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DOE OSTI2025

GR-Athena++: General-relativistic Magnetohydrodynamics Simulations of Neutron Star Spacetimes

We present the extension of GR-Athena++ to general-relativistic magnetohydrodynamics (GRMHD) for applications to neutron star spacetimes. The new solver couples the constrained transport implementation of Athena++ to the Z4c formulation of the Einstein equations to simulate dynamical spacetimes with GRMHD using oct-tree adaptive mesh refinement. We consider benchmark problems for isolated and binary neutron star spacetimes demonstrating stable and convergent results at relatively low resolutions and without grid symmetries imposed. The code correctly captures magnetic field instabilities in nonrotating stars with total relative violation of the divergence-free constraint of 10 –16 . It handles evolutions with a microphysical equation of state and black hole formation in the gravitational collapse of a rapidly rotating star. For binaries, we demonstrate correctness of the evolution under the gravitational radiation reaction and show convergence of gravitational waveforms. We showcase the use of adaptive mesh refinement to resolve the Kelvin–Helmholtz instability at the collisional interface in a merger of magnetised binary neutron stars. GR-Athena++ shows strong scaling efficiencies above 80% in excess of 10 5 CPU cores and excellent weak scaling is shown up to ~5 × 10 5 CPU cores in a realistic production setup. GR-Athena++ allows for the robust simulation of GRMHD flows in strong and dynamical gravity with exa-scale computers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

GenASiS: General Astrophysical Simulation System. II. Self-gravitating Baryonic Matter*

GenASiS (General Astrophysical Simulation System) is a code being developed initially and primarily, though not exclusively, for the simulation of core-collapse supernovae on the world's leading capability supercomputers. This paper---the second in a series---documents capabilities for Newtonian self-gravitating fluid dynamics, including tabulated microphysical equations of state treating nuclei and nuclear matter (`baryonic matter'). Computation of the gravitational potential of a spheroid, and simulation of the gravitational collapse of dust and of an ideal fluid, provide tests of self-gravitation against known solutions. In multidimensional computations of the adiabatic collapse, bounce, and explosion of spherically symmetric pre-supernova progenitors---which we propose become a standard benchmark for code comparisons---we find that the explosions are prompt and remain spherically symmetric (as expected), with an average shock expansion speed and total kinetic energy that are inversely correlated with the progenitor mass at the onset of collapse and the compactness parameter.

Cardall, Christian [ORNL] (ORCID:000000020086105X)↗

DOE OSTI2021

The Relative Contribution to Heavy Metals Production from Binary Neutron Star Mergers and Neutron Star–Black Hole Mergers

The origin of the heavy elements in the universe is not fully determined. Neutron star–black hole (NSBH) and binary neutron star (BNS) mergers may both produce heavy elements via rapid neutron-capture (r-process). We use the recent detection of gravitational waves from NSBHs, improved measurements of the neutron star equation of state (EoS), and the most modern numerical simulations of ejected material from binary collisions to measure the relative contribution of NSBHs and BNSs to the production of heavy elements. As the amount of r-process ejecta depends on the mass and spin distribution of the compact objects, as well as on the EoS of the neutron stars, we consider various models for these quantities, informed by gravitational-wave and pulsar data. We find that in most scenarios, BNSs have produced more r-process elements than NSBHs over the past 2.5 billion years. If black holes have preferentially small spins, BNSs can produce at least twice the amount of r-process elements than NSBHs. If black hole spins are small and there is a dearth of low-mass (<5M ⊙ ) black holes within NSBH binaries, BNSs can account for the near totality of the r-process elements from binaries. For NSBH to produce a large fraction of r-process elements, black holes in NSBHs must have small masses and large aligned spins, which is disfavored by current data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Binning is Sinning: Redemption for Hubble Diagram Using Photometrically Classified Type Ia Supernovae

Bayesian Estimation Applied to Multiple Species (BEAMS) is implemented in the BEAMS with Bias Corrections (BBC) framework to produce a redshift-binned Hubble diagram (HD) for Type Ia supernovae (SNe Ia). BBC corrects for selection effects and non–SN Ia contamination, and systematic uncertainties are described by a covariance matrix with dimension matching the number of BBC redshift bins. For spectroscopically confirmed SN Ia samples, a recent "Binning is Sinning" article showed that an unbinned HD and covariance matrix reduces the systematic uncertainty by a factor of ~1.5 compared to the binned approach. Here we extend their analysis to obtain an unbinned HD for a photometrically identified sample processed with BBC. To test this new method, we simulate and analyze 50 samples corresponding to the Dark Energy Survey (DES) with a low-redshift anchor; the simulation includes SNe Ia, and contaminants from core-collapse SNe and peculiar SNe Ia. The analysis includes systematic uncertainties for calibration and measures the dark energy equation of state parameter (w). Compared to a redshift-binned HD, the unbinned HD with nearly 2000 events results in a smaller systematic uncertainty, in qualitative agreement with BHS21, and averaging results among the 50 samples we find no evidence for a w-bias. To reduce computation time for fitting an unbinned HD with large samples, we propose an HD-rebinning method that defines the HD in bins of redshift, color, and stretch; the rebinned HD results in similar uncertainty as the unbinned case, and shows no evidence for a w-bias.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Thermal Effects in Binary Neutron Star Mergers

