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At least 343 records · Page 19

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DOE OSTI2025

Ab initio quantum many-body description of superconducting trends in the cuprates

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Atomic-scale visualization of a cascade of magnetic orders in the layered antiferromagnet GdTe3

Abstract GdTe 3 is a layered antiferromagnet which has attracted attention due to its exceptionally high mobility, distinctive unidirectional incommensurate charge density wave (CDW), superconductivity under pressure, and a cascade of magnetic transitions between 7 and 12 K, with as yet unknown order parameters. Here, we use spin-polarized scanning tunneling microscopy to directly image the charge and magnetic orders in GdTe 3 . Below 7 K, we find a striped antiferromagnetic phase with twice the periodicity of the Gd lattice and perpendicular to the CDW. As we heat the sample, we discover a spin density wave with the same periodicity as the CDW between 7 and 12 K; the viability of this phase is supported by our Landau free energy model. Our work reveals the order parameters of the magnetic phases in GdTe 3 and shows how the interplay between charge and spin can generate a cascade of magnetic orders.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Generalized framework for likelihood-based field-level inference of growth rate from velocity and density fields

Measuring the growth rate of large-scale structures ( f ) as a function of redshift has the potential to break degeneracies between modified gravity and dark energy models, when combined with expansion-rate probes. Direct estimates of peculiar velocities of galaxies have attracted interest as a means of estimating fσ 8 . In particular, field-level methods can be used to fit the field nuisance parameter along with cosmological parameters simultaneously. This article aims to provide the community with a unified framework for the theoretical modeling of the likelihood-based field-level inference by performing fast field covariance calculations for velocity and density fields. Our purpose is to lay the foundations for a nonlinear extension of the likelihood-based method at the field level. We have developed a generalized framework, implemented in the dedicated software flip to perform a likelihood-based inference of fσ 8 . We derived a new field covariance model, which includes wide-angle corrections. We also included the models previously described in the literature inside our framework. We compared their performance against ours, and we validated our model by comparing it with the two-point statistics of a recent N-body simulation. The tests we performed have allowed us to validate our software and determine the appropriate wavenumber range to integrate our covariance model and its validity in terms of separation. Our framework allows for a wider wavenumber coverage to be used in our calculations than in previous works, which is particularly interesting for nonlinear model extensions. Finally, our generalized framework allows us to efficiently perform a survey geometry-dependent Fisher forecast of the fσ 8 parameter. We show that the Fisher forecast method we developed gives an error bar that is 30% closer to a full likelihood-based estimation than a standard volume Fisher forecast.

Ravoux, Corentin↗

DOE OSTI2024

Scale translation yields insights into gas adsorption under nanoconfinement

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. Furthermore, the results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Generating mock galaxy catalogues for flux-limited samples like the DESI Bright Galaxy Survey

ABSTRACT Accurate mock galaxy catalogues are crucial to validate analysis pipelines used to constrain dark energy models. We present a fast HOD-fitting method which we apply to the AbacusSummit simulations to create a set of mock catalogues for the DESI Bright Galaxy Survey, which contain r-band magnitudes and $(g-r)$ colours. The halo tabulation method fits HODs for different absolute magnitude threshold samples simultaneously, preventing unphysical HOD crossing between samples. We validate the HOD fitting procedure by fitting to real-space clustering measurements and galaxy number densities from the MXXL BGS mock, which was tuned to the SDSS and GAMA surveys. The best-fitting clustering measurements and number densities are mostly within the assumed errors, but the clustering for the faint samples is low on large scales. The best-fitting HOD parameters are robust when fitting to simulations with different realizations of the initial conditions. When varying the cosmology, trends are seen as a function of each cosmological parameter. We use the best-fitting HOD parameters to create cubic box and cut sky mocks from the AbacusSummit simulations, in a range of cosmologies. As an illustration, we compare the ${}^{0.1}M_r\lt -20$ sample of galaxies in the mock with BGS measurements from the DESI one-percent survey. We find good agreement in the number densities, and the projected correlation function is reasonable, with differences that can be improved in the future by fitting directly to BGS clustering measurements. The cubic box and cut-sky mocks in different cosmologies are made publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

pnnl/openstudio-building-energy-standard-measures-gem

The OpenStudio Building Energy Standards Measure Repository is a comprehensive collection of innovative OpenStudio measures designed to facilitate energy code analysis. OpenStudio is a cutting-edge platform brings together physics-based building energy modeling (BEM), BEM process automation, and large-scale computing capabilities. Contains OpenStudio Standards Performance Rating Method Measure (IPID 32936) and OpenStudio Measure to Generate IPLV-specific Chiller Performance Curves for Chillers (IPID 32940)

