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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structure preserving and energy dissipative contact approaches for implicit dynamics

In this work, several structure preserving and energy dissipative contact approaches are proposed and evaluated. The time integration schemes considered are general with regard to the version of constraint type, but here the emphasis was on mortar contact. The proposed mortar contact approach conserves both linear and angular momentum for mortar contact in a novel way. The proposed time integration scheme can conserve energy or provide strict contact dissipation. In addition, the proposed scheme enforces both gap constraints and gap velocity constraints (i.e., persistency). Using a midstep time integrator often causes energy dissipation during initial impact, here this energy can be recovered in a novel way. Enforcing the gap velocity constraint mitigates the contact chatter of the contact pressure and nodes in many problems. Whereas some approaches enforce the persistency condition and gap constraints simultaneously during the solution of the equations of motion (EOM) requiring multipliers for both constraints included in the equation set, here the gap constraint is solved through the equations of motion and the persistency condition is satisfied in the time integration scheme by the velocity update after the equations of motion. It is shown that this approach is strictly dissipative in that a plastic contact condition can be achieved. Analogous to a coefficient of restitution for rigid bodies, any dissipated energy can then be returned upon release if energy conservation is desired. Structure preserving methods are good for long-time dynamics simulations and energy conserving and strictly dissipative methods can overcome stability issues associated with standard time integration algorithms such as the Newmark method.

42 ENGINEERING↗
DOE OSTI2015

Diagnosis of energy transport in iron buried layer targets using an extreme ultraviolet laser

We demonstrate the use of extreme ultra-violet (EUV) laboratory lasers in probing energy transport in laser irradiated solid targets. EUV transmission through targets containing a thin layer of iron (50 nm) encased in plastic (CH) after irradiation by a short pulse (35 fs) laser focussed to irradiances 3 × 10{sup 16} Wcm{sup −2} is measured. Heating of the iron layer gives rise to a rapid decrease in EUV opacity and an increase in the transmission of the 13.9 nm laser radiation as the iron ionizes to Fe{sup 5+} and above where the ion ionisation energy is greater than the EUV probe photon energy (89 eV). A one dimensional hydrodynamic fluid code HYADES has been used to simulate the temporal variation in EUV transmission (wavelength 13.9 nm) using IMP opacity values for the iron layer and the simulated transmissions are compared to measured transmission values. When a deliberate pre-pulse is used to preform an expanding plastic plasma, it is found that radiation is important in the heating of the iron layer while for pre-pulse free irradiation, radiation transport is not significant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Accelerating the Deployment of Advanced Energy Communities: The Oakland EcoBlock A Zero Net Energy, Low Water Use Retrofit Neighborhood Demonstration Project

This report describes the design development process and recommendations of a Community-Scale Zero Net Energy Master Plan for a residential block in Oakland, the Oakland EcoBlock. The recommended master plan includes an integrated system of energy efficiency retrofits, a direct current solar/storage/electric vehicle microgrid, alternating/direct current houses, and water efficiency retrofits with rainwater capture. The recommended master plan is projected to be close to zero-net energy (95 percent) for homes, reduce carbon emissions by 65 percent at the block scale (including transportation), and reduce water use 60–70 percent. The integrated system of energy efficiency and a direct current solar/storage/electric vehicle (EV) charging microgrid is the first of its kind at the residential block scale. This breakthrough because the deep energy efficiency retrofit savings free up enough capacity in the solar supply and storage to enable residents to switch from natural gas to electricity for heating and domestic hot water and to provide EV charging for 33 percent of vehicle miles traveled. The savings in household transportation costs are a game changer because when combined with savings in the electric and water utility bills, the total cash flow savings are projected to fund the capital improvements of the proposed systems. This project’s benefits include lower and more predictable utility bills; greater resiliency because the system can operate during outages, and vastly improved indoor air quality by reducing natural gas consumption. The local energy storage reduces peak demand for the utility. California benefits from a model that exceeds the targets for reductions in energy consumption and carbon emissions and the reductions in water use address California’s severe water challenges. The Oakland EcoBlock is a transformative model for accelerating the rapid deployment of advanced energy communities.