Abstract We study the impact of finite-temperature effects in numerical-relativity simulations of binary neutron star mergers with microphysical equations of state and neutrino transport in which we vary the effective nucleon masses in a controlled way. We find that, as the specific heat is increased, the merger remnants become colder and more compact due to the reduced thermal pressure support. Using a full Bayesian analysis, we demonstrate that this effect will be measurable in the postmerger gravitational wave signal with next-generation observatories at signal-to-noise ratios of 15.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

The Dark Energy Survey: Cosmology Results with ∼1500 New High-redshift Type Ia Supernovae Using the Full 5 yr Data Set

Abstract We present cosmological constraints from the sample of Type Ia supernovae (SNe Ia) discovered and measured during the full 5 yr of the Dark Energy Survey (DES) SN program. In contrast to most previous cosmological samples, in which SNe are classified based on their spectra, we classify the DES SNe using a machine learning algorithm applied to their light curves in four photometric bands. Spectroscopic redshifts are acquired from a dedicated follow-up survey of the host galaxies. After accounting for the likelihood of each SN being an SN Ia, we find 1635 DES SNe in the redshift range 0.10 < z < 1.13 that pass quality selection criteria sufficient to constrain cosmological parameters. This quintuples the number of high-quality z > 0.5 SNe compared to the previous leading compilation of Pantheon+ and results in the tightest cosmological constraints achieved by any SN data set to date. To derive cosmological constraints, we combine the DES SN data with a high-quality external low-redshift sample consisting of 194 SNe Ia spanning 0.025 < z < 0.10. Using SN data alone and including systematic uncertainties, we find Ω M = 0.352 ± 0.017 in flat ΛCDM. SN data alone now require acceleration ( q 0 < 0 in ΛCDM) with over 5 σ confidence. We find ( Ω M , w ) = ( 0.264 − 0.096 + 0.074 , − 0.80 − 0.16 + 0.14 ) in flat w CDM. For flat w 0 w a CDM, we find ( Ω M , w 0 , w a ) = ( 0.495 − 0.043 + 0.033 , − 0.36 − 0.30 + 0.36 , − 8.8 − 4.5 + 3.7 ) , consistent with a constant equation of state to within ∼2 σ . Including Planck cosmic microwave background, Sloan Digital Sky Survey baryon acoustic oscillation, and DES 3 × 2pt data gives (Ω M , w ) = (0.321 ± 0.007, −0.941 ± 0.026). In all cases, dark energy is consistent with a cosmological constant to within ∼2 σ . Systematic errors on cosmological parameters are subdominant compared to statistical errors; these results thus pave the way for future photometrically classified SN analyses.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Robotic Planning under Uncertainty in Spatiotemporal Environments in Expeditionary Science

In the expeditionary sciences, spatiotemporally varying environments -- hydrothermal plumes, algal blooms, lava flows, or animal migrations -- are ubiquitous. Mobile robots are uniquely well-suited to study these dynamic, mesoscale natural environments. We formalize expeditionary science as a sequential decision-making problem, modeled using the language of partially-observable Markov decision processes (POMDPs). Solving the expeditionary science POMDP under real-world constraints requires efficient probabilistic modeling and decision-making in problems with complex dynamics and observational models. Previous work in informative path planning, adaptive sampling, and experimental design have shown compelling results, largely in static environments, using data-driven models and information-based rewards. However, these methodologies do not trivially extend to expeditionary science in spatiotemporal environments: they generally do not make use of scientific knowledge such as equations of state dynamics, they focus on information gathering as opposed to scientific task execution, and they make use of decision-making approaches that scale poorly to large, continuous problems with long planning horizons and real-time operational constraints. In this work, we discuss these and other challenges related to probabilistic modeling and decision-making in expeditionary science, and present some of our preliminary work that addresses these gaps. We ground our results in a real expeditionary science deployment of an autonomous underwater vehicle (AUV) in the deep ocean for hydrothermal vent discovery and characterization. Our concluding thoughts highlight remaining work to be done, and the challenges that merit consideration by the reinforcement learning and decision-making community.