Xu, Weili [PNNL]↗

DOE OSTI2025

Method of Test for Evaluating Building Performance Simulation Software

ANSI/ASHRAE Standard 140 Method of Test for Evaluating Building Performance Simulation Software specifies the method to test the core competency of building performance simulation (BPS) software, a broad class of software which includes building energy modeling (BEM) software. Standard 140 has been widely used by BEM software vendors to help diagnose and compare the results from the program with other modeling programs. The Standard is also referenced by codes, standards, government programs, and other incentive programs as a part of minimum requirements for qualifying BEM software. The explanatory information, summary tables and figures in this 140 User’s Manual (referred to as “this Manual”) are provided to help users in implementing various suites of tests specified in Standard 140-2023 (referred to in this manual as “Standard 140” or “the Standard”).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Energy-Transit Nexus Tools for Bus Fleet Electrification (NEXTBUS)

NEXTBUS is an open-source software project that integrates NLR's bus energy modeling and simulation tools with multi-objective optimization for fleet operations. NLR is collaborating with a transit technology startup, ReVolt, to commercialize these capabilities by deploying NEXTBUS in ReVolt's software platform. The goal is to manage the added complexities of running a heterogeneous fleet, encompassing battery electric and diesel buses, across a large, multi-depot transit network.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Energy Cost Estimate Tool v2.0: Methodology and Usage

Information about home energy costs is essential for appraisers, lenders, and buyers, but reliable data are often unavailable in real estate transactions. To fill this gap, the National Laboratory of the Rockies developed the Energy Cost Estimate (ECE) tool. The tool provides flexible, data-driven estimates of annual household energy use and costs across the contiguous United States, using only a small number of inputs typically found in mortgage appraisals. This report presents the methodology behind version 2.0 of the ECE tool, demonstrates how users can generate estimates through its interface, and discusses its applications and limitations.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Functional characterization of glycosyltransferases in duckweed to enable predictive biology

Glycosyltransferases (GTs) catalyze the formation of glycosidic linkages to produce almost all complex carbohydrates. This project used a multi-disciplinary, high-throughput (HTP) biochemical and computational biology approach focused on duckweed as a model energy crop, to study carbohydrate metabolic processes. To achieve this, developed and carried out out high-throughput (HTP) functional characterization of plant glycosyltransferases (GTs) role of enzymatic microenvironments be assessed through a combined proteomic and computational biology approach, and the combined data was used to populate deep-learning frameworks to predict plant GT function. Functional validation achieved through this research is being used to assign gene function and study plant processes at the systems level to efficiently link the genome sequence with gene function. Together, the combined approaches used within this study provide a foundation for how computational prediction, in combination with high-throughput functional validation, can be used to study plant processes at the systems level and translate knowledge gained to efficiently link genome sequence with gene function in a species agnostic manner.

09 BIOMASS FUELS↗

NASA NTRS1971

Nutational stability of a dual-spin satellite under the influence of applied reaction torques

It is assumed that since the solar paddle attachments to the hub of the spacecraft are not rigidly locked, the effect of the solar panels can be replaced by a constant reaction torque acting on the hub of the spacecraft. This could result in the satellite having an equilibrium motion about an axis displaced from the nominal axis of symmetry. The variational equations of motion are developed about such an equilibrium position using the SAS-A spacecraft as a model. Energy dissipation on the rotor as well as the main body is included. This nonautonomous set of differential equations are linearized and transformed to an autonomous set using the Liapunov reducibility theorem. The stability of the kinematically similar system is examined numerically using representative SAS-A parameters for the case when either pair of solar panels is assumed to be loosely attached. Stability is verified for small system nutation angles (0.1 degree).

Bainum, P. M.↗

NASA NTRS1972

The stable auroral red arc of October 31 - November 1, 1968 and its interaction with the neutral atmosphere

Satellite observations of electron temperature and the topside electron density structure are used to calculate the red arc according to the thermal conduction model. In this model, energy from the magnetosphere flows in the electron gas along geomagnetic field lines into the ionosphere. This energy heats the ambient F-region electrons sufficiently to excite the oxygen atoms to the O I(1D) level by collisional impact giving rise to the 6300 A emission characteristic of the arc. For the 31 October/1 November 1968 red arc, the calculated emission rate, geographical position, and horizontal extent of the red arc are in agreement with the photometric data obtained by airglow observatories. Almost all of the energy conducted into the red arc is ultimately transferred to the neutral gas through elastic and inelastic collisions. This energy drives a large thermal cell and the circulation extends the influence of the arc thousands of kilometers beyond the region of direct heat input. The calculated neutral gas temperature response to electron heating within the arc is small.

