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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Charge per Micro-Pulse Calculation for Ideal Lujan and WNR beams

A complete redesign of the LANSCE front-end is currently under development for the Los Alamos Modernization Project (LAMP). This includes the replacement of the traditional Cockroft-Walton injection system to the newer radiofrequency quadrupole (RFQ) standard. LANSCE accelerates both H- and H+ beams and therefore requires an unconventional application for RFQ systems. A new facility could consider using an independent RFQ for each beam species. However, with the tight space of the LANSCE injector facility, it would prove difficult to instrument. Our initial studies have shown that a single RFQ could be used. The negatively- and positively-charged direct current (DC) beams are shaped, bunched, and accelerated out of phase to each other, with very little interaction. This would work for all possible H+ beam gates and most H- Beam gates. However, a challenge arises with the Weapons Neutron Research (WNR) beam structure that requires the acceleration of bunched beams at higher charge density per pulse. The Long Bunch Enable Gate (LBEG) used for the Lujan center is the best example of a standard injector beam gate. The beam gate, or Macro-Pulse (MP), is 625-us long, separated by at least 8.3 ms. A chopper is used to dice the MP into 1750 mini-Pulses (mP), which are 290-ns wide. After chopping, the MP contains 100,000 micro-Pulses (uP), which are generated by the linac acceleration structure modulated at 201.25 MHz; that is, the micro-Pulses are separated 5 ns apart from each other. The H+ beam structure will be very similar once a chopper is added to its transport. However, the Multi-Pulse Enable Gate (MPEG) used for WNR is significantly different in structure. In this case, the mP is chopped to be only 35-ns wide. This width is then rotated into a single 201.25 MHz RF bucket using the Low Frequency Buncher (LFB). This is proving difficult for the RFQ design in the LAMP upgrade. We began investigating the amount of current sent to WNR for two reasons. Firstly, we wanted to find a solution to avoid using the Low Frequency Buncher to simplify the LAMP RFQ design. It is simple to inject and accelerate a 35 mA DC beam in the LAMP RFQ (this is done in numerous accelerator facilities). However, injecting a short bunch with a larger current (once compressed to 5 ns to meet the RFQ frequency) may be difficult. Second, we have a technique called PSR2WNR in which we do not employ the Low Frequency Buncher, but rather accumulate 5 LBEG uP (5 ns) in the PSR and deliver the accumulated beam to WNR every 1.8 us. As a result, we could provide to WNR with five accumulated LBEG uPs every shot. The goal here is to create a rapid kicker with a frequency response of 555 kHz. DARHT-II and other accelerator facilities have constructed kickers of this type for other uses, and our engineers consider this technology as feasible.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Quantifying Antibiotic Distribution in Solid and Liquid Fractions of Manure Using a Two-Step, Multi-Residue Antibiotic Extraction

Antibiotic distribution and analysis within liquid and solid fractions of manure are highly variable due to each compound’s respective physiochemical properties. This study developed and evaluated a uniform method extracting 10 antibiotics from 4 antibiotic classes (tetracycline, sulfonamides, macrolides, and β-lactam) from unprocessed manure, solid–liquid separated manure, and composted solids. Through systematic manipulation of previously published liquid chromatography tandem mass spectrometry methods; this study developed an extraction protocol with optimized recovery efficiencies for varied manure substrates. The method includes a two-step, liquid-solid extraction using 10 mL of 0.1 M EDTA-McIlviane buffer followed by 10 mL of methanol. Antibiotics recoveries from unprocessed manure, separated liquids, separated solids, and heat-treated solids using the two-step extraction method had relative standard deviations < 30% for all but ceftiofur. Total antibiotic recoveries were 67–131% for tetracyclines, 56% for sulfonamide, 49–53% for macrolides, and 1.3–66% for β-lactams. This is the first study to use one protocol to assess four classes of antibiotics in liquid and solid manure fractions. This study allowed for more precise risk assessment of antibiotic transport in manure waste stream applied to fields as a liquid or solid compost.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Polyakov model in ’t Hooft flux background: a quantum mechanical reduction with memory

