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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 307 records · Page 17

Probabilistic Structural Analysis Theory Development

The objective of the Probabilistic Structural Analysis Methods (PSAM) project is to develop analysis techniques and computer programs for predicting the probabilistic response of critical structural components for current and future space propulsion systems. This technology will play a central role in establishing system performance and durability. The first year's technical activity is concentrating on probabilistic finite element formulation strategy and code development. Work is also in progress to survey critical materials and space shuttle mian engine components. The probabilistic finite element computer program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) is being developed. The final probabilistic code will have, in the general case, the capability of performing nonlinear dynamic of stochastic structures. It is the goal of the approximate methods effort to increase problem solving efficiency relative to finite element methods by using energy methods to generate trial solutions which satisfy the structural boundary conditions. These approximate methods will be less computer intensive relative to the finite element approach.

Burnside, O. H.↗

An efficient HZETRN (a galactic cosmic ray transport code)

An accurate and efficient engineering code for analyzing the shielding requirements against the high-energy galactic heavy ions is needed. The HZETRN is a deterministic code developed at Langley Research Center that is constantly under improvement both in physics and numerical computation and is targeted for such use. One problem area connected with the space-marching technique used in this code is the propagation of the local truncation error. By improving the numerical algorithms for interpolation, integration, and grid distribution formula, the efficiency of the code is increased by a factor of eight as the number of energy grid points is reduced. The numerical accuracy of better than 2 percent for a shield thickness of 150 g/cm(exp 2) is found when a 45 point energy grid is used. The propagating step size, which is related to the perturbation theory, is also reevaluated.

Shinn, Judy L.↗

Random element method for numerical modeling of diffusional processes

The random element method is a generalization of the random vortex method that was developed for the numerical modeling of momentum transport processes as expressed in terms of the Navier-Stokes equations. The method is based on the concept that random walk, as exemplified by Brownian motion, is the stochastic manifestation of diffusional processes. The algorithm based on this method is grid-free and does not require the diffusion equation to be discritized over a mesh, it is thus devoid of numerical diffusion associated with finite difference methods. Moreover, the algorithm is self-adaptive in space and explicit in time, resulting in an improved numerical resolution of gradients as well as a simple and efficient computational procedure. The method is applied here to an assortment of problems of diffusion of momentum and energy in one-dimension as well as heat conduction in two-dimensions in order to assess its validity and accuracy. The numerical solutions obtained are found to be in good agreement with exact solution except for a statistical error introduced by using a finite number of elements, the error can be reduced by increasing the number of elements or by using ensemble averaging over a number of solutions.

Ghoniem, A. F.↗

U.S. Air Force Research Laboratory's Need for Flow Physics and Control With Applications Involving Aero-Optics and Weapon Bay Cavities

To develop New Flow Control Techniques: a) Knowledge of the Flow Physics with and without control. b) How does Flow Control Effect Flow Physics (What Works to Optimize the Design?). c) Energy or Work Efficiency of the Control Technique (Cost - Risk - Benefit Analysis). d) Supportability, e.g. (size of equipment, computational power, power supply) (Allows Designer to include Flow Control in Plans).

Schmit, Ryan↗

Optimizing spectral phase transfer in four-wave mixing with gas-filled capillaries

Four-wave mixing (FWM) in gas-filled hollow-core capillaries, a nonlinear optical process that mixes signal and pump photon frequencies to generate idler frequency photons, offers a method for precise spectral phase transfer from signal to idler at ultrashort timescales and extreme powers. However, this regime is challenged by competing linear and nonlinear dynamics, leading to significant trade-offs between spectral phase transfer and conversion efficiency. Our computational investigation focuses on the upconversion of femtosecond pulses from the infrared (IR) to the ultraviolet (UV), a range notoriously difficult to manipulate. We explore an intermediate energy regime that strikes an optimal balance between FWM-mediated phase-transfer fidelity and nonlinear conversion efficiency. By adjusting the energy ratios and spectral phase profiles of the input signal, we achieve conversion efficiencies of approximately 5-15% while maintaining an effective quasi-linear spectral phase transfer. These findings will contribute to establishing first-principles and scaling laws essential for applications such as high-precision imaging, spectroscopy, quantum transduction, and distributed entangled interconnects, facilitating advanced control of ultrafast photonic and electronic wavepackets in quantum materials with unprecedented spatial and temporal precision.

