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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reconstructing thermal quantum quench dynamics from pure states

Simulating the nonequilibrium dynamics of thermal states is a fundamental problem across scales from high-energy to condensed-matter physics. Quantum computers may provide a way to solve this problem efficiently. Preparing a thermal state on a quantum computer is challenging, but there exist methods to circumvent this by computing a weighted sum of time-dependent matrix elements in a convenient basis. Further, while the number of basis states can be large, in this paper we show that it can be reduced by simulating only the largest density matrix elements by weight, capturing the density matrix to a specified precision. Leveraging Hamiltonian symmetries enables further reductions. This approach paves the way to more accurate thermal-state dynamics simulations on near-term quantum hardware.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Stringent σ8 constraints from small-scale galaxy clustering using a hybrid MCMC + emulator framework

ABSTRACT We present a novel simulation-based hybrid emulator approach that maximally derives cosmological and Halo Occupation Distribution (HOD) information from non-linear galaxy clustering, with sufficient precision for DESI Year 1 (Y1) analysis. Our hybrid approach first samples the HOD space on a fixed cosmological simulation grid to constrain the high-likelihood region of cosmology + HOD parameter space, and then constructs the emulator within this constrained region. This approach significantly reduces the parameter volume emulated over, thus achieving much smaller emulator errors with fixed number of training points. We demonstrate that this combined with state-of-the-art simulations result in tight emulator errors comparable to expected DESI Y1 LRG sample variance. We leverage the new abacussummit simulations and apply our hybrid approach to CMASS non-linear galaxy clustering data. We infer constraints on σ8 = 0.762 ± 0.024 and fσ8(zeff = 0.52) = 0.444 ± 0.016, the tightest among contemporary galaxy clustering studies. We also demonstrate that our fσ8 constraint is robust against secondary biases and other HOD model choices, a critical first step towards showcasing the robust cosmology information accessible in non-linear scales. We speculate that the additional statistical power of DESI Y1 should tighten the growth rate constraints by at least another 50–60 ${{\ \rm per\ cent}}$, significantly elucidating any potential tension with Planck. We also address the ‘lensing is low’ tension, which we find to be in the same direction as a potential tension in fσ8. We show that the combined effect of a lower fσ8 and environment-based bias accounts for approximately $50{{\ \rm per\ cent}}$ of the discrepancy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Adaptive methods of generating complex light arrays

Structured light arrays of various shapes have been a cornerstone in optical science, driven by the complexities of precise and adaptable generation. This study introduces an approach using a spatial light modulator (SLM) as a generator for these arrays. By projecting a holographic mask onto the SLM, it functions simultaneously as an optical convolution device, focusing mechanism, and structured light beam mask. Our approach offers unmatched versatility, allowing for the experimental fabrication of traditional beam arrays like azimuthal Laguerre–Gaussian (LG), Bessel–Gaussian (BG), and Hermite–Gauss (HG) in the far-field. Notably, it has enabled a method of generating Ince–Gauss (IG) and LG radial mode beam arrays using a convolution solution. Our system provides exceptional control over array periodicity and intensity distribution, bypassing the Talbot self-imaging phenomenon seen in traditional setups. We provide an in-depth theoretical discussion, supported by empirical evidence, of our far-field results. This method has vast potential for applications in optical communication, data processing, and multi-particle manipulation. It paves the way for rapid generation of structured light with high spatial frequencies and complex shapes, promising transformative advances in these domains.

