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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A General Binary Isotherm Model for Amines Interacting with CO 2 and H 2 O

CO 2 capture by primary or secondary amines has been of great research interests for a century because of its industrial importance. Interest has grown even more, because of the need to eliminate the CO 2 emissions that drive global warming. Experimental evidence shows that CO 2 sorption in primary or secondary amines is accompanied by co-absorption of H 2 O. A quantitative analysis of such CO 2 -H 2 O co-absorption behavior is important for practical process design and theoretical understanding. Even though there is almost an experimental consensus that water enhances CO 2 uptake capacity, an analytic model to explain this phenomenon is not well established. Instead, some empirical models such as the Toth model are used to describe the isotherm without accounting for the presence of water. Recently, we have demonstrated that the isotherm equation of CO 2 sorption into strong-base anion exchange materials with quaternary ammonium can be derived from that of strong-base aqueous alkaline solutions by correcting for the drastic change in water activity and by including an appropriate parameterization of the water activity terms. In this paper, we generalize this model from quaternary ammonium to primary, secondary and tertiary amines either in solutions or as functional groups in polymer resins. For primary, secondary and tertiary amines, the isotherm equation can be derived by extending that of a weak-base aqueous alkaline solution such as aqueous ammonia. The model has been validated using experimental data of aqueous ammonia in literature. Furthermore, this general model even includes quaternary ammonium as a special limit. Hence, this general model offers a platform that can treat the isotherms of solid amines, aqueous amines and aqueous alkaline solutions in a unified way.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Challenging thermodynamics: combining immiscible elements in a single-phase nano-ceramic

Abstract The Hume-Rothery rules governing solid-state miscibility limit the compositional space for new inorganic material discovery. Here, we report a non-equilibrium, one-step, and scalable flame synthesis method to overcome thermodynamic limits and incorporate immiscible elements into single phase ceramic nanoshells. Starting from prototype examples including (NiMg)O, (NiAl)O x , and (NiZr)O x , we then extend this method to a broad range of Ni-containing ceramic solid solutions, and finally to general binary combinations of elements. Furthermore, we report an “encapsulated exsolution” phenomenon observed upon reducing the metastable porous (Ni 0.07 Al 0.93 )O x to create ultra-stable Ni nanoparticles embedded within the walls of porous Al 2 O 3 nanoshells. This nanoconfined structure demonstrated high sintering resistance during 640 h of catalysis of CO 2 reforming of methane, maintaining constant 96% CH 4 and CO 2 conversion at 800 °C and dramatically outperforming conventional catalysts. Our findings could greatly expand opportunities to develop novel inorganic energy, structural, and functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

General relativistic hydrodynamic simulations of binary strange star mergers

We perform fully general-relativistic simulations of binary strange star mergers considering two different approaches for thermal effects. The first uses a cold equation of state (EOS) derived from a modified version of the MIT bag model which is then supplemented by a Γ-law correction. The second approach employs a microphysical description of the finite-temperature effects. We describe results obtained with the two treatments, highlighting the influence of thermal effects. We find that the postmerger dynamics differs significantly in the two cases, leading to quantitative differences in the postmerger gravitational-wave spectrum and ejecta mass. The peak frequency of the postmerger gravitational-wave emission is consistent with the established quasi-universal relations for binary neutron star mergers and as a result, our simulations cannot distinguish between mergers of neutron stars and those of strange stars. Our models with realistic treatment of finite-temperature effects produce a significant amount of ejecta ≳0.02 M ⊙ ​. Here, the resulting flux of strangelets near the Earth, computed assuming that all neutron star mergers are in fact strange-stars mergers and that the binary considered here is representative, is in tension with experimental upper limits. As such, our results tentatively disfavor a scenario in which strange-quark matter is the lowest energy state of matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Generalized master equation for particle transport in binary random media with renewal statistics

Particle transport in binary stochastic mixtures is classically modeled assuming Markovian or exponential mixing statistics but in many applications material memory invalidates the Markov assumption. For non-Markovian mixing characterized by alternating renewal processes, a transport-theoretic framework is presented that provides an exact description of transport in nonscattering random binary media with general non-exponential statistics. Our approach is to Markovianize the problem by augmenting the {material type, particle flux} state space with the age or distance from the last interface. A Chapman-Kolmogorov equation is formulated for the joint probability density of the material type, particle flux, and age, and subsequently reduced to a generalized Master equation (GME) in differential form. This constitutes the primary result of this work. A state-updating Monte Carlo algorithm consistent with the GME is developed and benchmarked against analytical solutions for multiple chord-length laws. For purely absorbing renewal statistical media, the GME reproduces analytical benchmarks for the equilibrium age distribution, interior mean/variance of material-conditioned fluxes, and boundary transmittance. Simulations further demonstrate that a Markov (exponential) approximation of non-exponential statistics can introduce large errors in transmittance and interior flux profiles. Lastly, the reintroduction of memory due to scattering is briefly addressed through heuristic considerations.

