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Results for “green computing”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Theoretical models of single-element LTSA antenna elements

The spectral domain computations for slotline guide wavelength and characteristic impedance provide the basic parameters that are need to calculate the radiation pattern of an Linearly Tapered Slot Antenna (LTSA) by using the half-plane Green's function and a stepped approximation to the LTSA structure. However, the spectral domain computations are somewhat time consuming and not suitable for computer aided design application. Therefore, the results of several computation were fitted by formulas that are readily evaluated on a calculator or computer. Antenna measurements were continued, and an attempt was made to predict the truncation effect by three different methods.

Source record↗
NASA NTRS2001

One-step Tape Casting of Composites via Slurry on Fiber

A process by which metal matrix composites can be made was presented. The process involves putting a powder slurry on fibers to make a precursor green tape. These green tapes are cut, stacked and hot pressed to form the fully dense composite. A computer program was presented which enables complete quantification and control of the process. Once some easily obtained properties of the slurry and its behavior are determined (such as the shrinkage from the wet to green state, and the density of the green tape) modification of the fiber spacing and blade height give the maker precise control of fiber volume fraction, and fiber architecture in the composite. The process was shown to be accurate and flexible through the production of a wide variety of volume fraction fiber composites made from a wide variety of fibers and powders. The most time consuming step of the tape casting process (other than hot pressing) was winding the fiber on the drum. The tape casting techniques developed resulted in high quality metal matrix composites, with ultimate tensile strength in the range of 215 ksi (1477 MPa), a strain at failure of 1.15 percent, and in fatigue at room temperature 0 to 120 ksi, n = 0.3 Hz, a 4-ply Ti-24Al-11Nb/SCS-6, 32 vol% fiber tape cast composite lasted 202,205 cycles with a maximum strain on the 100th cycle of 0.43 percent.

deGroh, Henry C., III↗
NASA NTRS1998

Shielding from Space Radiations

This Final Progress Report for NCC-1-178 presents the details of the engineering development of an analytical/computational solution to the heavy ion transport equation in terms of a multi-layer Green's function formalism as applied to the Small Spacecraft Technology Initiative (SSTI) program. The mathematical developments are recasted into a series of efficient computer codes for space applications. The efficiency of applied algorithms is accomplished by a nonperturbative technique of extending the Green's function over the solution domain. The codes may also be applied to the accelerator boundary conditions to allow code validation in laboratory experiments. Correlations with experiments for the isotopic version of the code with 59 and 80 isotopes present for a two layers target material in water has been verified.

Chang, C. Ken↗
DOE OSTI2026

Quantum solver for single-impurity Anderson models with particle-hole symmetry

Quantum embedding methods, such as dynamical mean-field theory (DMFT), provide a powerful framework for investigating strongly correlated materials. A central computational bottleneck in DMFT is in solving the Anderson impurity model (AIM), whose exact solution is classically intractable for large bath sizes. In this work, we benchmark a quantum-classical hybrid solver tailored for particle-hole symmetric AIMs, using the variational quantum eigensolver to prepare the ground state of the model with shallow quantum circuits. The solver uses shallow quantum ansätze and one set of variational parameters to prepare the ground state and its particle and hole excitations, enabling the construction of the impurity Green’s function through a continued-fraction expansion. We evaluate the performance of this approach across a few bath sizes and interaction strengths under noisy, shot-limited conditions. We compare three optimization routines (COBYLA, Adam, and L-BFGS-B) in terms of convergence and fidelity, assess the benefits of estimating a quantum-computed moment correction to the variational energies, and benchmark the approach by comparing the density of states computed from the impurity Green’s function against that obtained using a classical pipeline. Our results demonstrate the feasibility of Green’s function construction on near-term devices and establish practical benchmarks for quantum impurity solvers embedded within self-consistent DMFT loops.

Karabin, Mariia [ORNL]↗
DOE OSTI2025

Form-factor dependence of neutrino-nucleus cross sections using microscopic methods

To achieve its design goals, the next generation of neutrino-oscillation accelerator experiments requires percent-level predictions of neutrino-nucleus cross sections supplemented by robust estimates of the theoretical uncertainties involved. The latter arise from both approximations in solving the nuclear many-body problem and in the determination of the single- and few-nucleon quantities taken as input by many-body methods. To gauge the sensitivity of realistic nuclear many body methods to these few-nucleon quantities, we compute flux-averaged double-differential cross sections using the Green’s function Monte Carlo and spectral function methods as well as different parameterizations of the nucleon axial form factors based on either deuterium bubble-chamber data or lattice quantum chromodynamics calculations. The cross-section results are compared with available experimental data from the MiniBooNE and T2K collaborations. We also discuss the uncertainties associated with N → Δ transition form factors that enter the two-body current operator. We quantify the relations between neutrino-nucleus cross section and nucleon form factor uncertainties. These relations enable us to determine the form factor precision targets required to achieve a given cross-section precision.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Intrinsic bulk viscosity of the one-component plasma