Optics↗
DOE OSTI2020

Bottom-up Assembly of Nanoporous Graphene with Emergent Electronic States

The incorporation of nanoscale pores into a sheet of graphene allows it to switch from an impermeable semimetal to a semiconducting nanosieve. Nanoporous graphenes are desirable for applications ranging from high-performance semiconductor device channels to atomically thin molecular sieve membranes, and their performance is highly dependent on the periodicity and reproducibility of pores at the atomic level. Achieving precise nanopore topologies in graphene using top-down lithographic approaches has proven to be challenging due to poor structural control at the atomic level. Alternatively, atomically precise nanometer-sized pores can be fabricated via lateral fusion of bottom-up synthesized graphene nanoribbons. This technique, however, typically requires an additional high temperature cross-coupling step following the nanoribbon formation that inherently yields poor lateral conjugation, resulting in 2D materials that are weakly connected both mechanically and electronically. Here, we demonstrate a novel bottom-up approach for forming fully conjugated nanoporous graphene through a single, mild annealing step following the initial polymer formation. We find emergent interface-localized electronic states within the bulk band gap of the graphene nanoribbon that hybridize to yield a dispersive two-dimensional low-energy band of states. We show that this low-energy band can be rationalized in terms of edge states of the constituent single-strand nanoribbons. The localization of these 2D states around pores makes this material particularly attractive for applications requiring electronically sensitive molecular sieves.

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

Use of a Lignin-Based Admixture for Tailoring the Rheological Properties of Mortars for 3D Printing: Preprint

Efforts toward decarbonizing construction materials and industrial processes related to cement and concrete can be aided via multifaceted approaches that target alternative admixtures as well as precision control of fabrication. Chemical admixtures for water reduction have played a crucial role in the development of advanced concrete mixtures. Newer biomass processing techniques developed for aviation fuel production from corn stover biomass produce a more reactive lignin byproduct that is suitable for chemical modifications to mimic the properties of polycarboxylate ether admixtures with a smaller carbon footprint. The present study examines the use of lignin-based water-reducing admixture in cement pastes and mortar mixtures for 3D printing. The experimental program explores the use of different dosages of lignin-based admixture to produce 3D-printed samples with appropriate extrudability and buildability. The rheological characterization was performed to determine the flow curve of various mixtures. Finally, the heat of hydration of cement pastes was monitored via isothermal calorimetry to assess the impact of lignin-based admixtures on the hydration process of cement. The results of this study indicate that the use of biomass by-products, such as lignin-based admixtures have great potential to effectively control the fresh-state properties of cement-based materials.

bio-based admixtures↗
DOE OSTI2022

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling purposes, were defined using a single classification: (1) alkane, (2) conjugation with oxygen (e.g. diacetyl, ethyl vinyl ether), (3) non-conjugated alkene (e.g. 1-butene, 1,4-cyclohexadiene), (4) oxygen-containing (e.g. 1-butanol, tetrahydrofuran), or (5) cyclic (e.g. cyclopentane, cyclohexanone). The latter molecular classification excluded cyclic ethers. Several modeling methods were employed in the analysis of 102 absorption spectra, 24 of which were measured for the first time. The primary objective was to identify suitable methods that enable accurate predictions of molecular structure classifications with minimized statistical uncertainties. Rather than identifying a single, unifying method to reliably predict molecular structure contributions to VUV absorption spectra, coordination is required among a particular method, the type of molecular structure detail (e.g. conjugation), and absorption region of interest. The latter is accomplished using a binning approach, wherein absorption regions of ~0.5 eV were utilized rather than the entire ~4.8 eV range. Photon energy binning enabled analysis of region-specific predictions of accuracy, precision, and recall. The outcome from the binning approach is that, rather than utilizing the entire spectrum, optimal determination of molecular structure using machine learning methods depends on the absorption region. Furthermore, the present work provides separate machine learning models for each molecular classification, which enables the identification of multi-functional species relevant to atmospheric chemistry and combustion chemistry, where isomer-resolved speciation is critical to understanding complex reaction networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Novel synthesis approach for “stubborn” metals and metal oxides

Significance Atomically precise complex oxides containing “stubborn” elements, such as ruthenium, iridium, and platinum, hold tremendous promise as designer quantum materials for exploring novel electronic, magnetic, superconducting, and topological phases owing to their strong spin–orbit interaction. This study shows a method to synthesize such materials by eliminating the major synthesis bottleneck of low vapor pressure and difficulty in oxidation. This study serves as a “proof-of-concept” allowing us to 1) grow Pt, RuO 2 , and SrRuO 3 thin films by supplying Pt and Ru precursors at 65 to 100 °C in a low-temperature effusion cell, as opposed to the several thousand degrees Celsius needed using electron beam evaporators; 2) reveal bulk-like room-temperature resistivity; and 3) ultimately provide pathways to creating atomically precise quantum structures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Improving the Precision of First-Principles Calculation of Parton Physics from Lattice Quantum Chromodynamics