Fluctuations & noise↗
DOE OSTI2025

The Multiple Paths to Merger of Unequal-mass Black Hole Binaries in the Disks of Active Galactic Nuclei

The accretion disks that power active galactic nuclei (AGN) are thought to house populations of stars and compact objects; after forming binaries these compact objects may merge, begetting gravitational waves (GWs) such as those detected by LIGO and VIRGO. We present a comprehensive study of the early evolution of binaries within AGN disks as their orbits are influenced by the surrounding gas, focusing on eccentric and unequal-mass binaries. Nearly equal-mass binaries behave similarly to their equal-mass counterparts: Prograde binaries inspiral, albeit somewhat slowly, and have their eccentricities damped; retrograde binaries inspiral ∼2–3 times faster than their prograde counterparts, and those with near-equal masses are driven quickly toward near-unity eccentricities. However, the primaries in retrograde binaries with mass ratios of m 2 /m 1 ≲ 0.4 experience significantly weaker headwinds and retain substantial accretion disks that help damp binary eccentricities, slowing binary inspirals. Additionally, we find that while accretion drives prograde binaries toward equal masses thanks to the exchange of material between the primary and secondary accretion disks, retrograde binaries are driven slowly toward more extreme mass ratios. Prograde binaries, and generally those with low mass ratios, likely accrete for multiple e-folding timescales before merger. On the other hand, high-mass-ratio retrograde binaries may merge before accreting substantially, potentially approaching merger with detectable eccentricity. Future ground-based GW observatories, with their broader frequency coverage, should be particularly useful for studying these populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Limits on the non-thermal emission of the WR–WR system Apep

Colliding-wind binaries (CWBs) constitute an emerging class of γ-ray sources powered by strong, dense winds in massive stellar systems. The most powerful of them are those binaries hosting a Wolf-Rayet (WR) star. Following the recent discovery of Apep – the closest known Galactic WR–WR binary – we discuss the non-detection of its putative high-energy emission by the Fermi Large Area Telescope (Fermi-LAT) in this Letter. The limits reported in the GeV regime can be used to set a lower limit on the magnetic field pressure density within the shocked wind-collision region (WCR), and to exclude Apep as a bright γ-ray emitting binary. Given that this WR–WR system is the most luminous CWB identified until now at radio wavelengths, this result proves unambiguously that non-thermal synchrotron emission is not a suitable identifier for the subset of γ-ray emitters in this class of particle accelerators. Rather, Apep could be an interesting case of study for magnetic field amplification in shocked stellar winds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Violent mergers revisited: The origin of the fastest stars in the Galaxy

Binary systems of two carbon-oxygen white dwarfs are one of the most promising candidates for the progenitor systems of Type Ia supernovae. Violent mergers, where the primary white dwarf ignites when the secondary white dwarf smashes into it while being disrupted on its last orbit, were the first double degenerate merger scenario proposed that ignites dynamically. However, violent mergers likely contribute only a few percent to the total Type Ia supernova rate and do not yield normal Type Ia supernova light curves. Here we revisit the scenario, simulating a violent merger with better methods and, in particular, a more accurate treatment of the detonation. We find good agreement with previous simulations but with one critical difference: The secondary white dwarf being disrupted and accelerated towards the primary white dwarf and impacted by its explosion does not fully burn, and its core survives as a bound object. The explosion leaves behind a 0.16 M ⊙ star travelling 2800 km/s, making it an excellent (and so far the only) candidate to explain the origin of the fastest observed hypervelocity stars. We also show that before the explosion, 5 × 10 −3 M ⊙ of material predominantly consisting of helium, carbon, and oxygen had already been ejected at velocities above 1000 km/s. Finally, we argue that if a violent merger made the hypervelocity stars D6-1 and D6-3 and violent mergers require the most massive primary white dwarfs in binaries of two carbon-oxygen white dwarfs, there has to be a much larger population of white dwarf mergers with slightly lower mass primary white dwarfs. Because this population likely represents ≫10% of the Type Ia supernovae rate, it can essentially only give rise to normal Type Ia supernovae.

