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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 1,243 records · Page 69

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Bootstrap embedding for interacting electrons in phonon coherent-state mean field

Here, we develop a Fermi–Bose bootstrap embedding framework for the ground state of interacting electrons coupled to a phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent coherent-state mean-field treatment for phonons. This method models the interacting electron–phonon problem as a system of correlated electrons traveling in a self-consistently specified potential landscape, allowing for efficient treatment of large lattice systems. Convergence of the methods for fragment size and total system size is demonstrated for the one-dimensional Hubbard–Holstein model for up to 350 sites. Finite-size scaling is performed to extrapolate to the infinite system size. Benchmarking against the density matrix renormalization group for a small 8-site system at half- and quarter-filling shows an orders-of-magnitude runtime advantage. The comparison further reveals that the method performs best in regimes dominated by localization, such as the Mott insulating phase and the strong-coupling tiny polaron regime, where the local embedding ansatz is still valid. However, due to the mean-field treatment for phonons, we find limitations of our methods in the weakly coupled delocalized region and at the Peierls transition, where quantum phonon fluctuations and long-range kinetic correlations become substantial.

Islam, Shariful [North Carolina State University, ↗

DOE OSTI2020

A model for discrete fracture-clay rock interaction incorporating electrostatic effects on transport

Abstract A model based on the code CrunchClay is presented for a fracture-clay matrix system that takes electrostatic effects on transport into account. The electrostatic effects on transport include those associated with the development of a diffusion potential as captured by the Nernst-Planck equation, and the formation of a diffuse layer bordering negatively charged clay particles within which partial anion exclusion occurs. The model is based on a dual continuum formulation that accounts for diffuse layer and bulk water pore space, providing a more flexible framework than is found in the classical mean electrostatic potential models. The diffuse layer model is obtained by volume averaging ion concentrations in the Poisson-Boltzmann equation, but also includes the treatment of longitudinal transport within this continuum. The calculation of transport within the bulk and diffuse layer porosity is based on a new formulation for the Nernst-Planck equation that considers averaging of diffusion coefficients and accumulation factors at grid cell interfaces. Equations for function residuals and the associated Jacobian matrix are presented such that the system of nonlinear differential-algebraic equations can be solved with Newton’s method. As an example, we consider a 2D system with a single discrete fracture within which flow and advective transport occurs that is coupled to diffusion in the clay-rich matrix. The simulation results demonstrate the lack of retardation for anions (e.g., 36 Cl − ) of the contaminant plume within the fracture flow system because they are largely excluded from the charged clay rock, while the migration of cations (e.g., 90 Sr ++ ) is more strongly attenuated. The diffusive loss of divalent cations in particular from the fracture is accentuated by their accumulation in the diffuse layer within the clay-rich matrix.

58 GEOSCIENCES↗

NASA NTRS1977

Modeling the complete Otto cycle: Preliminary version

A description is given of the equations and the computer program being developed to model the complete Otto cycle. The program incorporates such important features as: (1) heat transfer, (2) finite combustion rates, (3) complete chemical kinetics in the burned gas, (4) exhaust gas recirculation, and (5) manifold vacuum or supercharging. Changes in thermodynamic, kinetic and transport data as well as model parameters can be made without reprogramming. Preliminary calculations indicate that: (1) chemistry and heat transfer significantly affect composition and performance, (2) there seems to be a strong interaction among model parameters, and (3) a number of cycles must be calculated in order to obtain steady-state conditions.

Zeleznik, F. J.↗

NASA NTRS1977

Modeling the complete Otto cycle - Preliminary version

Zeleznik, F. J.↗

NASA NTRS2000

Complicated Geometry

Using NASA SBIR funding, CFD Research Corporation has developed CFD-GEOM, an extension of traditional computer-aided drawing (CAD) software. CFD-GEOM can provide modeling and interactivity of computational fluid dynamics (CFD) latest field, mesh-generation and allows for quick and easy updating of a grid in response to changes in the CAD model.