Large momentum effective theory (LaMET) provides a general framework for computing the multi-dimensional partonic structure of the proton from first principles using lattice quantum chromodynamics (QCD). In this effective field theory approach, LaMET predicts parton distributions through a power expansion and perturbative matching of a class of Euclidean observables—quasi-distributions—evaluated at large proton momenta. Recent advances in lattice renormalization, such as the hybrid scheme with leading renormalon resummation, together with improved matching kernel that incorporates higher-loop corrections and resummations, have enhanced both the perturbative and power accuracy of LaMET, enabling a reliable quantification of theoretical uncertainties. Moreover, the Coulomb-gauge correlator approach further simplifies lattice analyses and improves the precision of transverse-momentum-dependent structures, particularly in the non-perturbative region. State-of-the-art LaMET calculations have already yielded certain parton observables with important phenomenological impact. In addition, the recently proposed kinematically enhanced lattice interpolation operators promise access to unprecedented proton momenta with greatly improved signal-to-noise ratios, which will extend the range of LaMET prediction and further suppress the power corrections. The remaining challenges, such as controlling excited-state contamination in lattice matrix elements and extracting gluonic distributions, are expected to benefit from emerging lattice techniques for ground-state isolation and noise reduction. Thus, lattice QCD studies of parton physics have entered an exciting stage of precision control and systematic improvement, which will have a broader impact for nuclear and particle experiments.

Zhao, Yong [Argonne National Laboratory (ANL), Arg↗
DOE OSTI2025

Window Observables for Benchmarking Parton Distribution Functions

Global analysis of collider and fixed-target experimental data and calculations from lattice quantum chromodynamics (QCD) are used to gain complementary information on the structure of hadrons. We propose novel “window observables” that allow for higher precision cross-validation between the different approaches, a critical step for studies that wish to combine the datasets. Global analyses are limited by the kinematic regions accessible to experiment, particularly in a range of Bjorken-𝑥, and lattice QCD calculations also have limitations requiring extrapolations to obtain the parton distributions. We provide two different window observables that can be defined within a region of 𝑥 where extrapolations and interpolations in global analyses remain reliable and where lattice QCD results retain sensitivity and precision.

lattice QCD↗
DOE OSTI2025

Window observables for benchmarking parton distribution functions

Global analysis of collider and fixed-target experimental data and calculations from lattice quantum chromodynamics (QCD) are used to gain complementary information on the structure of hadrons. We propose novel ``window observables'' that allow for higher precision cross-validation between the different approaches, a critical step for studies that wish to combine the datasets. Global analyses are limited by the kinematic regions accessible to experiment, particularly in a range of Bjorken-x, and lattice QCD calculations also have limitations requiring extrapolations to obtain the parton distributions. We provide two different ``window observables'' that can be defined within a region of x where extrapolations and interpolations in global analyses remain reliable and where lattice QCD results retain sensitivity and precision.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Nudged elastic band approach to nuclear fission pathways

Here, we study the performance and precision of various methods to determine the minimum-action and minimum-energy fission trajectories in the collective space. To this end, we apply the nudged elastic band method (NEB), grid-based methods, and the Euler-Lagrange approach to the collective action minimization in two- and three-dimensional collective spaces.The NEB method is the tool of choice for finding the least-action and minimum-energy fission trajectories. It will be particularly useful in large-scale static fission calculations of superheavy nuclei and neutron-rich fissioning nuclei contributing to the astrophysical r-process recycling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Redox Mediated Control of Electrochemical Potential in Liquid Cell Electron Microscopy