We construct a compactification of Polyakov model on T 2 × $\mathbb{R}$ down to quantum mechanics which remembers non-perturbative aspects of field theory even at an arbitrarily small area. Standard compactification on small T 2 × $\mathbb{R}$ possesses a unique perturbative vacuum (zero magnetic flux state), separated parametrically from higher flux states, and the instanton effects do not survive in the Born-Oppenheimer approximation. By turning on a background magnetic GNO flux in co-weight lattice corresponding to a non-zero ’t Hooft flux, we show that N-degenerate vacua appear at small torus, and there are N - 1 types of flux changing instantons between them. We construct QM instantons starting with QFT instantons using the method of replicas. For example, SU(2) gauge theory with flux reduces to the double-well potential where each well is a fractional flux state. Despite the absence of a mixed anomaly, the vacuum structure of QFT and the one of QM are continuously connected. We also compare the quantum mechanical reduction of the Polyakov model with the deformed Yang-Mills, by coupling both theories to TQFTs. In particular, we compare the mass spectrum for dual photons and energy spectrum in the QM limit. We give a detailed description of critical points at infinity in the semi-classical expansion, and their role in resurgence structure.

nonperturbative effects↗
DOE OSTI2025

Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer

Non-orthogonal configuration interaction with fragment calculations are presented for a number of compounds that show singlet fission properties: (i) four perylene-diimide derivatives, (ii) crystalline pentacene and its (B,N)-substituted variant, and (iii) a regular and a distorted stack of three indolonaphthyridine molecules. The electronic couplings between the singlet excitonic states (S 1 ) and the singlet-coupled double triplet (T 1 T 1 ), the so-called singlet fission coupling, were computed from ensembles with two and three molecules, and except for some small deviations when charge transfer states were included, results are virtually the same. Ensembles of three molecules were used to study the mechanisms of triplet separation, double triplet diffusion, and singlet and triplet exciton diffusion. The calculations show that apart from the standard mechanism for the generation of two uncoupled triplet states (S 1 → T 1 T 1 → T 1 ...T 1 ), there are two other possible pathways: the direct generation from the singlet excitonic state (S 1 → T 1 ...T 1 ) and the process in which the excitonic state evolves in a superposition of T 1 T 1 and T 1 ...T 1 states. Furthermore, the electronic coupling for triplet diffusion is in general much smaller than for singlet diffusion.

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

Loosely bound composite dark matter

We investigate loosely bound composite states made of dark matter, where the binding energy for constituent particles is considerably less than the constituent mass. We focus on models of nuclear and molecular dark matter, where constituents are separated by length scales larger than the inverse constituent mass, just like nuclei and atoms in the Standard Model. The cosmology, structure, and interactions at underground experiments are described. We find that loosely bound composites can have a very large cross section for scattering with nuclei that scales with nucleon number like ∼ A 4 . For some couplings, these composites produce extremely soft (≪ keV) individual atomic recoils while depositing a large amount of total recoil energy (≫ keV) in a single passage through a detector, implying an interesting new class of signatures for low threshold direct detection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

22 Ne Phase Separation as a Solution to the Ultramassive White Dwarf Cooling Anomaly

The precise astrometric measurements of the Gaia Data Release 2 have opened the door to detailed tests of the predictions of white dwarf cooling models. Significant discrepancies between theory and observations have been identified, the most striking affecting ultramassive white dwarfs. Cheng et al. found that a small fraction of white dwarfs on the so-called Q branch must experience an extra cooling delay of ~8 Gyr not predicted by current models. 22 Ne phase separation in a crystallizing C/O white dwarf can lead to a distillation process that efficiently transports 22 Ne toward its center, thereby releasing a considerable amount of gravitational energy. Here, using state-of-the-art Monte Carlo simulations, we show that this mechanism can largely resolve the ultramassive cooling anomaly if the delayed population consists of white dwarfs with moderately above-average 22 Ne abundances. We also argue that 22 Ne phase separation can account for the smaller cooling delay currently missing for models of white dwarfs with more standard compositions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Parallel algorithms for hyperdynamics and local hyperdynamics