Roble, R. G.↗

NASA NTRS1972

Nutational stability of a dual-spin satellite under the influence of applied reaction torques.

The nutational stability of a dual-spin satellite under the influence of an applied reaction torque is analyzed. It is assumed that since the solar paddle attachments to the hub of the spacecraft are not rigidly locked, the effect of the solar panels can be replaced by a constant reaction torque acting on the hub of the spacecraft. This could result in the satellite having an equilibrium motion about an axis displaced from the nominal axis of symmetry. The variational equations of motion are developed about such an equilibrium position using the SAS-A spacecraft as a model. Energy dissipation on the rotor as well as the main body is included. This nonautonomous set of differential equations are linearized and transformed to an autonomous set using the Lyapunov Reducibility Theorem. The stability of the kinematically similar system is examined numerically using representative SAS-A parameters for the case when either pair of solar panels is assumed to be loosely attached. Stability is verified for small system nutation angles (0.1 degree) although the time constant associated with the least damped mode is approximately one order of magnitude larger than that for the SAS-A system without the influence of the reaction torques.

Bainum, P. M.↗

NASA NTRS1972

Prediction of far flow field in trailing vortices.

A finite-difference machine code is brought to bear on the wake-vortex problem in the quasi-cylindrical boundary-layer approximation. A turbulent-energy model containing new features is developed. Parameters of the model are evaluated by comparison of calculated velocities and turbulent intensities with measurements in an axisymmetric wake. Comparisons are made with a previous calculation of the decay of an isolated vortex and with wind tunnel and flight measurements in trailing vortices. A self-similar solution develops at large axial distance that decays with the square root of distance. A slower decay occurs in the preceding transition region.

Baldwin, B. S.↗

NASA NTRS1973

Decay of far flow field in trailing vortices

A finite-difference machine code is brought to bear on the wake-vortex problem in the quasi-cylindrical boundary-layer approxmation. A turbulent-energy model containing new features is developed that accounts for the major effects disclosed by more advanced models in which the parameters are not yet established. Several puzzles are resolved that arose in previous theoretical investigations of wake vortices.

Baldwin, B. S.↗

NASA NTRS1974

Decay of far flow field in trailing vortices

A finite difference machine code is used in the wake vortex problems in the quasi-cylindrical boundary layer approximation. A turbulent energy model containing new features is developed that accounts for the major effects disclosed by more advanced models in which the parameters are not yet established. Several puzzles that arose in previous theoretical investigations of wake vortices are resolved.

Baldwin, B. S.↗

NASA NTRS1975

Theoretical studies of massive stars. I - Evolution of a 15-solar-mass star from the zero-age main sequence to neon ignition

The evolution of a star with mass 15 times that of the sun from the zero-age main sequence to neon ignition has been computed by the Henyey method. The hydrogen-rich envelope and all shell sources were explicitly included in the models. An algorithm has been developed for approximating the results of carbon burning, including the branching ratio for the C-12 + C-12 reaction and taking some secondary reactions into account. Penetration of the convective envelope into the core is found to be unimportant during the stages covered by the models. Energy transfer from the carbon-burning shell to the core by degenerate electron conduction becomes important after the core carbon-burning stage. Neon ignition will occur in a semidegenerate core and will lead to a mild 'flash.' Detailed numerical results are given in an appendix. Continuation of the calculations into later stages and variations with the total mass of the star will be discussed in later papers.

Endal, A. S.↗

NASA NTRS1976

Non-equilibrium radiation from viscous chemically reacting two-phase exhaust plumes

A knowledge of the structure of the rocket exhaust plumes is necessary to solve problems involving plume signatures, base heating, plume/surface interactions, etc. An algorithm is presented which treats the viscous flow of multiphase chemically reacting fluids in a two-dimensional or axisymmetric supersonic flow field. The gas-particle flow solution is fully coupled with the chemical kinetics calculated using an implicit scheme to calculate chemical production rates. Viscous effects include chemical species diffusion with the viscosity coefficient calculated using a two-equation turbulent kinetic energy model.

Penny, M. M.↗