Liquid cell electron microscopy enables the study of nanoscale transformations in solvents with high spatial and temporal resolution, but for the technique to achieve its potential requires a new level of control over the reactivity caused by radical generation under electron beam irradiation. An understanding of how to control electron-solvent interactions is needed to further advance the study of structural dynamics for complex materials at the nanoscale. Additionally, we developed an approach that scavenges radicals with redox species that form well-defined redox couples and control the electrochemical potential in situ . This approach enables the observation of electrochemical structural dynamics at near-atomic resolution with precise control of the liquid environment. Analysis of nanocrystal etching trajectories indicates that this approach can be generalized to several chemical systems. The ability to simultaneously observe heterogeneous reactions at near-atomic resolution and precisely control the electrochemical potential enables the fundamental study of complex nanoscale dynamics with unprecedented detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Sub-leading structures in superconformal indices: subdominant saddles and logarithmic contributions

We systematically study various sub-leading structures in the superconformal index of N = 4 supersymmetric Yang-Mills theory with SU(N) gauge group. We concentrate in the superconformal index description as a matrix model of elliptic gamma functions and in the Bethe-Ansatz presentation. Our saddle-point approximation goes beyond the Cardy-like limit and we uncover various saddles governed by a matrix model corresponding to SU(N) Chern-Simons theory. The dominant saddle, however, leads to perfect agreement with the Bethe-Ansatz approach. We also determine the logarithmic correction to the superconformal index to be log N, finding precise agreement between the saddle-point and Bethe-Ansatz approaches in their respective approximations. We generalize the two approaches to cover a large class of 4d N = 1 superconformal theories. We find that also in this case both approximations agree all the way down to a universal contribution of the form log N. The universality of this last result constitutes a robust signature of this ultraviolet description of asymptotically AdS 5 black holes and could be tested by low-energy IIB supergravity.

1/N expansion↗
DOE OSTI2025

Round Robin Analysis of Uranium Isotopics on Cotton Swipes Measured Using Microextraction-Based Sampling Versus Conventional Bulk Analysis

A comparison of microextraction sampling methods to directly analyze uranium isotopics on cotton swipes was performed concurrently with traditional bulk-processing methods. For the microextraction sampling approach, two different detection platforms were evaluated, a quadrupole-based inductively coupled plasma mass spectrometer (ICP-MS) and the liquid sampling-atmospheric pressure glow discharge (LS-APGD) coupled to an Orbitrap mass spectrometer. Results presented from this innovative sampling approach (i.e., microextraction) are compared with a more traditional approach employed for analysis of cotton-based environmental swipes, namely bulk ashing/digestion, separation, and subsequent analysis by high-precision multi-collector ICP-MS. Overall, the microextraction approach proved to be a reliable and accurate means to determine isotopic ratios of uranium collected on cotton swipes. The ICP-MS-based detection had relative standard deviations of <0.65% for the major isotopic determinations, whereas the LS-APGD-Orbitrap method had relative standard deviations of <3%. The percent relative difference for the 235 U/ 238 U ratios, in comparison to the expected values, was <1% for ICP-MS and <4% for the microplasma-Orbitrap method. Additionally, the microextraction ICP-MS accurately (<2%) and precisely (<5%) determined the minor isotopic compositions (i.e., 234 U/ 238 U and 236 U/ 238 U).

ICP-MS↗
DOE OSTI2025

Current-based metrology with two-terminal mesoscopic conductors

The traditional approach to quantum parameter estimation focuses on the quantum state, deriving fundamental bounds on precision through the quantum Fisher information. In most experimental settings, however, performing arbitrary quantum measurements is highly unfeasible. In open quantum systems, an alternative approach to metrology involves the measurement of stochastic currents flowing from the system to its environment. However, the present understanding of current-based metrology is mostly limited to Markovian master equations. Considering a parameter estimation problem in a two-terminal mesoscopic conductor, we identify the key elements that determine estimation precision within the Landauer-Büttiker formalism. Crucially, this approach allows us to address arbitrary coupling and temperature regimes. Furthermore, we obtain analytical results for the precision in linear-response and zero-temperature regimes. For the specific parameter estimation task that we consider, we demonstrate that the boxcar transmission function is optimal for current-based metrology in all parameter regimes.

