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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 OSTI2024

Improving the precision of forces in real-space pseudopotential density functional theory

The high-order finite difference real-space pseudopotential density functional theory (DFT) approach is a valuable method for large-scale, massively parallel DFT calculations. A significant challenge in the approach is the oscillating “egg-box” error introduced by aliasing associated with a coarse grid spacing. To address this issue while minimizing computational cost, we developed a finite difference interpolation (FDI) scheme [Roller et al., J. Chem. Theory Comput. 19, 3889 (2023)] as a means of exploiting the high resolution of the pseudopotential to reduce egg-box effects systematically. Here, we show an implementation of this method in the PARSEC code and examine the practical utility of the combination of FDI with additional methods for improving force precision and/or reducing its computational cost, including orbital-based forces, compensating charges (namely, adding and subtracting a judiciously chosen charge density such that the total density is unaltered), and a modified spatial domain in which the real-space grid is defined. Using selected small molecules, as well as metallic Li, as test cases, we show that a combination of all four aspects leads to a significant reduction in computational cost while retaining a high level of precision that supports accurate structures and vibrational spectra, as well as stable and accurate molecular dynamics runs.

Chemistry↗
DOE OSTI2025

Direct integration of atomic precision advanced manufacturing into middle-of-line silicon fabrication

Atomic precision advanced manufacturing (APAM) dopes silicon with enough carriers to change its electronic structure and can be used to create novel devices by defining metallic regions whose boundaries have single-atom abruptness. Incompatibility with the thermal and lithography process requirements for gated silicon transistor manufacturing have inhibited exploration of both how APAM can enhance CMOS performance and how transistor manufacturing steps can accelerate the discovery of new APAM device concepts. In this work, we introduce an APAM process that enables direct integration into the middle of a transistor manufacturing workflow. We show that a process that combines sputtering and annealing with a hardmask preserves a defining characteristic of APAM, a doping density far in excess of the solid solubility limit, while trading another, the atomic precision, for compatibility with manufacturing. The electrical characteristics of a chip combining a transistor with an APAM resistor show that the APAM module has only affected the transistor through the addition of a resistance and not by altering the transistor. This proof-of-concept demonstration also outlines the requirements and limitations of a unified APAM tool, which could be introduced into manufacturing environments, greatly expanding access to this technology and inspiring a new generation of devices with it.

Chemical vapor deposition↗
DOE OSTI2021

The stability of Cl-, Br-, and I-passivated Si(100)-(2 × 1) in ambient environments for atomically-precise pattern preservation

Abstract Atomic precision advanced manufacturing (APAM) leverages the highly reactive nature of Si dangling bonds relative to H- or Cl-passivated Si to selectively adsorb precursor molecules into lithographically defined areas with sub-nanometer resolution. Due to the high reactivity of dangling bonds, this process is confined to ultra-high vacuum (UHV) environments, which currently limits its commercialization and broad-based appeal. In this work, we explore the use of halogen adatoms to preserve APAM-derived lithographic patterns outside of UHV to enable facile transfer into real-world commercial processes. Specifically, we examine the stability of H-, Cl-, Br-, and I-passivated Si(100) in inert N 2 and ambient environments. Characterization with scanning tunneling microscopy and x-ray photoelectron spectroscopy (XPS) confirmed that each of the fully passivated surfaces were resistant to oxidation in 1 atm of N 2 for up to 44 h. Varying levels of surface degradation and contamination were observed upon exposure to the laboratory ambient environment. Characterization by ex situ XPS after ambient exposures ranging from 15 min to 8 h indicated the Br– and I–passivated Si surfaces were highly resistant to degradation, while Cl–passivated Si showed signs of oxidation within minutes of ambient exposure. As a proof-of-principle demonstration of pattern preservation, a H–passivated Si sample patterned and passivated with independent Cl, Br, I, and bare Si regions was shown to maintain its integrity in all but the bare Si region post-exposure to an N 2 environment. The successful demonstration of the preservation of APAM patterns outside of UHV environments opens new possibilities for transporting atomically-precise devices outside of UHV for integrating with non-UHV processes, such as other chemistries and commercial semiconductor device processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Aemulus ν: precision halo mass functions in wνCDM cosmologies