Preston, Victoria↗

DOE OSTI2025

Particle Production by Time-Varying Dark Energy and the End of Cosmic Expansion

We consider various possible consequences of time-varying dark energy due to a quintessence scalar field whose energy density is partially converted to particles as the field evolves down its potential. This particle production acts as a source of thermal friction on the field that can make it difficult to distinguish whether dark energy is due to a radiating field rolling down a steep potential, a purely self-interacting field moving down a flatter potential, or a cosmological constant. By reducing the acceleration of the scalar field, thermal friction increases the amount of accelerated expansion and can cause a sizable bump in the quintessence equation of state. We take special interest in the case where a steep potential rapidly changes from positive to negative as the field evolves, resulting in the end of cosmic expansion and the beginning of contraction. Even in this case, we find that thermal friction lengthens the period of accelerated expansion and consequently delays the end of cosmic expansion, making it challenging to detect the impending transition to contraction using conventional cosmological tests. However, particle production can also provide alternative avenues for detection by generating a background of thermal dark radiation, partly comprised of neutrinos or other particles, whose energy density exceeds the remnant photon energy density.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗

DOE OSTI2021

The interpretation of temperature and salinity variables in numerical ocean model output and the calculation of heat fluxes and heat content

Abstract. The international Thermodynamic Equation of Seawater 2010 (TEOS-10) defined the enthalpy and entropy of seawater, thus enabling the global ocean heat content to be calculated as the volume integral of the product of in situ density, ρ, and potential enthalpy, h0 (with reference sea pressure of 0 dbar). In terms of Conservative Temperature, Θ, ocean heat content is the volume integral of ρcp0Θ, where cp0 is a constant “isobaric heat capacity”. However, many ocean models in the Coupled Model Intercomparison Project Phase 6 (CMIP6) as well as all models that contributed to earlier phases, such as CMIP5, CMIP3, CMIP2, and CMIP1, used EOS-80 (Equation of State – 1980) rather than the updated TEOS-10, so the question arises of how the salinity and temperature variables in these models should be physically interpreted, with a particular focus on comparison to TEOS-10-compliant observations. In this article we address how heat content, surface heat fluxes, and the meridional heat transport are best calculated using output from these models and how these quantities should be compared with those calculated from corresponding observations. We conclude that even though a model uses the EOS-80, which expects potential temperature as its input temperature, the most appropriate interpretation of the model's temperature variable is actually Conservative Temperature. This perhaps unexpected interpretation is needed to ensure that the air–sea heat flux that leaves and arrives in atmosphere and sea ice models is the same as that which arrives in and leaves the ocean model. We also show that the salinity variable carried by present TEOS-10-based models is Preformed Salinity, while the salinity variable of EOS-80-based models is also proportional to Preformed Salinity. These interpretations of the salinity and temperature variables in ocean models are an update on the comprehensive Griffies et al. (2016) paper that discusses the interpretation of many aspects of coupled Earth system models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Modeling supercritical CO 2 flow and mineralization in reactive host rocks with PFLOTRAN v7.0

Understanding the flow and reactivity of CO 2 injected into geological reservoirs is important for many subsurface applications including secure geologic carbon storage (GCS), critical mineral extraction, enhanced geothermal systems (EGS), and enhanced oil recovery (EOR). Traditionally, subsurface CO 2 injection for GCS applications has focused on geologic formations with favorable subsurface configurations for CO 2 migration and trapping through non-reactive mechanisms such as structural, solubility, and petrophysical trapping. Recently, CO 2 -reactive rocks such as mafic and ultramafic basalts have been investigated for their potential to react with injected CO 2 in situ to simultaneously dissolve host rock minerals and mineralize CO 2 as carbonates. Engineering rapid CO 2 mineralization in the subsurface is attractive because of the increased density of stored CO 2 , the additional safety factors associated with solidification, and the potential to extract valuable critical minerals. Here we present recent developments in the parallel flow and reactive transport simulator PFLOTRAN to model coupled CO 2 -brine flow and reactive transport for a wide range of injection and production applications involving reactive CO 2 -brine systems. These developments are based on the well established and trusted CO 2 flow capabilities in the STOMP-CO 2 simulator. New capabilities added to PFLOTRAN include new CO 2 -brine equations of state with optional thermal coupling, several new constitutive relationships like capillary pressure smoothing and scanning path hysteresis, a fully implicit well model, and native linkage with PFLOTRAN's well-established reactive transport libraries. A series of benchmarks between PFLOTRAN and STOMP-CO 2 verify the newly developed CO 2 -brine flow capabilities. Demonstrations of coupled CO 2 -brine flow modeling and reactive transport show how CO 2 mineralization can be engineered in reactive host rocks. Finally, an example use case involving copper leaching by CO 2 and critical mineral extraction is presented to showcase the strengths of this new implementation. Several limitations still remain, including limited availability of field data to parameterize models. Future work should constrain the evolution of mineral surface area during mineralization and the temperature and/or pH dependence of geochemical reactions for specific systems of interest.