Source record↗

NASA NTRS2018

GEOS S2S-2_1 File Specification: GMAO Seasonal and Sub-Seasonal Forecast Output

The NASA GMAO seasonal (9 months) and subseasonal (45 days) forecasts are produced with the Goddard Earth Observing System (GEOS) Atmosphere-Ocean General Circulation Model and Data Assimilation System Version S2S-2_1. The new system replaces version S2S-1.0 described in Borovikov et al (2017), and includes upgrades to many components of the system. The atmospheric model includes an upgrade from a pre-MERRA-2 version running on a latitude-longitude grid at approx. 1 degree resolution to a current version running on a cubed sphere grid at approximately 1/2 degree resolution. The important developments are related to the dynamical core (Putman et al., 2011), the moist physics (''two-moment microphysics'' of Barahona et al., 2014) and the cryosphere (Cullather et al., 2014). As in the previous GMAO S2S system, the land model is that of Koster et al (2000). GMAO S2S-2_1 now includes the Goddard Chemistry Aerosol Radiation and Transport (GOCART, Colarco et al., 2010) single moment interactive aerosol model that includes predictive aerosols including dust, sea salt and several species of carbon and sulfate. The previous version of GMAO S2S specified aerosol amounts from climatology, which were used to inform the atmospheric radiation only. The ocean model includes an upgrade from MOM4 to MOM5 (Griffies 2012), and continues to be run on the tripolar grid at approximately 1/2 degree resolution in the tropics with 40 vertical levels. As in S2S-1.0, the sea ice model is from the Los Alamos Sea Ice model (CICE4, Hunke and Lipscomb 2010). The Ocean Data Assimilation System (ODAS) has been upgraded from the one described in Borovikov et al., 2017 to one that uses a modified version of the Penny, 2014 Local Ensemble Transform Kalman Filter (LETKF), and now assimilates along-track altimetry. The ODAS also does a nudging to MERRA-2 SST and sea ice boundary conditions. The atmospheric data assimilation fields used to constrain the atmosphere in the ODAS have been upgraded from MERRA to a MERRA-2 like system. The system is initialized using a MERRA-2-like atmospheric reanalysis (Gelaro et al. 2017) and the GMAO S2S-2_1 ocean analysis. Additional ensemble members for forecasts are produced with initial states at 5-day intervals, with additional members based on perturbations of the atmospheric and ocean states. Both subseasonal and seasonal forecasts are submitted to the National MultiModel Ensemble (NMME) project, and are part of the US/Canada multimodel seasonal forecasts (http://www.cpc.ncep.noaa.gov/products/NMME/). A large suite of retrospective forecasts (''hindcasts'') have been completed, and contribute to the calculation of the model's baseline climatology and drift, anomalies from which are the basis of the seasonal forecasts.

Seasonal Forecast↗

DOE OSTI2020

Laser propagation in a subcritical foam: Subgrid model

Here, we present a subgrid model for laser propagation in a subcritical foam. Our model describes the expansion of laser-irradiated foam elements that are below the resolution of the simulation grid and predicts the plasma conditions that result from burning down the foam. Our model can be included as a module within a larger multiphysics code, and we have implemented it within the code pF3D, which is used for simulating a laser-plasma interaction. The model predicts a reduced propagation velocity for a laser through a subcritical foam compared to simulating that foam as a homogeneous gas. This is attributed to the laser energy that goes into burning down the foam microstructure. We compare our model against experimental data by simulating a 2 mg/cc SiO 2 foam shot performed at the Janus laser facility at the Lawrence Livermore National Laboratory. pF3D simulations with the foam model predict hot ion temperatures. This leads to a reduction in the level of stimulated Brillouin scattering (SBS), bringing the simulated level of SBS into agreement with the data. Intensity fluctuations at the foam front due to laser speckles and refraction result in ion temperature fluctuations when the foam burns down. These drive long-lived electron density fluctuations on scales that are large compared to the pore size.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Modeling laser-driven ion acceleration with deep learning