Astronomy and AstroPhysics↗
DOE OSTI2023

Optical spectral observations of three binary millisecond pulsars

We present the results of optical spectroscopy of stellar companions to three binary millisecond pulsars, PSRs J0621+2514, J2317+1439, and J2302+4442, obtained with the Gran Telescopio Canarias. The spectrum of the J0621+2514 companion shows a blue continuum and prominent Balmer absorption lines. The latter are also resolved in the spectrum of the J2317+1439 companion, showing that both are DA-type white dwarfs. No spectral features are detected for the J2302+4442 companion; however, its broad-band magnitudes and the spectral shape of the continuum emission imply that this is also a DA-type white dwarf. Based on the spectral analyses, we conclude that the companions of J0621+2514 and J2317+1439 are relatively hot, with effective temperatures T eff = 8600 ± 200 and 9600 ± 2000 K, respectively, while the J2302+4442 companion is significantly cooler, T eff <6000 K. We also estimated the distance to J0621+2514 of 1.1 ± 0.3 kpc and argue that its companion and the companion of J2317+1439 are He-core white dwarfs providing constraints on their cooling ages of $\lesssim$2 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

General relativistic simulations of collapsing binary neutron star mergers with Monte Carlo neutrino transport

Recent gravitational wave observations of neutron-star-neutron-star and neutron-star-black-hole binaries appear to indicate that massive neutron stars may not be too uncommon in merging systems. These discoveries have led to an increased interest in the simulation of merging compact binaries involving massive stars. In this paper, we present a first set of evolution of massive neutron star binaries using Monte Carlo radiation transport for the evolution of neutrinos. Here, we study a range of systems, from nearly symmetric binaries that collapse to a black hole before forming a disk or ejecting material, to more asymmetric binaries in which tidal disruption of the lower mass star leads to the production of more interesting postmerger remnants. For the latter type of systems, we additionally study the impact of viscosity on the properties of the outflows, and compare our results to two recent simulations of identical binaries performed with the whiskyTHC code. We find agreement on the black hole properties, disk mass, and mass and velocity of the outflows within expected numerical uncertainties, and some minor but noticeable differences in the evolution of the electron fraction when using a subgrid viscosity model, with viscosity playing a more minor role in our simulations. The method used to account for r-process heating in the determination of the outflow properties appears to have a larger impact on our result than those differences between numerical codes. We also use the simulation with the most ejected material to verify that our newly implemented Lagrangian tracers provide a reasonable sampling of the matter outflows as they leave the computational grid. We note that, given the lack of production of hot outflows in these mergers, the main role of neutrinos in these systems is to set the composition of the postmerger remnant. One of the main potential uses of our simulations is, thus, as improved initial conditions for longer evolutions of such remnants.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Magnetic Flux Plays an Important Role during a Black Hole X-Ray Binary Outburst in Radiative Two-temperature General Relativistic Magnetohydrodynamic Simulations

Abstract Black hole (Bh) X-ray binaries cycle through different spectral states of accretion over the course of months to years. Although persistent changes in the Bh mass accretion rate are generally recognized as the most important component of state transitions, it is becoming increasingly evident that magnetic fields play a similarly important role. In this article, we present the first radiative two-temperature general relativistic magnetohydrodynamics simulations in which an accretion disk transitions from a quiescent state at an accretion rate of M ̇ ∼ 10 − 10 M ̇ Edd to a hard-intermediate state at an accretion rate of M ̇ ∼ 10 − 2 M ̇ Edd . This huge parameter space in mass accretion rate is bridged by artificially rescaling the gas density scale of the simulations. We present two jetted BH models with varying degrees of magnetic flux saturation. We demonstrate that in “standard and normal evolution” models, which are unsaturated with magnetic flux, the hot torus collapses into a thin and cold accretion disk when M ̇ ≳ 5 × 10 − 3 M ̇ Edd . On the other hand, in “magnetically arrested disk” models, which are fully saturated with vertical magnetic flux, the plasma remains mostly hot with substructures that condense into cold clumps of gas when M ̇ ≳ 1 × 10 − 2 M ̇ Edd . This suggests that the spectral signatures observed during state transitions are closely tied to the level of magnetic flux saturation.