Zhang, Hao↗

Magnus method for electronic structure calculations at extreme conditions

We present the application of Magnus based methods to the solution of first order coupled ordinary differential equations in High Energy Density (HED) physics applications. Our focus is on the application to quantum mechanical methods, specifically on the solution of the radial Dirac equation for real and complex energies. HED applications require accurate solutions across a wide range of spatial and energy domains, including regimes where the solutions exhibit pronounced oscillatory behavior. Such cases pose significant computational challenges. We demonstrate that Magnus-based integrators can efficiently and accurately address these challenges. We discuss the implementation of the Magnus method for the solution of the radial Dirac equation, including practical considerations such as the evaluation of matrix exponentials, numerical integration, error estimation, and adaptive step size control. We also discuss the application of these methods to complex energy Green’s function techniques and the efficient approximation of integrals of the solutions relevant to HED electronic structure calculations. Here, we demonstrate the accuracy and robustness of the resulting method in applications to the free-particle case, for which analytic solutions are available for comparison, as well as the challenging case of gold at HED conditions.

general physics↗

Molecular Mechanisms Underlying Surfactant-Based Plastics De-Inking

Surfactant-mediated binder removal is critical for de-inking pretreatment in plastics recycling, yet the molecular mechanisms governing surfactant performance remain poorly understood. We used all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations alongside alkaline surfactant washing experiments to investigate interactions between a series of surfactants and a polyether urethane (PEU) binder in solution and on a polyethylene (PE) surface. Experiments reveal a range of de-inking efficiencies, ranging from <25 to >95% depending upon surfactant headgroup charge and tail length. AA simulations reveal that charged surfactants reach stable levels of surfactant coverage, while nonionic surfactants aggregate on the binder. CG umbrella sampling calculations quantify the thermodynamics of binder desorption in water. In ∼0.25 M surfactant solutions, up to a 52% reduction in the free energy barrier is computed, with trends in good agreement (R 2 = 0.92, Pearson’s r = –0.96, Spearman’s ρ = –0.83) with experimental de-inking efficiencies. We find that charged surfactants are more effective than nonionic surfactants for de-inking and propose three regimes of surfactant de-inking processes: good de-inking occurs in surfactants that promote PEU desorption with a low radius of gyration (R g ); moderate de-inking occurs when surfactants stabilize PEU but increase R g ; poor de-inking occurs in surfactants that aggregate on the binder and promote extensive anchoring to the surface. Overall, these molecular-level insights have the potential to guide the design of surfactant formulations for plastics recycling applications.

ink removal↗

Effects of aircraft and flight parameters on energy-efficient profile descents in time-based metered traffic

Concepts to save fuel while preserving airport capacity by combining time based metering with profile descent procedures were developed. A computer algorithm is developed to provide the flight crew with the information needed to fly from an entry fix to a metering fix and arrive there at a predetermined time, altitude, and airspeed. The flight from the metering fix to an aim point near the airport was calculated. The flight path is divided into several descent and deceleration segments. Descents are performed at constant Mach numbers or calibrated airspeed, whereas decelerations occur at constant altitude. The time and distance associated with each segment are calculated from point mass equations of motion for a clean configuration with idle thrust. Wind and nonstandard atmospheric properties have a large effect on the flight path. It is found that uncertainty in the descent Mach number has a large effect on the predicted flight time. Of the possible combinations of Mach number and calibrated airspeed for a descent, only small changes were observed in the fuel consumed.

Dejarnette, F. R.↗

Computational Study of Combustor-Turbine Interactions

The Open National Combustion Code (OpenNCC) is applied to the simulation of a realisticcombustor configuration [Energy Efficient Engine (E(exp. 3))] in order to investigate the unsteady flow fields inside the combustor and around the first stage stator of a high pressure turbine (HPT). We consider one-twelfth (24 degrees) of the full annular E(exp. 3) combustor with three different geometries of the combustor exit: one without the vane, and two others with the vane set at different relative positions in relation to the fuel nozzle (clocking). Although it is common to take the exit flow profiles obtained by separately simulating the combustor and then feed it as the inflow profile when modeling the HPT, our studies show that the unsteady flow fields are influenced by the presence of the vane as well as clocking. More importantly, the characteristics (e.g., distribution and strength) of the high temperature spots (i.e., hot-streaks) appearing on the vane significantly alters. This indicates the importance of simultaneously modeling both the combustor and the HPT to understand the mechanics of the unsteady formulation of hot-streaks.