The intrinsic bulk viscosity of the one-component plasma (OCP) is computed and analyzed using equilibrium molecular dynamics simulations and the Green-Kubo formalism. It is found that bulk viscosity exhibits a maximum at Γ ≈ 1, corresponding to the condition that the average kinetic energy of particles equals the potential energy at the average interparticle spacing. The weakly coupled and strongly coupled limits are analyzed and used to construct a model that captures the full range of coupling strengths simulated: Γ ≈ 10 –2 –10 2 . Simulations are also run of the Yukawa one-component plasma (YOCP) in order to understand the impact of electron screening. It is found that electron screening leads to a smaller bulk viscosity due to a reduction in the excess heat capacity of the system. Bulk viscosity is shown to be at least an order of magnitude smaller than shear viscosity in both the OCP and YOCP. The generalized frequency-dependent bulk viscosity coefficient is also analyzed. This is found to exhibit a peak near twice the plasma frequency in strongly coupled conditions, which is associated with the oscillatory decay observed in the bulk viscosity autocorrelation function. As a result, the generalized shear and bulk viscosity coefficients are found to have a similar magnitude for ω ≳ 2⁢ω p at strongly coupled conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1987

Comparison of North and South American biomes from AVHRR observations

Previous analysis of the North American continent with AVHRR-derived vegetation index measurements showed a strong relation between known patterns of vegetation seasonality, productivity and the spectral vegetation index measurements. This study extends that analysis to South America to evaluate the degree to which these findings extend to tropical regions. The results show that the spectral vegetation index measurements provide a general indicator of vegetation activity across the major biomes of the Western Hemisphere of the earth, including tropical regions. The satellite-observed patterns are strongly related to the known climatology of the continents and may offer a means to improve understanding of global bioclimatology. For example, South America is shown to have a longer growing season with much earlier spring green-up than North America. The time integral of the measurements, computed from 12 composited monthly values, produces a value that is related to published net primary productivity data. However, limited net primary production data does not allow complete evaluation of satellite-observed contrasts between North and South American biomes. These results suggest that satellite-derived spectral vegetation index measurements are of great potential value in improving knowledge of the earth's biosphere.

Goward, Samuel N.↗
NASA NTRS2023

Coronado Ecological Conservation: Assessing Vegetation Change Due to Border Wall Construction and Shifting Social Trails

Species monitoring is essential for mitigating the impacts of plant invasion, such as radical changes in an area’s ecosystem, degraded soil health, increased wildfire severity, landslides, and increased flooding. For this project, NASA DEVELOP partnered with the National Park Service (NPS) to investigate invasive species in disturbed lands: specifically, areas affected by off-trail travel and U.S.-Mexico border construction activities. The team assessed how construction has impacted the distribution of Lehmann’s lovegrass and Russian thistle invasives throughout Coronado National Memorial, AZ from 1986-2022. Using data from Landsat 5 and 8, Sentinel-2, NAIP, and PlanetScope, the team computed NDVI, NDMI, MSAVI2, EVI, and Tasseled Cap Wetness, Brightness, and Greenness transformations as vegetation health indicators to input into various machine learning algorithms. To minimize noise, the team conducted Principal Component Analysis on vegetation indices and spectral bands before running k-means clustering and random forest classification algorithms. Between all datasets, the team found that the median area fully overtaken by invasive plants was 5.37% of the park’s total area in 2022. The NPS will use end products to help increase restoration efforts in disturbed areas with high concentrations of invasive plants, and this project can serve as a jumping off point for future invasive species monitoring. The NPS’s collection of ground data for 2022-2023, in conjunction with future data collection, will notably improve the accuracy of classification models, leading to more precise monitoring of invasive species spread over time.