Hyperdynamics (HD) is a method for accelerating the timescale of standard molecular dynamics (MD). It can be used for simulations of systems with an energy potential landscape that is a collection of basins, separated by barriers, where transitions between basins are infrequent. HD enables the system to escape from a basin more quickly while enabling a statistically accurate renormalization of the simulation time, thus effectively boosting the timescale of the simulation. In [Kim, Perez, Voter, J Chem Phys, 139:144110, 2013)1, a local version of HD was formulated, which exploits the intrinsic locality characteristic typical of most systems to mitigate the poor scaling properties of standard HD as the system size is increased. In this paper, we discuss how both HD and local HD can be formulated to run efficiently in parallel. We have implemented these ideas in the LAMMPS MD code, which means HD can be used with any interatomic potential LAMMPS supports. Together, these parallel methods allow simulations of any size to achieve the time acceleration offered by HD (which can be orders of magnitude), at a cost 3-5x that of standard MD. As examples, we performed two simulations of a million-atom system to model the diffusion and clustering of Pt adatoms on a large patch of Pt(100) surface for 80 and 160 μs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Exploiting stochastic locality in lattice QCD: hadronic observables and their uncertainties

Abstract Because of the mass gap, lattice QCD simulations exhibit stochastic locality: distant regions of the lattice fluctuate independently. There is a long history of exploiting this to increase statistics by obtaining multiple spatially-separated samples from each gauge field; in the extreme case, we arrive at the master-field approach in which a single gauge field is used. Here we develop techniques for studying hadronic observables using position-space correlators, which are more localized, and compare with the standard time-momentum representation. We also adapt methods for estimating the variance of an observable from autocorrelated Monte Carlo samples to the case of correlated spatially-separated samples.

Physics↗
DOE OSTI2021

Redshift space power spectrum beyond Einstein-de Sitter kernels

Abstract We develop a framework to compute the redshift space power spectrum (PS), with kernels beyond Einstein-de Sitter (EdS), that can be applied to a wide variety of generalized cosmologies. We build upon a formalism that was recently employed for standard cosmology in Chen, Vlah & White (2020), and utilize an expansion of the density-weighted velocity moment generating function that explicitly separates the magnitude of the k-modes and their angle to the line-of-sight direction dependencies. We compute the PS for matter and biased tracers to 1-loop Perturbation Theory (PT) and show that the expansion has a correct infrared and ultraviolet behavior, free of unwanted divergences. We also add Effective Field Theory (EFT) counterterms, necessary to account for small-scale contributions to PT, and employ an IR-resummation prescription to properly model the smearing of the BAO due to large scale bulk flows within Standard-PT. To demonstrate the applicability of our formalism, we apply it on the ΛCDM and the Hu-Sawicki f(R) models, and compare our numerical results against the elephant suite of N-body simulations, finding very good agreement up to k = 0.27 Mpc -1 h at z = 0.5 for the first three non-vanishing Legendre multipoles of the PS. To our knowledge, the model presented in this work is the most accurate theoretical EFT-PT for modified gravity to date, being the only one that accounts for beyond linear local biasing in redshift-space. Hence, we argue our RSD modeling is a promising tool to construct theoretical templates in order to test deviations from ΛCDM using real data obtained from the next stage of cosmological surveys such as DESI and LSST.

Astronomy & Astrophysics↗
DOE OSTI2021

Mapping glyceride species in biodiesel by high-temperature gas chromatography combined with chemical ionization mass spectrometry.