Critical Minerals↗

DOE OSTI2020

A Pedagogical Discussion of Quarkyonic Matter and Its Implication for Neutron Stars

This paper is a brief pedagogical review of the ideas that motivate the concept of Quarkyonic Matter. If N c is the number of quark colors, baryonic matter at very high density and low temperature remains confining to density scales of the order of N$3/2\atop{c}$ Λ$3\atop{QCD}$ that is parametrically larger than that of the QCD scale Λ$3\atop{QCD}$. This implies that a description of nuclear matter will involve both quark and confined degrees of freedom. I argue that the equation of state of Quarkyonic Matter should be very hard, and the sound velocity should rise very rapidly from its small value at nuclear matter densities to a value of the order of 1 at a few times nuclear matter density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Fluctuations and Conservation Laws

We report on recent progress concerning effects of global conservation laws on cumulants of conserved quantities. Specifically, we will relate for an arbitrary equation of state cumulants of a conserved charge measured in a subvolume of a thermal system with the corresponding grandcanonical susceptibilities, taking into account exact global conservation of that charge. Applications to actual measurement at the RHIC and LHC as well as extensions to multiple conserved charges will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Comparison of ablators for the polar direct drive exploding pusher platform

We examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform uses the polar direct drive conguration at the National Ignition Facility to drive high ion temperatures in a room temperature capsule and has potential applications for plasma physics studies and as a neutron source. The higher tensile strength of these materials compared to plastic enables a thinner ablator to support higher gas pressures, which could help optimize its performance for plasma physics experiments, while ablators containing boron enable the possiblity of collecting addtional data to constrain models of the platform. Applying recently developed and experimentally validated equation of state models for the boron materials, we examine the performance of these materials as ablators in 2D simulations, with particular focus on changes to the ablator and gas areal density, as well as the predicted symmetry of the inherently 2D implosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

The Tianlai Cylinder Pathfinder Array: System Functions and Basic Performance Analysis

The Tianlai Cylinder Pathfinder is a radio interferometer array designed to test techniques for 21 cm intensity mapping in the post-reionization Universe, with the ultimate aim of mapping the large scale structure of the Universe and measuring cosmological parameters such as the dark energy equation of state. Each of its three parallel cylinder reflectors are oriented in the north-south direction, and the array has a large field of view. As the Earth rotates, the northern sky is observed by drift scanning. The array is located in Hongliuxia, a radio quiet site in Xinjiang, and saw its first light in September 2016. In this first paper on the data analysis of the Tianlai cylinder array, we describe the system functions of the array, the commissioning observations during 2016- 2018, and present its basic performance characteristics. We show examples of the interferometric visibility data, then using the observational data, we derive the actual beam profile in the east-west direction, the bandpass response, and calibrate the complex gains for the array elements either with a strong astronomical point source, or with an artificial calibrator source. Based on the preliminary analysis of the data, we derive the system temperature and sensitivity of the array.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Challenges in simulating ground interacting nuclear explosions

This paper summarizes recent above-ground nuclear explosion simulations as part of a broader effort to better characterize conditions within a fireball that may influence the chemical evolution of bomb materials and other materials entrained from the local explosion environment. A critical component of this work is validation against historic footage of atmospheric testing, requiring that we understand how the frequency-dependent sensitivity of the utilized film footage influences data captured in such images. We focus first on the early physics of a nuclear explosion in the atmosphere before discussing some of the technical challenges we seek to capture in late-time models that include more complex emplacement conditions and subsurface features. We discuss required physics packages (compressible hydrodynamics, radiation transport, as well as necessary ancillary tables such as equations of state (EOS) and opacities). Additionally, we note reasonable “shortcuts” one may make and their limitations, e.g., using ideal gas EOS, replacing spectrally resolved radiation with spectrally averaged radiation, and exchanging deterministic transport with diffusion. We then discuss an approach to achieving an equilibrated initial stress state for problems where buoyancy and subsurface lithostatic stress are important. Our methodology is presented in the context of LLNL’s ALE3D multiphysics code but may readily be implemented in other codes. In this paper, we start with a description of the challenges of NUDET simulations, followed by a presentation of the simulated intensity (flux) as it would appear on an analysis of the Dixie test. We then progressively introduce additional complexity in subsequent sections (near-surface burst and gravity initialization) before concluding.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2021