Astronomy & Astrophysics↗
DOE OSTI2024

Birefringence tests of gravity with multimessenger binaries

Extensions to General Relativity (GR) allow the polarization of gravitational waves (GW) from astrophysical sources to suffer from amplitude and velocity birefringence, which respectively induce changes in the ellipticity and orientation of the polarization tensor. Here, we introduce a multi-messenger approach to test this polarization behavior of GWs during their cosmological propagation using binary sources, for which the initial polarization is determined by the inclination and orientation angles of the orbital angular momentum vector with respect to the line of sight. In particular, we use spatially resolved radio imaging of the jet from a binary neutron star (BNS) merger to constrain the orientation angle and hence the emitted polarization orientation of the GW signal at the site of the merger, and compare to that observed on Earth by GW detectors. For GW170817, using past measurements of the inclination angle, we constrain the deviation from GR due to amplitude birefringence to κ A = $-0.12^{+0.60}_ {-0.61}$, while the velocity birefringence parameter κ V remains unconstrained. The inability to constrain κ V is due to the low amplitude of GW170817 in the Virgo detector, and measurements of the polarization orientation require information from a combination of multiple detectors with different alignments. For this reason, we also mock future BNS mergers with resolved afterglow proper motion and project that κ V could be constrained to a precision of 5 rad (corresponding to an angular shift of the GW polarization of δ φV ≈ 0.2 rad for a BNS at 100 Mpc) by a future network of third-generation ground-based GW detectors such as Cosmic Explorer and the radio High Sensitivity Array. Crucially, this velocity birefringence effect cannot be constrained with dark binary mergers as it requires polarization information at the emission time, which can be provided only by electromagnetic emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Noise-Directed Adaptive Remapping for Integer Optimization: from qubits to (encoded) qudits

We extend Noise-Directed Adaptive Remapping (NDAR), a recently proposed heuristic meta-algorithm that leverages device noise as a computational resource, to optimization problems over discrete (integer) domains. While originally introduced for unconstrained binary optimization, the proposed generalization introduces additional gauge degrees of freedom at the logical level, such that the gauge transformation applied at each iteration is no longer unique, allowing tailoring to particular encodings or quantum hardware. We identify encoding-dependent requirements for NDAR beyond binary domains: feasibility of the noise attractor, existence of compatible gauge transformations that preserve an efficiently implementable circuit family, and a systematic way to select the transform to apply at each step. We analyze these criteria for qudit-native and for binary, one-hot, and domain-wall qubit encodings, using the Max-k-colorable subgraph problem as a running example. We demonstrate that these encodings can exhibit distinct advantages and tradeoffs when integrated within the NDAR framework, particularly in how noise-induced dynamics interact with the solution landscape and choice of encoding. Our results indicate that NDAR-guided noise considerations provide a new criterion for comparing device-level encoding choices for quantum optimization. Finally, we outline directions toward experimental realization in superconducting qudit devices and further algorithmic improvements.

Hadfield, Stuart [RIACS, Mtn. View] (ORCID:0000000↗
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 OSTI2024

A generalized analytical energy balance model for evaluating agglomeration from a binary collision of wet particles

Agglomeration of wet particles, i.e., particles coated with a thin liquid layer, is a common phenomenon in many processes like fluidized bed combustion of low rank fuels. The availability of an agglomeration model that can evaluate the outcome of a binary collision between wet particles differing in solid particle properties, liquid layer thicknesses, and initial collision (impact) speeds is essential for obtaining a comprehensive understanding on the existing processes experiencing wet particle agglomeration or for a successful development of new processes with high chances of wet particle agglomeration. This study presents a generalized agglomeration model on the basis of energy conservation before and after collision when colliding wet particles may differ in solid particle properties, liquid layer thicknesses, and impact speeds. The model was established based on the approximate values of energy losses that may happen during the collision. It incorporates body forces, solid-solid contacting, liquid capillary, and viscous contributions, as well as the liquid bridge volume effect. Predictions of the new model for collision outcomes of identical wet particles were like those from an analytical energy balance model developed recently by the group for identical wet particles. We also validated the new model by experimental data from literature. The results of a collision direction analysis indicated that the direction often has a minimal effect on the collision outcome in many practical scenarios. The results of Monte Carlo uncertainty analyses with the new model revealed that proper estimations of impact speed, under capillary limiting conditions, and thickness of coating layers and asperity heights, under viscous limiting conditions, are critical for the realistic prediction of collision outcomes at impact speeds close to critical impact speed, i.e., the minimum particle speed required for the particles to rebound.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Procedures for Assessing the Stability of Proposed Topological Materials