Developments in machine learning promise to ameliorate some of the challenges of modeling complex physical systems through neural-network-based surrogate models. High-intensity, short-pulse lasers can be used to accelerate ions to mega-electronvolt energies, but to model such interactions requires computationally expensive techniques such as particle-in-cell simulations. Multilayer neural networks allow one to take a relatively sparse ensemble of simulations and generate a surrogate model that can be used to rapidly search the parameter space of interest. In this study, we created an ensemble of over 1,000 simulations modeling laser-driven ion acceleration and developed a surrogate to study the resulting parameter space. A neural-network-based approach allows for rapid feature discovery not possible for traditional parameter scans given the computational cost. A notable observation made during this study was the dependence of ion energy on the pre-plasma gradient length scale. While this methodology harbors great promise for ion acceleration, it has ready application to all topics in which large-scale parameter scans are restricted by significant computational cost or relatively large, but sparse, domains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Fluid Dynamics of Axial Turbomachinery: Blade- and Stage-Level Simulations and Models

The current generation of axial turbomachines is the culmination of decades of experience, and detailed understanding of the underlying flow physics has been a key factor for achieving high efficiency and reliability. Driven by advances in numerical methods and relentless growth in computing power, computational fluid dynamics has increasingly provided insights into the rich fluid dynamics involved and how it relates to loss generation. This article presents some of the complex flow phenomena occurring in bladed components of gas turbines and illustrates how simulations have contributed to their understanding and the challenges they pose for modeling. The interaction of key aerodynamic features with deterministic unsteadiness, caused by multiple blade rows, and stochastic unsteadiness, i.e., turbulence, is discussed. High-fidelity simulations of increasingly realistic configurations and models improved with help of machine learning promise to further grow turbomachinery performance and reliability and, thus, help fluid mechanics research have a greater industrial impact.

Mechanics↗

NASA NTRS2011

Simulating Visual Attention Allocation of Pilots in an Advanced Cockpit Environment

This paper describes the results of experiments conducted with human line pilots and a cognitive pilot model during interaction with a new 40 Flight Management System (FMS). The aim of these experiments was to gather human pilot behavior data in order to calibrate the behavior of the model. Human behavior is mainly triggered by visual perception. Thus, the main aspect was to setup a profile of human pilots' visual attention allocation in a cockpit environment containing the new FMS. We first performed statistical analyses of eye tracker data and then compared our results to common results of familiar analyses in standard cockpit environments. The comparison has shown a significant influence of the new system on the visual performance of human pilots. Further on, analyses of the pilot models' visual performance have been performed. A comparison to human pilots' visual performance revealed important improvement potentials.

Frische, F.↗

DOE OSTI2024

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers

The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate to describe the electric response properties of matter as well as long-range interactions in molecules and materials. Most commonly, QDOs are coupled within the dipole approximation so that the Hamiltonian can be exactly diagonalized, which forms the basis for the many-body dispersion method [Phys. Rev. Lett. 108, 236402 (2012)]. The dipole coupling is efficient and allows us to study non-covalent many-body effects in systems with thousands of atoms. However, there are two limitations: (i) the need to regularize the interaction at short distances with empirical damping functions and (ii) the lack of multipolar effects in the coupling potential. In this work, we convincingly address both limitations of the dipole-coupled QDO model by presenting a numerically exact solution of the Coulomb-coupled QDO model by means of quantum Monte Carlo methods. We calculate the potential-energy surfaces of homogeneous QDO dimers, analyzing their properties as a function of the three tunable parameters: frequency, reduced mass, and charge. We study the coupled-QDO model behavior at short distances and show how to parameterize this model to enable an effective description of chemical bonds, such as the covalent bond in the H2 molecule.

Chemistry↗

NASA NTRS2024

Future CH4 Budgets as Modelled By A Fully Coupled Earth System Model Using Prescribed GHG Concentrations vs. Interactive CH4 Sources and Sinks