turbines↗

Computational Study of Combustor-Turbine Interactions

The Open National Combustion Code (OpenNCC) is applied to the simulation of a realisticcombustor configuration (Energy Efficient Engine (E3)) in order to investigate the unsteady flow fields inside the combustor and around the first stage stator of a high pressure turbine (HPT). We consider one-twelfth (24 degrees) of the full annular E3 combustor with three different geometries of the combustor exit: one without the vane, and two others with the vane set at different relative positions in relation to the fuel nozzle (clocking). Although it is common to take the exit flow profiles obtained by separately simulating the combustor and then feed it as the inflow profile when modeling the HPT, our studies show that the unsteady flow fields are influenced by the presence of the vane as well as clocking. More importantly, the characteristics (e.g., distribution and strength) of the high temperature spots (i.e., hot-streaks) appearing on the vane significantly alters. This indicates the importance of simultaneously modeling both the combustor and the HPT to understand the mechanics of the unsteady formulation of hot-streaks.

turbines↗

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in ECW theory while preserving the training and computational efficiency of machine-learned interatomic potentials. We demonstrate the framework on Ca 2+ –CO 3 2– ion pairing in aqueous solution, a key process underlying CO 2 mineralization in seawater. As proof of principle, we first show that fine-tuning a DFT-revPBE-D3(BJ) baseline model with embedded-DFT-SCAN data reproduces the DFT-SCAN free-energy surface within 1 kcal/mol across all solvation states. Extending the framework to embedded MP2 and localized natural-orbital CCSD(T) further refines the free-energy profile, revealing the crucial role of exact electron exchange and correlation in determining ion-pair stability and structure. The computed ion-pair association free energy is in quantitative agreement with experimental measurements, further validating the accuracy of the ECW-TL framework. ECW-TL thus provides a general, data-efficient route for transferring CW accuracy to efficient simulations of complex aqueous and interfacial chemical processes.

cluster chemistry↗

MIND-MAC: Multi-Level In-memory Quasi Non-Destructive MAC Operation in Compact 2T-nC FeRAM for Efficient DNN Accelerator

We present MIND-MAC, a compact 2T-nC FeRAM architecture that performs multi-level, quasi-non-destructive in-memory multiply–accumulate (MAC) for deep neural networks. By exploiting voltage-controlled partial domain switching in MFM capacitors and read-transistor amplification, the cell stores multi-bit weights and gates bit-serial inputs to produce an accumulated current on shared lines. We combine TCAD-extracted parasitics with experimentally calibrated ferroelectric models in SPICE to validate device-/circuit-level behavior, and validate multi-level sensing and QNRO with measurements on a fabricated 2T-3C test vehicle. An analytical system model maps MIND-MAC to a 6-GB main-memory in-memory compute (IMC) architecture and benchmarks VGG13 inference in 61.08 ms at 964.99 mJ. Results indicate high density, reduced rewrite overhead, and energy efficiency, positioning 2T-nC FeRAM as a promising IMC candidate for next-generation AI hardware.

36 MATERIALS SCIENCE↗

District-Scale Analysis of Electricity Load and Strategies to Improve Energy Reliability Using Prototype District Models