Precise and accurate predictions of the halo mass function for cluster mass scales in wνCDM cosmologies are crucial for extracting robust and unbiased cosmological information from upcoming galaxy cluster surveys. Here, we present a halo mass function emulator for cluster mass scales (≳ 1013 M ⊙/h) up to redshift z = 2 with comprehensive support for the parameter space of wνCDM cosmologies allowed by current data. Based on the Aemulus ν suite of simulations, the emulator marks a significant improvement in the precision of halo mass function predictions by incorporating both massive neutrinos and non-standard dark energy equation of state models. This allows for accurate modeling of the cosmology dependence in large-scale structure and galaxy cluster studies. We show that the emulator, designed using Gaussian Process Regression, has negligible theoretical uncertainties compared to dominant sources of error in future cluster abundance studies. Our emulator is publicly available (https://github.com/DelonShen/aemulusnu_hmf), providing the community with a crucial tool for upcoming cosmological surveys such as LSST and Euclid.

cluster counts↗
DOE OSTI2021

Going Forward with the Nancy Grace Roman Space Telescope Transient Survey: Validation of Precision Forward-modeling Photometry for Undersampled Imaging

The Nancy Grace Roman Space Telescope (Roman) is an observatory for both wide-field observations and coronagraphy that is scheduled for launch in the mid-2020s. Part of the planned survey is a deep, cadenced field or fields that enable cosmological measurements with type Ia supernovae (SNe Ia). With a pixel scale of 0$_.^"$11, the Wide Field Instrument will be undersampled, presenting a difficulty for precisely subtracting the galaxy light underneath the SNe. We use simulated data to validate the ability of a forward-model code (such codes are frequently also called “scene-modeling” codes) to perform precision supernova photometry for the Roman SN survey. Our simulation includes over 760,000 image cutouts around SNe Ia or host galaxies (~10% of a full-scale survey). To have a realistic 2D distribution of underlying galaxy light, we use the VELA simulated high-resolution images of galaxies. We run each set of cutouts through our forward-modeling code which automatically measures time-dependent SN fluxes. Given our assumed inputs of a perfect model of the instrument point-spread functions and calibration, we find biases at the millimagnitude level from this method in four red filters (Y106, J129, H158, and F184), easily meeting the 0.5% Roman inter-filter calibration requirement for a cutting-edge measurement of cosmological parameters using SNe Ia. Simulated data in the bluer Z087 filter shows larger ~ 2–3 mmg biases, also meeting this requirement, but with more room for improvement. Our forward-model code has been released on Zenodo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

TDC with uncontrolled delay lines: calibration approaches and precision improvement methods

The time-to-digital-converter (TDC) using uncontrolled delay lines has a simple structure and finer measurement precision since the delay cells are pure digital gates that operate at maximum speed. For every incoming hit, two “snapshots” of the delay line are taken by the register array with two strobes separated with a known time interval. With two measurements, propagation delays of each cell in the delay line can be calibrated for the operating temperature and voltage. The two measurements can also be averaged to improve the TDC measurement precision. We will discuss various calibration approaches and present test results in this work.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Data-driven precision determination of the material budget in ALICE

The knowledge of the material budget with a high precision is fundamental for measurements of direct photon production using the photon conversion method due to its direct impact on the total systematic uncertainty. Moreover, it influences many aspects of the charged-particle reconstruction performance. In this article, two procedures to determine data-driven corrections to the material-budget description in ALICE simulation software are developed. One is based on the precise knowledge of the gas composition in the Time Projection Chamber. The other is based on the robustness of the ratio between the produced number of photons and charged particles, to a large extent due to the approximate isospin symmetry in the number of produced neutral and charged pions. Both methods are applied to ALICE data allowing for a reduction of the overall material budget systematic uncertainty from 4.5% down to 2.5%. Using these methods, a locally correct material budget is also achieved. The two proposed methods are generic and can be applied to any experiment in a similar fashion.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