Accurate and comprehensive identification of residual glycerides in biodiesel is an important part of the fuel characterization, due to the impact of glycerides on the fuel physicochemical properties. However, analysis of bound glycerol in biodiesel samples faces challenges due to lack of readily available standards of structurally complex glyceride species in non-traditional biodiesel feedstocks, and a risk of misannotation in the presence of impurities in gas chromatographic separations. Here we evaluate methane and isobutane chemical ionization – single quadrupole mass spectrometry combined with high temperature gas chromatography separations for mapping monoacylglycerols, diacylglycerols and triacylglycerols in biodiesel. Unlike the electron impact ionization which produces mostly in-source fragments, isobutane chemical ionization spectra of tetramethylsilyl (TMS) derivatized monoacylglycerols and diacylglycerols are dominated by molecular ions and M-SiO(CH3)3+ ions, which provide important diagnostic information. We demonstrate the utility of isobutane chemical ionization in identifying structurally complex glycerolipid standards as well as species in biodiesel samples from different plant and animal feedstocks.

biodiesel, chemcial ionization mass spectrometry↗
DOE OSTI2020

Measurements of inclusive and differential cross-sections of combined $ t\overline{t}\gamma$ and tWγ production in the eμ channel at 13 TeV with the ATLAS detector

Inclusive and differential cross-sections for the production of top quarks in association with a photon are measured with proton-proton collision data corresponding to an integrated luminosity of 139 fb - 1 . The data were collected by the ATLAS detector at the LHC during Run 2 between 2015 and 2018 at a centre-of-mass energy of 13 TeV. The measurements are performed in a fiducial volume defined at parton level. Events with exactly one photon, one electron and one muon of opposite sign, and at least two jets, of which at least one is b -tagged, are selected. The fiducial cross-section is measured to be $ {39.6}_{-2.3}^{+2.7} $ fb. Differential cross-sections as functions of several observables are compared with state-of-the-art Monte Carlo simulations and next-to-leading-order theoretical calculations. These include cross-sections as functions of photon kinematic variables, angular variables related to the photon and the leptons, and angular separations between the two leptons in the event. All measurements are in agreement with the predictions from the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
DOE OSTI2024

LaFeSi–LaFe 13-x Si x composites: Modulating magnetic and magnetocaloric properties through inherent stress manipulation

We examine structural and magnetic properties of a series of La–Fe–Si alloys in the region of concentrations where they naturally form two-phase LaFeSi–LaFe 13-x Si x composites with variable content and connectivity of LaFe 13-x Si x grains distributed within the LaFeSi matrix. Theoretical calculations confirm that the LaFeSi constituent is magnetically and structurally inert below room temperature and at pressures between -10 and 10 GPa. The LaFe 13-x Si x constituent, on the other hand, is magnetically and structurally active: it exhibits first-order magnetostructural transformations that, in addition to x Si , can be controlled with temperature, magnetic field, and pressure. In composites where the concentration of the inactive constituent is ~70 wt. % or greater, the standard, single-step, LaFe 13-x Si x first-order phase transformation proceeds in two steps separated by over 30 K in a zero magnetic field. Increasing the magnetic field recouples the two steps and restores the single-step phase transformation pathway. We analyze the roles of stresses caused by both thermal expansion mismatch and the first-order magnetic phase transition in LaFe 13-x Si x to rationalize the observed physical behaviors that emerge as the temperature or/and magnetic field vary.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gauge R & R studies for angular measurements

Angular measurements lie on the circumference of a circle and have different characteristics than standard scalar measurements. For applications involving angular data, treating the measured values as scalars can lead to misinterpretation of results if its wrap-around nature is not taken into account. In this article, we propose a variance components wrapped normal model for angular measurements that is analogous to the standard normal model for continuous measurements. This model allows decomposition of contributions to the overall variance to be separated and compared to understand the drivers of the spread of the data. In this work, we analyze gauge R & R study data using Bayesian methods and illustrate the use of this wrapped normal model with simulated and real data. We also performed a small simulation study in considering the design of gauge R & R studies with angular measurements.