Projected increases in electricity demand in the U.S. highlight the urgent need for effective load management to ensure grid reliability. As the building sector accounts for approximately 75% of electricity usage, enhancing energy efficiency and flexibility in this sector is crucial. Adopting district-level approaches offers significant advantages over traditional individual building analyses by enabling shared infrastructure and economies of scale. To navigate the data and computational challenges associated with modeling energy at the district level, prototype district models have been proposed as holistic, system-level solutions that capture complex interactions within typical configurations. This study presents these models as a reference tool for analyzing district-scale energy systems across various climate zones in the U.S. Developed with input from stakeholders, these models integrate varied building characteristics, inter-building connections, and energy system interactions. A case study utilizing the Urban Edge prototype district model, implemented on the URBANopt™ platform, evaluates multiple demand scenarios and the impact of distributed energy resources such as fuel-fired backup generators, photovoltaic systems, and batteries. Findings suggest that while new electric systems can significantly reduce annual energy use, they may also elevate peak electricity loads, with a notable 43% increase in heating-dominant climate zone 5B. The optimal backup power solutions vary based on location, influenced by factors such as utility rates and incentives. For example, PV and batteries perform well in high-cost regions like New York City, while diesel backup generators are more suitable for backup needs in climate zone 3A, such as Atlanta. Thus, this research highlights the importance of prototype district models for future district-scale energy planning.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Improving Marine Energy Production Through Commercialization of a Low Cost, Drag-Reducing Slippery Coating (CRADA 679 Abstract)

Marine energy capture systems offer great promise for providing clean energy, but they operate in a challenging and dynamic environment and must be optimized to the highest extent possible. Computational studies predict that drag reduction on marine energy and blue economy systems will result in meaningful improvements in energy efficiency. Based on extensive coating experience, PNNL is proposing to bring to market a new drag-reducing coating called Superhydrophobic Lubricant-Infused Drag-Efficient Coating – SLIDE-Coat. PNNL has a deep knowledge base regarding this class of slippery coatings, and we have a group of enthusiastic industry partners who have committed to partnering, conducting field testing, and providing well over 50% cost share. In addition to validating the technology, the team will create a commercialization roadmap to ensure the commercial success of the technology after the government-sponsored two-year program is complete. The main technical goal is to design, manufacture, and experimentally validate a new coating that can reduce hydrodynamic skin friction drag by 20%. The main commercialization goal is to develop a roadmap that identifies activities needed to complete SLIDE-Coat’s development after the conclusion of this project. Year 1 will focus on adaptation and modification of the existing SLIC coating system to optimize drag reduction and assessment and quantification of drag reduction on relevant materials in a laboratory setting. Year 2 will focus on optimizing and demonstrating drag reduction with preferred coatings. The manufacturability, ease of application, adhesion to relevant surfaces, and consistency will be assessed. Quantification of drag reduction on prototype materials in a relevant marine field setting will be executed.

16 TIDAL AND WAVE POWER↗

Analytical investigation of efficiency and performance limits in klystron amplifiers using multidimensional computer programs; multi-stage depressed collectors; and thermionic cathode life studies

An extensive parametric investigation was performed of the extraction of energy in output gaps of klystron amplifiers, using 3-D computer programs. Due to complexity of the program which used a hydrodynamic, axially and radially deformable disk ring model and the resulting long computing time, the investigation was limited to the output gap, by far the most important and difficult part of the klystron interaction. Results show that, for a confined flow focused beam throughout the penultimate cavity, radial velocities remain very small and the beam is highly laminar. It was, therefore, concluded that possible errors resulting from treating only the output cavity in 3-D would remain small.

Kosmahl, H. G.↗

Actuator placement by degree of controllability including the effect of actuator mass

Various concepts of the degree of controllability (DOC) have been previously developed for the purpose of choosing actuator locations in the control of large flexible spacecraft. A perturbation technique is presented to efficiently account for the actuator mass in the computation of the fuel-optimal, time-optimal, and energy-optimal DOC definitions. Methods are developed for computing each of the three DOCs, when the mass of the actuator is nonnegligible. The energy-optimal DOC is employed to find optimal actuator locations for a large spacecraft under study by the NASA Langley Research Center. The mass of the actuator is seen to have a significant effect on the optimal actuator locations and is shown to spread the actuator locations more evenly for large mass actuators. Results indicate that when the actuator mass is large when compared to the structural mass it should be included in selecting actuator locations.

Longman, R. W.↗

Benchmark solutions for the galactic heavy-ion transport equations with energy and spatial coupling

Nontrivial benchmark solutions are developed for the galactic heavy ion transport equations in the straightahead approximation with energy and spatial coupling. Analytical representations of the ion fluxes are obtained for a variety of sources with the assumption that the nuclear interaction parameters are energy independent. The method utilizes an analytical LaPlace transform inversion to yield a closed form representation that is computationally efficient. The flux profiles are then used to predict ion dose profiles, which are important for shield design studies.

Ganapol, Barry D.↗