Here, we investigate the stability of MnPb 2 Bi 2 Te 6 (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of formation, Helmholtz free energies, defect formation energies, and dynamical stability. Our thermodynamic analysis shows that the phonon contribution to the energy gain from finite temperature is estimated to be less than 10 meV/atom, which may not be sufficient to stabilize MPBT at high temperatures, even with the most favorable reactions starting from binaries. While MPBT is generally robust against the formation of various defects, we find that the anti-site defect formation of MnPb is the most likely to occur, with a corresponding energy less than 60 meV. This can be attributed to the significant energy cost from compressive strain at the PbTe layer. Our findings suggest that MPBT is on the brink of stability in terms of thermodynamics and defect formation, underscoring the importance of conducting systematic analyses of the stability of proposed TIs, including MPBT, for their practical utilization. This study offers valuable insights into the design and synthesis of desirable magnetic TI materials with robust stabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Addition of tabulated equation of state and neutrino leakage support to illinoisgrmhd

Here we have added support for realistic, microphysical, finite-temperature equations of state (EOS) and neutrino physics via a leakage scheme to illinoisgrmhd, an open-source GRMHD code for dynamical spacetimes in the einstein toolkit. These new features are provided by two new, nrpy+-based codes: nrpyeos, which performs highly efficient EOS table lookups and interpolations, and nrpyleakage, which implements a new, adaptive mesh refinement (AMR)-capable neutrino leakage scheme in the einstein toolkit. We have performed a series of strenuous validation tests that demonstrate the robustness of these new codes, particularly on the Cartesian AMR grids provided by carpet. Furthermore, we show results from fully dynamical GRMHD simulations of single unmagnetized neutron stars, and magnetized binary neutron star mergers. This new version of illinoisgrmhd, as well as nrpyeos and nrpyleakage, is pedagogically documented in jupyter notebooks and fully open source. The codes will be proposed for inclusion in an upcoming version of the einstein toolkit.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Impact of moment-based, energy integrated neutrino transport on microphysics and ejecta in binary neutron star mergers

We present an extensive study of the effects of neutrino transport in three-dimensional general relativistic radiation hydrodynamics (GRHD) simulations of binary neutron star (BNS) mergers using our moment-based, energy-integrated neutrino radiation transport (M1) scheme. Here, we consider a total of eight BNS configurations, while varying equation of state models, mass ratios, and grid resolutions, for a total of 16 simulations. We find that M1 neutrino transport is crucial in modeling the local absorption of neutrinos and the deposition of lepton number throughout the medium. We provide an in-depth look at the effects of neutrinos on the fluid dynamics and luminosity during the late inspiral and postmerger phases, the properties of ejecta and outflow, and the postmerger nucleosynthesis. The simulations presented in this work comprise an extensive study of the combined effect of the equation of state and M1 neutrino transport in GRHD simulations of BNS mergers, and establish that the solution provided by our M1 scheme is robust across system properties.

150 ≤ A ≤ 18959 ≤ A ≤ 8990 ≤ A ≤ 149↗
DOE OSTI2024

Occurrence of Gravitational Collapse in the Accreting Neutron Stars of Binary-driven Hypernovae

The binary-driven hypernova (BdHN) model proposes long gamma-ray bursts (GRBs) originate in binaries composed of a carbon–oxygen (CO) star and a neutron star (NS) companion. The CO core collapse generates a newborn NS and a supernova that triggers the GRB by accreting onto the NSs, rapidly transferring mass and angular momentum to them. This article aims to determine the conditions under which a black hole (BH) forms from NS collapse induced by the accretion and the impact on the GRB's observational properties and taxonomy. We perform three-dimensional, smoothed particle hydrodynamics simulations of BdHNe using up-to-date NS nuclear equations of state, with and without hyperons, and calculate the structure evolution in full general relativity. We assess the binary parameters leading either NS in the binary to the critical mass for gravitational collapse into a BH and its occurrence time, t col . We include a nonzero angular momentum of the NSs and find that t col ranges from a few tens of seconds to hours for decreasing NS initial angular momentum values. BdHNe I are the most compact (about 5 minute orbital period), promptly form a BH, and release ≳10 52 erg of energy. They form NS–BH binaries with tens of kiloyears merger timescales by gravitational-wave emission. BdHNe II and III do not form BHs, and release ~10 50 –10 52 erg and ≲10 50 erg of energy, respectively. They form NS–NS binaries with a range of merger timescales larger than for NS–BH binaries. In some compact BdHNe II, either NS can become supramassive, i.e., above the critical mass of a nonrotating NS. Magnetic braking by a 10 13 G field can delay BH formation, leading to BH–BH or NS–BH with tens of kiloyears merger timescales.

79 ASTRONOMY AND ASTROPHYSICS↗