Landauer formula↗
DOE OSTI2025

Comparing Compressed and Full-Modeling analyses with FOLPS: implications for DESI 2024 and beyond

The Dark Energy Spectroscopic Instrument (DESI) will provide unprecedented information about the large-scale structure of our Universe. In this work, we study the robustness of the theoretical modelling of the power spectrum of F OLPS , a novel effective field theory-based package for evaluating the redshift space power spectrum in the presence of massive neutrinos. We perform this validation by fitting the AbacusSummit high-accuracy N -body simulations for Luminous Red Galaxies, Emission Line Galaxies and Quasar tracers, calibrated to describe DESI observations. We quantify the potential systematic error budget of F OLPS finding that the modelling errors are fully sub-dominant for the DESI statistical precision within the studied range of scales. Additionally, we study two complementary approaches to fit and analyse the power spectrum data, one based on direct Full-Modelling fits and the other on the ShapeFit compression variables, both resulting in very good agreement in precision and accuracy. In each of these approaches, we study a set of potential systematic errors induced by several assumptions, such as the choice of template cosmology, the effect of prior choice in the nuisance parameters of the model, or the range of scales used in the analysis. Furthermore, we show how opening up the parameter space beyond the vanilla ΛCDM model affects the DESI observables. These studies include the addition of massive neutrinos, spatial curvature, and dark energy equation of state. We also examine how relaxing the usual Cosmic Microwave Background and Big Bang Nucleosynthesis priors on the primordial spectral index and the baryonic matter abundance, respectively, impacts the inference on the rest of the parameters of interest. This paper pathways towards performing a robust and reliable analysis of the shape of the power spectrum of DESI galaxy and quasar clustering using F OLPS .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Observation and Modeling of the Thermal Runaway of High-Capacity Pouch Cells Due to an Internal Short Induced by an Indenter

Owing to the complexity of coupling mechanical and electrical solvers for finite element analysis (FEA) of mechanical abuse of a battery, the simulation should be performed by incorporating a local short circuit model activated based on the status of battery elements. However, the approach should also consider various other conditions of the battery simulated, such as the initial state of charge (SOC), for precise simulations of the internal short. This study proposes an approach developed with a mechanical model and single-particle battery model, along with a reaction kinetics model for thermal abuse using LS-DYNA. Several key parameters were selected, such as the activation criteria, kinetic abuse and element integration points during the internal short circuit induced by the indenter. The impact of these key parameters in the FEA on thermal runaway response for various initial SOCs from 25 to 100 % were analyzed. The FEA results obtained were compared against experimental results with various parameters such as activation criterion of internal short, kinetic abuse based on accelerating rate calorimetry (ARC) data. Finally, the root causes of the discrepancy between the FEA and experimental results are discussed regarding integration point what solver can make difference during calculation.

ENERGY STORAGE↗
DOE OSTI2022

Inference of photosynthetic capacity parameters from chlorophyll a fluorescence is affected by redox state of PSII reaction centers

Solar-induced chlorophyll fluorescence (SIF) has been used to infer photosynthetic capacity parameters (e.g., the maximum carboxylation rate V cmax , and the maximum electron transport rate J max ). However, the precise mechanism and practical utility of such approach under dynamic environments remain unclear. In this study, we used the balance between the light and carbon reactions to derive theoretical equations relating chlorophyll a fluorescence (ChlF) emission and photosynthetic capacity parameters, and formulated testable hypotheses regarding the dynamic relationships between the true total ChlF emitted from PSII (SIF PSII ) and V cmax and J max . We employed concurrent measurements of gas exchanges and ChlF parameters for 15 species from six biomes to test the formulated hypotheses across species, temperatures, and limitation state of carboxylation. Our results revealed that SIF PSII alone is incapable of informing the variations in V cmax and J max across species, even when SIF PSII is determined under the same environmental conditions. In contrast, the product of SIF PSII and the fraction of open PSII reactions q L , which indicates the redox state of PSII, is a strong predictor of both V cmax and J max , although their precise relationships vary somewhat with environmental conditions. Our findings suggest the redox state of PSII strongly influences the relationship between SIF PSII and V cmax and J max .

59 BASIC BIOLOGICAL SCIENCES↗