New candidates for regulated gene integrity revealed through precise mapping of integrative genetic elements

Abstract Integrative genetic elements (IGEs) are mobile multigene DNA units that integrate into and excise from host bacterial genomes. Each IGE usually targets a specific site within a conserved host gene, integrating in a manner that preserves target gene function. However, a small number of bacterial genes are known to be inactivated upon IGE integration and reactivated upon excision, regulating phenotypes of virulence, mutation rate, and terminal differentiation in multicellular bacteria. The list of regulated gene integrity (RGI) cases has been slow-growing because IGEs have been challenging to precisely and comprehensively locate in genomes. We present software (TIGER) that maps IGEs with unprecedented precision and without attB site bias. TIGER uses a comparative genomic, ping-pong BLAST approach, based on the principle that the IGE integration module (i.e. its int-attP region) is cohesive. The resultant IGEs from 2168 genomes, along with integrase phylogenetic analysis and gene inactivation tests, revealed 19 new cases of genes whose integrity is regulated by IGEs (including dut, eccCa1, gntT, hrpB, merA, ompN, prkA, tqsA, traG, yifB, yfaT and ynfE), as well as recovering previously known cases (in sigK, spsM, comK, mlrA and hlb genes). It also recovered known clades of site-promiscuous integrases and identified possible new ones.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Precise mapping of new group I introns in tRNA genes

Bacterial tRNA have been found interrupted at various positions in the anticodon loop by group I introns, in four types. The primary bioinformatic tool for group I intron discovery is a covariance model that can identify conserved features in the catalytic core and can sometimes identify the typical uridine residue at the -1 position, preceding the 5-prime splice site, but cannot identify the typical guanidine residue at the omega position, preceding the 3-prime splice site, to achieve precise mapping. One approach to complete the automation of group I intron mapping is to focus instead on the exons, which is enabled by the regularity of tRNAs. We develop a software module, within a larger package (tFind) aimed at mapping bacterial tRNA and tmRNA genes precisely, that expands this list of four known classes of intron-interrupted tRNAs to 21 cases. A new covariance model for these introns is presented. The wobble base pair formed by the -1 uridine is considered a determinant of the 5-prime splice site, yet one reasonably large new type bears a cytidine nucleotide at that position.

Williams, Kelly P.↗
DOE OSTI2025

Precision Measurement of Net-Proton-Number Fluctuations in Au + Au Collisions at RHIC

We report precision measurements on cumulants (𝐶 𝑛 ) and factorial cumulants (𝜅 𝑛 ) of (net) proton number distributions up to fourth order in Au + Au collisions over center-of-mass energies $\sqrt{s_{NN}}$ = 7.7–27 GeV from phase II of the Beam Energy Scan program at RHIC. (Anti)protons are selected at midrapidity (|𝑦| < 0.5) within a transverse momentum range of 0.4 < 𝑝 𝑇 < 2.0 GeV/𝑐. Relative to various noncritical-point model calculations and peripheral collision 70%–80% data, the net proton 𝐶 4 /𝐶 2 measurement in 0%–5% collisions shows a minimum around 19.6 GeV for significance of deviation at ∼2–5⁢𝜎. A minimum in 𝐶 4 /𝐶 2 with respect to a noncritical baseline is expected to be a characteristic feature of the signature associated with a critical point in the QCD phase diagram. In addition, deviations from noncritical baselines around the same collision energy region are also seen in proton factorial cumulant ratios, especially in 𝜅 2 /𝜅 1 and 𝜅 3 /𝜅 1 . As a result, dynamical model calculations including a critical point are called for in order to understand these precision measurements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Precise β branching-ratio measurement for the 0 + → 0 + superallowed decay of 34 Ar

We have measured the branching ratio for the superallowed 0 + → 0 + β transition from 34 Ar to be 0.9448(8), and determined its ft value to be 3058.1(28) s, a result with ±0.09% precision, which is a factor of three improvement over the previous result based on current world data. The ft-value ratio for the mirror pair of superallowed transitions 34 Ar → 34 Cl and 34 Cl → 34 S, becomes the most precise yet measured and, in a sensitive test of the method used to calculate the isospin-symmetry-breaking correction, δ C , it agrees well with the ratio as calculated with Woods-Saxon radial wave functions. This confirms the method used in the most recent survey of superallowed decays to extract V ud , the up-down quark-mixing element of the Cabibbo-Kobayashi-Maskawa matrix. Additionally, our branching-ratio results for the four observed Gamow-Teller branches to 1 + states in 34 Cl are shown to agree well with shell-model calculations based on the same effective interactions that were used in the determination of δ C .