Dynamic Properties of FeCrMnNi, a High Entropy Alloy

High entropy alloys (HEAs) represent a new class of materials that potentially possess an ideal combination of high strength and ductility and may be candidate materials that can withstand high amounts of damage before failure, especially under extreme conditions. To this end, a series of shock/spall loading experiments were conducted on an Fe/Cr/Mn/Ni HEA to assess not only its equation of state (EOS) but also its resistance to damage and failure. A single-stage light gas gun was used to conduct a series of flyer plate symmetric impact experiments coupled with recovery of the samples for post-mortem microstructural analysis to obtain fundamental understanding regarding the damage morphology. Our results show that the measured EOS for this alloy was in reasonable agreement with an estimated Hugoniot value. Additionally, the spall strength of these alloys was found to vary between 1.4 and 1.9 GPa within the same plate but was comparable to other iron-based conventional alloys. DOE/NV/03624--1059

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of Power Plant Capacity on the CAPEX, OPEX, and LCOC of the CO2 Capture Process in Pre-Combustion Applications - Abstract

Aspen Plus v8.8 was used to simulate the pre-combustion CO2 capture process from a typical fuel gas stream at different power plant capacities ranging from 54.3 to 543 MW. Polyethylene glycol polydimethyl siloxane (PEGPDMS-1) was used as a physical solvent to capture CO2 in a countercurrent packed-bed absorber containing a structured packing (Mellapak 250Y). The process pressure was 51.4 bar and the solvent temperature was varied from 10 to 40 oC. The internal diameter of the absorber ranged from 1.9 to 7 m and the packing height from 13.9 to 45.5 m. The physico-chemical properties were obtained and modeled using the Perturbed Chain-Statistical Associating Fluid Theory (PC-SAFT) Equation-of-State (EOS). Four process constraints were imposed in Aspen Plus: (1) no flooding in the absorber, (2) the absorber height to diameter ratio (H/D) is greater than or equal 6, (3) at least 90 mol% of the CO2 capture from the fuel gas stream, and (4) the CO2 stream destined to sequestration sites should contain less than 600 ppm water concentration and less than or equal 0.5 mol% of fuel gases (H2, CO, CH4). The plant lifetime was assumed to be 30 years with an annual discount rate of 10% and an annual maintenance cost of 4% of the total capital expenses. Seven power plants with different capacities were used and for each plant, the corresponding CO2 capture process was simulated. The absorber flooding was checked using the generalized pressure drop correlation (GPDC) by Leva [1] and the capital expenditure (CAPEX), operating expenditure (OPEX), and levelized costs per ton of CO2 captured (LCOC) were calculated [2-5]. Normalized by the largest power plant capacity (543 MW) used in the simulation, the results indicated that the capital and operating expenditures increased, however, the LCOC decreased with increasing plant capacity. This behavior was due to the increased annual tonnage of the CO2 captured with plant capacity as shown in Figure 1. The calculated CAPEX, OPEX, LCOC and the tonnage of CO2 captured for the 543 MW power plant were about 52 MM$, 22 MM$/year, 7.46 $/ton and 4 MM ton/year.

Ashkanani, Husain↗

DOE OSTI2021

A Multiplexed Hybrid Velocimeter

Optical velocimetry systems play a crucial role in studying the dynamic behavior of materials under extreme conditions. Two prominent systems used at the Nevada National Security Site are the velocity interferometer system for any reflector(VISAR) and the photon Doppler velocimeter (PDV) system. Their ability to accurately measure surface motion ranging from 0 to > 20km=s without interacting with material flow enables experimenters to construct thermodynamic equations of state for materials of interest. A number of modifications to VISAR and PDV have taken place over the past five decades, leading to improved performance, increased recording capacity, and a reduction in operational burden. Prior efforts to develop a hybrid velocimeter combining the advantages of both PDV and VISAR into a single diagnostic did not take into account progress in PDV technology or new optical components that had not been developed. This thesis describes the design and implementation of a multiplexed hybrid velocimeter (MHV) based on time-multiplexing techniques, an optical hybrid, and polarization-maintaining fiber and components. Data from experiments, compared with current velocity systems, serve to demonstrate the hybrid's performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