We have used the NASA Goddard Institute for Space Studies (GISS) Earth system model GISS-E2.1 to study the future budgets and trends of global and regional CH4 under different emission scenarios. GISS-E2.1 is one of the few ESMs that can be driven by anthropogenic CH4 emissions, as well as interactive natural sources such as wetlands, and can simulate the tropospheric CH4 chemistry. In frame of the recent short-lived climate forcers (SLCFs) assessment by the Arctic Monitoring and Assessment Programme (AMAP), we used the GISS-E2.1 model with prescribed long-lived greenhouse gas (GHG) concentrations. In the present study, we have supplemented these simulations using the interactive CH4 sources and sinks in order to quantify the model performance and the sensitivity to CH4 sources and sinks. We have used the Current Legislation (CLE) and the Maximum Feasible Reduction (MFR) emission scenarios from the Eclipse V6b emission database to simulate the future chemical composition and climate impacts from 2015 to 2050. We have also simulated 1995-2014 in order to evaluate the model performance following the AMAP-SLCF protocol. The prescribed GHG version underestimates the Global Atmospheric Watch (GAW) surface CH4 observations during the period between 1995 and 2023 by 1% [-8.4%-2.0%], with a correlation (r) of 0.71 [-0.41 0.99]. The largest underestimations are over the continental emission regions such as North America, Europe, and Asia, while biases are smallest over oceans. On the other hand, the simulation with interactive sources and sinks underestimates the GAW observations more than the prescribed simulation, by 18.5% [-25% -10.4%], with a lower r of 0.36 [-0.82 0.93]. Opposite to the prescribed simulation, the biases are largest over oceans and smaller over the continents, however they are still larger over land than the prescribed simulation. The interactive simulation, with large sources virtually over land and strong sink over oceans, has a land/ocean ratio larger than 1 while the prescribed simulation has this ratio equal to 1 as it distributes the global prescribed CH4 concentration equally in longitude over a given latitude. This clearly shows that the interactive sources and sinks should be represented in models in order to realistically simulate the chemical composition and the oxidative capacity of the atmosphere. As expected, the MFR scenario simulates lower global surface CH4 concentrations and burdens compared to the CLE scenario, however in both cases, global surface CH4 and burden continue to increase through 2050 compared to present day. In the CLE scenario, increases are largest over the equatorial belt, in particular over India and East China, while the MFR scenario shows increases over the whole Southern Hemisphere, however much smaller compared to CLE. Finally, the interactive simulation shows that the chemical CH4 sink increases in the CLE scenario, while it slightly decreases in the MFR, leading to a larger CH4 lifetime in the MFR scenario compared to in the CLE scenario.

CH4↗

DOE OSTI2022

Nucleon-pair truncation of the shell model for medium-heavy nuclei

Background: Establishing computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell model (SM), but the exponential growth of the basis means one needs an efficient truncation scheme, ideally one that includes both deformation and pairing correlations. Purpose: Here, we propose an efficient truncation scheme of the SM: starting from a pair condensate variationally defined by Hartree-Fock single-particle states and the particle-number conserved Bardeen-Cooper-Schrieffer (NBCS) approximation, we carry out projection of states with good angular momentum. Methods: After generating Hartree-Fock single-particle states with Kramers degeneracy in a SM space, we optimize the pair amplitudes in the NBCS by minimizing the energy, and then use linear algebra projection (LAP) of states with good angular momentum. Both NBCS and LAP are computationally fast. Results: Our calculations yield good agreement with full configuration-interaction SM calculations for low-lying states of transitional and rotational nuclei with axially symmetric and triaxial deformation in medium- and heavy-mass regions: 44,46,48 Ti, 48,50 Cr, 52 Fe, 60,62,64 Zn, 66,68 Ge, 68 Se, and 108,110 Xe. We predict low-lying states of 112–114 Ba and 116–120 Ce, nuclei difficult to reach by large-scale SM calculations. Conclusions: Both pair correlation and the configuration mixing between different intrinsic states play a key role in reproducing collectivity and shape coexistence, demonstrating the utility of this truncation scheme of the SM to study transitional and deformed nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1983

Two-dimensional Finite Element Modeling for Modeling Tectonic Stress and Strain

Techniques of finite element analysis in two dimensional plane strain were applied to problems of geophysics and tectonics. More specifically, the flexibility of the finite element method was employed to address problems involving geological complexity and fault interactions. The modeling of effective anisotropy in material elastic properties proved useful in describing the deformation of faulted crustal blocks. The applications of this modeling work to problems of actual tectonics in southern California was explored. Preliminary models show encouraging agreement with measured tectonic strain in this region, and modeling work was done to gain an understanding of the stress state in a locked fault region with future seismic potential.