39 ≤ A ≤ 58↗
DOE OSTI2020

High-precision mass measurements of the isomeric and ground states of 44 V: Improving constraints on the isobaric multiplet mass equation parameters of the A=44, 0 + quintet

Background: The quadratic isobaric multiplet mass equation (IMME) has been very successful at predicting the masses of isobaric analog states in the same multiplet, while its coefficients are known to follow specific trends as functions of mass number. The Atomic Mass Evaluation 2016 [Chin. Phys. C 41, 030003 (2017)] 44 V mass value results in an anomalous negative c coefficient for the IMME quadratic term; a consequence of large uncertainty and an unresolved isomeric state. The b and c coefficients can provide useful constraints for construction of the isospin-nonconserving Hamiltonians for the pf shell. In addition, the excitation energy of the 0 + , T = 2 level in 44 V is currently unknown. This state can be used to constrain the mass of the more exotic 44 Cr. Purpose: The aim of the experimental campaign was to perform high-precision mass measurements to resolve the difference between 44 V isomeric and ground states, to test the IMME using the new ground state mass value and to provide necessary ingredients for the future identification of the 0 + , T = 2 state in 44 V. Method: High-precision Penning trap mass spectrometry was performed at LEBIT, located at the National Superconducting Cyclotron Laboratory, to measure the cyclotron frequency ratios of [ 44g,m VO] + versus [ 32 SCO] + , a well-known reference mass, to extract both the isomeric and ground state masses of 44 V. Results: The mass excess of the ground and isomeric states in 44 V were measured to be -23 804.9(80) keV/c 2 and -23 537.0(55) keV/c 2 , respectively. This yielded a new proton separation energy of S p = 1 773(10) keV. Conclusion: The new values of the ground state and isomeric state masses of 44 V have been used to deduce the IMME b and c coefficients of the lowest 2 + and 6 + triplets in A = 44. The 2 + c coefficient is now verified with the IMME trend for lowest multiplets and is in good agreement with the shell-model predictions using charge-dependent Hamiltonians. The mirror energy differences were determined between 44 V and 44 Sc, in line with isospin-symmetry for this multiplet. Finally, the new value of the proton separation energy determined, to an uncertainty of 10 keV, will be important for the determination of the 0 + , T = 2 state in 44 V and, consequently, for prediction of the mass excess of 44 Cr.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Mapping the N = 40 island of inversion: Precision mass measurements of neutron-rich Fe isotopes

Nuclear properties across the chart of nuclides are key to improving and validating our understanding of the strong interaction in nuclear physics. Here we present high-precision mass measurements of neutron-rich Fe isotopes performed at the TITAN facility. The multiple-reflection time-of-flight mass spectrometer (MR-ToF-MS), achieving a resolving power greater than 600000 for the first time, enabled the measurement of 63–70 Fe, including first-time high-precision direct measurements (δm/m ≈ 10 -7 ) of 68–70 Fe, as well as the discovery of a long-lived isomeric state in 69 Fe. These measurements are accompanied by both mean-field and ab initio calculations using the most recent realizations which enable theoretical assignment of the spin-parities of the 69 Fe ground and isomeric states. Together with mean-field calculations of quadrupole deformation parameters for the Fe isotope chain, these results benchmark a maximum of deformation in the N = 40 island of inversion in Fe and shed light on trends in level densities indicated in the newly refined mass surface.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Investigating nuclear structure near N=32 and N=34: Precision mass measurements of neutron-rich Ca, Ti, and V isotopes