Coronado National Memorial↗
DOE OSTI2024

Classical and quantum computing of shear viscosity for ( 2 + 1 ) D SU(2) gauge theory

We perform a nonperturbative calculation of the shear viscosity for ( 2 + 1 )-dimensional SU(2) gauge theory by using the lattice Hamiltonian formulation. The retarded Green’s function of the stress-energy tensor is calculated from real time evolution via exact diagonalization of the lattice Hamiltonian with a local Hilbert space truncation, and the shear viscosity is obtained via the Kubo formula. When taking the continuum limit, we account for the renormalization group flow of the coupling but no additional operator renormalization. We find the ratio of the shear viscosity and the entropy density η s is consistent with a well-known holographic result 1 4 π at several temperatures on a 4 × 4 honeycomb lattice with the local electric representation truncated at j max = 1 2 . We also find the ratio of the spectral function and frequency ρ x y ( ω ) ω exhibits a peak structure when the frequency is small. Both the exact diagonalization method and simple matrix product state classical simulation method beyond j max = 1 2 on bigger lattices require exponentially growing resources. So we develop a quantum computing method to calculate the retarded Green’s function and analyze various systematics of the calculation including j max truncation and finite size effects, Trotter errors and the thermal state preparation efficiency. Our thermal state preparation method still requires resources that grow exponentially with the lattice size, but with a very small prefactor at high temperature. We test our quantum circuit on both the Quantinuum emulator and the IBM simulator for a small lattice and obtain results consistent with the classical computing ones. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2003

Software Computes Tape-Casting Parameters

Tcast2 is a FORTRAN computer program that accelerates the setup of a process in which a slurry containing metal particles and a polymeric binder is cast, to a thickness regulated by a doctor blade, onto fibers wound on a rotating drum to make a green precursor of a metal-matrix/fiber composite tape. Before Tcast2, setup parameters were determined by trial and error in time-consuming multiple iterations of the process. In Tcast2, the fiber architecture in the final composite is expressed in terms of the lateral distance between fibers and the thickness-wise distance between fibers in adjacent plies. The lateral distance is controlled via the manner of winding. The interply spacing is controlled via the characteristics of the slurry and the doctor-blade height. When a new combination of fibers and slurry is first cast and dried to a green tape, the shrinkage from the wet to the green condition and a few other key parameters of the green tape are measured. These parameters are provided as input to Tcast2, which uses them to compute the doctor-blade height and fiber spacings needed to obtain the desired fiber architecture and fiber volume fraction in the final composite.

deGroh, Henry C., III↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, in this study, we examine an alternative approach to the accurate prediction of properties of organic compounds: natural language processing (NLP)-based molecular embedding. Using viscosity, partition coefficient (log P), and enthalpy of vaporization as test properties through a survey of comprehensive datasets comprising 5695 data points for viscosity, 25 870 data points for log P, and 2296 data points for enthalpy of vaporization. These are important properties for the design of greener, safer, and sustainable chemical processes. Models were trained using NLP methods such as Mol2vec and fine-tuned ChemBERTa, and results were compared with traditional input featurization techniques such as Morgan fingerprints and quantum chemistry derived sigma profiles and DFT features. Among the various machine learning models, Mol2vec demonstrated superior predictive capabilities, achieving the highest correlation coefficient (R 2 = 0.945) and lowest RMSE (0.106 mPa s) for viscosity, as well as high accuracy for log P and enthalpy of vaporization predictions. These findings establish the Mol2vec featurization technique, graph-convolutional neural networks (GCNN), and fine-tuned ChemBERTa model as powerful tools for predictive modeling of organic compounds properties, offering a significant improvement over previously used featurization techniques and opening up strategies for very-high-throughput computational screening. Finally, we integrated ML models with hybrid language-model-based generative adversarial networks (LM-GAN) to generate novel molecular sequences with desirable properties for different research applications. The ability to computationally design solvents with lower viscosity, lower log P, and lower enthalpy of vaporization offers a data-driven route to accelerating the discovery of sustainable alternatives to traditionally toxic solvents.

ChemBERTa↗
NASA NTRS1994

Applications of automatic differentiation in computational fluid dynamics

Automatic differentiation (AD) is a powerful computational method that provides for computing exact sensitivity derivatives (SD) from existing computer programs for multidisciplinary design optimization (MDO) or in sensitivity analysis. A pre-compiler AD tool for FORTRAN programs called ADIFOR has been developed. The ADIFOR tool has been easily and quickly applied by NASA Langley researchers to assess the feasibility and computational impact of AD in MDO with several different FORTRAN programs. These include a state-of-the-art three dimensional multigrid Navier-Stokes flow solver for wings or aircraft configurations in transonic turbulent flow. With ADIFOR the user specifies sets of independent and dependent variables with an existing computer code. ADIFOR then traces the dependency path throughout the code, applies the chain rule to formulate derivative expressions, and generates new code to compute the required SD matrix. The resulting codes have been verified to compute exact non-geometric and geometric SD for a variety of cases. in less time than is required to compute the SD matrix using centered divided differences.

Green, Lawrence L.↗