Lyzenga, G. A.↗

DOE OSTI2022

Distributed model predictive control for coordinated, grid-interactive buildings

Continued focus on reducing carbon emissions and improving energy efficiency requires buildings to become grid-interactive and not just behave as static consumers. A distributed model predictive control (DMPC) algorithm known as Limited-Communication (LC) DMPC is modified to enable grid-interactive buildings. A grid-aggregator subsystem is added that allows for a bulk grid power reference signal to be followed while the individual building subsystems also achieve their local comfort objectives. The LC-DMPC algorithm is applied for the first time to systems with multiple buildings. Adequate power tracking is shown for different simulation scenarios involving heterogeneous buildings, and next steps are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Comparative determinant quantum Monte Carlo study of the acoustic and optical variants of the Su-Schrieffer-Heeger model

We compare the acoustic Su–Schrieffer–Heeger (SSH) model with two of its optical variants where the phonons are defined on either on the sites or bonds of the system. First, we discuss how to make fair comparisons between these models in any dimension by ensuring their dimensionless coupling λ and relevant phonon energies are the same. We then use determinant quantum Monte Carlo to perform nonperturbative and sign-problem-free simulations of all three models on one-dimensional chains at and away from half-filling. By comparing the results obtained from each model, we demonstrate that the optical and acoustic models produce near identical results within error bars for suitably chosen phonon energies and λ at half-filling. In contrast, the bond model has quantitatively different behavior due to its coupling to the q = 0 phonon mode. These differences also manifest in the total length of the chain, which shrinks for the bond model but not for the acoustic and optical models when λ ≠ 0. Furthermore, our results have important implications for quantum Monte Carlo modeling of SSH-like interactions, where these models are sometimes regarded as being interchangeable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Operational Simulation of Multi-Functional Charging Station for Sustainable Transportation

As transportation systems move toward electrification and decarbonization, multifunctional charging stations (MFCS) are emerging as key infrastructure for electric vehicles (EVs) and hydrogen fuel cell vehicles (HFCVs). This paper presents a simulation model of an MFCS that integrates solar photovoltaic (PV), wind power, battery storage, hydrogen (\mathrm{H}_{2}) production, dual-pressure \mathrm{H}_{2} storage, fuel cells, and dynamic grid interactions. The model simulates daily operations using 5 -minute resolution data to capture realtime variability in renewable energy (RE), demand, and electricity prices. A flexible dispatch algorithm dynamically allocates energy for EV charging, \mathrm{H}_{2} production, storage, and grid transactions while respecting system constraints. Results show that the MFCS effectively prioritizes RE usage, minimizes waste, meets diverse energy demands, and achieves net operational profit. The model serves as a valuable decision-support tool for designing and optimizing integrated clean energy hubs for zero-emission transportation.

Gbadegoye, Jeremiah [University of Tennessee, Knox↗

DOE OSTI2025

G2PDeep-v2: A Web-Based Deep-Learning Framework for Phenotype Prediction and Biomarker Discovery for All Organisms Using Multi-Omics Data

Multi-omics data offers rich insights into complex traits across organisms, yet integrating and analyzing these datasets for phenotype prediction and marker discovery remains challenging. Researchers need accessible tools that combine deep learning, hyperparameter optimization, visualization, and downstream analysis in a unified web platform. To address this, we developed G2PDeep-v2, a web-based platform powered by deep learning for phenotype prediction and marker discovery from multi-omics data across a wide range of organisms, including humans and plants. The server provides multiple services for researchers to create deep-learning models through an interactive interface and train these models using an automated hyperparameter tuning algorithm on high-performance computing resources. Users can visualize the results of phenotype and markers predictions and perform Gene Set Enrichment Analysis for the significant markers to provide insights into the molecular mechanisms underlying complex diseases, conditions and other biological phenotypes being studied.

59 BASIC BIOLOGICAL SCIENCES↗