Nuclear mass measurements of isotopes are key to improving our understanding of nuclear structure across the chart of nuclides, in particular, for the determination of the appearance or disappearance of nuclear shell closures. Here, we present high-precision mass measurements of neutron-rich Ca, Ti, and V isotopes performed at TRIUMF's Ion Trap for Atomic and Nuclear science (TITAN) and the Low Energy Beam and Ion Trap (LEBIT) facilities. These measurements were made using the TITAN multiple-reflection time-of-flight mass spectrometer (MR-ToF-MS) and the LEBIT 9.4T Penning trap mass spectrometer. In total, 13 masses were measured, 8 of which represent increases in precision over previous measurements. These measurements refine trends in the mass surface around N=32 and N=34, and support the disappearance of the N=32 shell closure with increasing proton number. Additionally, our data do not support the presence of a shell closure at N=34.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Precision pulse shape simulation for proton detection at the Nab experiment

The Nab experiment at Oak Ridge National Laboratory, USA, aims to measure the beta-antineutrino angular correlation following neutron β decay to an anticipated precision of approximately 0.1%. The proton momentum is reconstructed through proton time-of-flight measurements, and potential systematic biases in the timing reconstruction due to detector effects must be controlled at the nanosecond level. In conclusion, we present a thorough and detailed semiconductor and quasiparticle transport simulation effort to provide precise pulse shapes, and report on relevant systematic effects and potential measurement schemes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Precise measurements of the γ -ray intensities following the β decay of Ce 144 and Nd 147

For many fission products, the γ rays emitted following β decay provide an easily detectable signature that can be used to identify their quantities and distributions in a sample. As a result, γ-ray spectroscopy is often exploited to study fission-product yields, provided sufficiently accurate information on the γ-ray intensities is available. Further, in many cases, the uncertainties in the existing nuclear data are large enough that they compromise the precision achievable for modern experiments and applications. In this paper, we present high-precision results for the absolute γ-ray emission intensities for the most intense transitions in the β decays of 144 Ce and 147 Nd. We measured these intensities to ≲1% accuracy by producing radiopure samples with fission-product beams at CARIBU and detecting the emitted radiation with a 4⁢πβ counter and a meticulously efficiency-calibrated high purity germanium detector at Texas A&M University.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

High precision measurements of α 𝑠 at the future EIC

Here, we present a projection study for the first moments of the inclusive spin structure function ∫𝑔 1 ⁡(𝑥,𝑄 2 )𝑑𝑥 for the proton and neutron from simulated doubly-polarized $\overrightarrow{e}$ $⁢\overrightarrow{p}$ and $\overrightarrow{e}$ − $\overrightarrow{^{3}He}$ collision data expected from the Electron Ion Collider. For detection and extraction of the neutron spin asymmetries from $\overrightarrow{e}$ − $\overrightarrow{^{3}He}$ collisions, we used the double-tagging method which significantly reduces the uncertainty over the traditional inclusive method. Using the Bjorken Sum Rule, the projected results allow us to determine that the QCD coupling at the 𝑍-pole 𝛼 𝑠 ⁡(𝑀$^2_{Z^0}$) can be measured with a relative precision of 1.3%. This underscores the significance of the EIC for achieving precision determinations of 𝛼 𝑠 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Precise interpretations of traditional fine-tuning measures

We uncover two precise interpretations of traditional electroweak fine-tuning (FT) measures that were historically missed. (i) a statistical interpretation : the traditional FT measure shows the change in plausibility of a model in which a parameter was exchanged for the 𝑍 boson mass relative to an untuned model in light of the 𝑍 boson mass measurement. (ii) an information-theoretic interpretation : the traditional FT measure shows the exponential of the extra information, measured in nats, relative to an untuned model that you must supply about a parameter in order to fit the 𝑍 mass. We derive the mathematical results underlying these interpretations, and explain them using examples from weak scale supersymmetry. These new interpretations allow us to rigorously define FT in particle physics and beyond, shed fresh light on the status of extensions to the Standard Model and, lastly, allow us to precisely reinterpret historical and recent studies using traditional FT measures.

electroweak symmetry breaking↗