42 ENGINEERING↗
DOE OSTI2025

Towards constraining cosmological parameters with SPT-3G observations of 25% of the sky

The South Pole Telescope (SPT), using its third-generation camera, SPT-3G, is conducting observations of the cosmic microwave background (CMB) in temperature and polarization across approximately 10 000 deg$^2$ of the sky at 95, 150, and 220 GHz. This comprehensive dataset should yield stringent constraints on cosmological parameters. In this work, we explore its potential to address the Hubble tension by forecasting constraints from temperature, polarization, and CMB lensing on early dark energy (EDE) and the variation in electron mass in spatially flat and curved universes. For this purpose, we investigate first whether analyzing the distinct SPT-3G observation fields independently, as opposed to as a single, unified region, results in a loss of information relevant to cosmological parameter estimation. We develop a realistic temperature and polarization likelihood pipeline capable of analyzing these fields in these two ways, and subsequently forecast constraints on cosmological parameters. Our findings indicate that any loss of constraining power from analyzing the fields separately is primarily concentrated at low multipoles ($\ell$ < 50) and the overall impact on the relative uncertainty on standard $Λ$ cold dark matter parameters is minimal (< 3%). Our forecasts suggest that SPT-3G data should improve by more than a factor of 90 and 190 the figure of merit of the EDE and the varying electron mass models, respectively, when combined with Planck data. The likelihood pipeline developed and used in this work is made publicly available online.

Vitrier, A. [Paris, Inst. Astrophys.]↗
DOE OSTI2022

Ferromagnetism and doublon localization in a Wannier-Hubbard chain

We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Probing parity violation with the four-point correlation function of BOSS galaxies

Parity-violating physics in the early universe can leave detectable traces in late-time observables. While vector- and tensor-type parity violation can be observed in the B -modes of the cosmic microwave background, scalar-type signatures are visible only in the four-point correlation function (4PCF) and beyond. This work presents a blind test for parity violation in the 4PCF of the baryon oscillation spectroscopic survey (BOSS) CMASS sample, considering galaxy separations in the range [20; 160]h -1 Mpc The parity-odd 4PCF contains no contributions from standard Λ CDM physics and can be efficiently measured using recently developed estimators. Data are analyzed using both a nonparametric rank test (comparing the BOSS 4PCFs to those of realistic simulations) and a compressed χ 2 analysis, with the former avoiding the assumption of a Gaussian likelihood. These find similar results, with the rank test giving a detection probability of 99.6% (2.9 σ). This provides significant evidence for parity violation, from either cosmological sources or systematics. We perform a number of systematic tests: although these do not reveal any observational artifacts, we cannot exclude the possibility that our detection is caused by the simulations not faithfully representing the statistical properties of the BOSS data. Our measurements can be used to constrain physical models of parity violation. As an example, we consider a coupling between the inflaton and a U (1) gauge field and place bounds on the latter’s energy density, which are several orders of magnitude stronger than those previously reported. Upcoming probes such as DESI and Euclid will reveal whether our detection of parity violation is due to new physics, and strengthen the bounds on a variety of models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

An intelligent energy router for managing behind-the-meter resources and assets

With increase in distributed energy resources (DERs) and smart loads, each energy resource and load need a separate power conversion system leading to complex coordination and interaction, reduced energy conversion efficiency, coordinating compliance to grid standards (IEEE 1547) from multiple sources, reduced security. Also, multiple vendors with legacy system designs and proprietary communications interfaces result in redundancy and increase in cost of power electronics systems. This paper presents an energy router concept for buildings applications which provides autonomous power flow between sources and loads with a novel agent-based software interface.

Chinthavali, Madhu Sudhan↗