences in methods. Future work may seek to standardize and refine this promising tool further, making it more competitive with established distance indicators.

Astronomy & Astrophysics↗
DOE OSTI2021

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Abstract The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral surface. The presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the slab. We propose a modified passivation method that accounts for the effect of spontaneous polarization, describes the correct bulk limits and boosts convergence with respect to slab thickness. The robustness, reliability, and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces.

Chemistry↗
DOE OSTI2025

Entanglement maximization and mirror symmetry in two-Higgs-doublet models

We consider 2-to-2 scatterings of Higgs bosons in a CP-conserving two-Higgs-doublet model (2HDM) and study the implication of maximizing the entanglement in the flavor space, where the two doublets Φ a , a = 1, 2, can be viewed as a qubit: Φ 1 = |0⟩ and Φ 2 = |1⟩. More specifically, we compute the scattering amplitudes for Φ a Φ b → Φ c Φ d and require the outgoing flavor entanglement to be maximal for a full product basis such as the computational basis, which consists of {|00⟩, |01⟩, |10⟩, |11⟩}. In the unbroken phase and turning off the gauge interactions, entanglement maximization results in the appearance of an U(2) × U(2) global symmetry among the quartic couplings, which in general is broken softly by the mass terms. Interestingly, once the Higgs bosons acquire vacuum expectation values, maximal entanglement enforces an exact U(2) × U(2) symmetry, which is spontaneously broken to U(1) × U(1). As a byproduct, this gives rise to Higgs alignment as well as to the existence of 6 massless Nambu-Goldstone bosons. The U(2) × U(2) symmetry can be gauged to lift the massless Goldstones, while maintaining maximal entanglement demands the presence of a discrete Z 2 symmetry interchanging the two gauge sectors. The model is custodially invariant in the scalar sector, and the inclusion of fermions requires a mirror dark sector, related to the standard one by the Z 2 symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