decarbonization codes↗
DOE OSTI2012

Numerical and Experimental Investigations of Polyurethane Foam for Use as Cask Impact Limiter in Accidental Drop Scenarios - 12099

Rigid, closed-cell polyurethane foams are frequently used as cask impact limiters in nuclear materials and hazardous waste transport due to their high energy-absorption potential. When assessing the cask integrity in accidental scenarios based on numerical simulations, a description of the foam damping properties is required for different strain rates and for a wide temperature range with respect to waste heat generation in conjunction with critical operating and environmental conditions. Implementation and adaption of a respective finite element material model strongly relies on an appropriate experimental data base. Even though extensive impact experiments were conducted e.g. in Sandia National Laboratories, Savannah River National Laboratory and by Rolls Royce plc, not all relevant factors were taken into account. Hence, BAM who is in charge of the mechanical evaluation of such packages within the approval procedure in Germany, incorporated systematic test series into a comprehensive research project aimed to develop numerical methods for a couple of damping materials. In a first step, displacement driven compression tests have been performed on confined, cubic specimens at five loading rates ranging from 0.02 mm/s to 3 m/s at temperatures between +90 deg. C and -40 deg. C. Materials include two different polyurethane foam types called FR3718 and FR3730 having densities of 280 kg/m{sup 3} and 488 kg/m{sup 3} from the product line-up of General Plastics Manufacturing Company. Their data was used to adapt an advanced plasticity model allowing for reliably simulating cellular materials under multi-axial compression states. Therefore, an automated parameter identification procedure had been established by combining an artificial neural network with local optimization techniques. Currently, the selected numerical material input values are validated and optimized by means of more complex loading configurations with the prospect of establishing methods applicable to impact limiters under severe accidental conditions. The reference data base is provided by experiments, where weights between 212 kg and 1200 kg have been dropped from heights between 1.25 m and 7 m on confined 10 cm cubic foam specimens. By presenting the deviations between experimental values and the corresponding output of finite element simulations, the potentials and restrictions of the resulting models are highlighted. Systematic compression tests on polyurethane foams had been performed at BAM test site within the framework of a research project on impact limiters for handling casks for radioactive waste. The experimental results had been used to adapt numerical models for simulating the behaviour of different foam types at different temperatures. The loading speed, however, turned out to have a major influence on their flow curves that can not be captured by simple strain-rate dependent multipliers. Especially for guided drop tests that come close to real accidental scenarios there is a significant gap between experimental and numerical results even when applying such advanced material models. Hence, the extensive data base is currently deployed for expanding the standard algorithms to include adequate dynamic hardening factors. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Logical design of anti-prion agents using NAGARA

To accelerate the logical drug design procedure, we created the program “NAGARA,” a plugin for PyMOL, and applied it to the discovery of small compounds called medical chaperones (MCs) that stabilize the cellular form of a prion protein (PrP{sup C}). In NAGARA, we constructed a single platform to unify the docking simulation (DS), free energy calculation by molecular dynamics (MD) simulation, and interfragment interaction energy (IFIE) calculation by quantum chemistry (QC) calculation. NAGARA also enables large-scale parallel computing via a convenient graphical user interface. Here, we demonstrated its performance and its broad applicability from drug discovery to lead optimization with full compatibility with various experimental methods including Western blotting (WB) analysis, surface plasmon resonance (SPR), and nuclear magnetic resonance (NMR) measurements. Combining DS and WB, we discovered anti-prion activities for two compounds and tegobuvir (TGV), a non-nucleoside non-structural protein NS5B polymerase inhibitor showing activity against hepatitis C virus genotype 1. Binding profiles predicted by MD and QC are consistent with those obtained by SPR and NMR. Free energy analyses showed that these compounds stabilize the PrP{sup C} conformation by decreasing the conformational fluctuation of the PrP{sup C}. Because TGV has been already approved as a medicine, its extension to prion diseases is straightforward. Finally, we evaluated the affinities of the fragmented regions of TGV using QC and found a clue for its further optimization. By repeating WB, MD, and QC recursively, we were able to obtain the optimum lead structure. - Highlights: • NAGARA integrates docking simulation, molecular dynamics, and quantum chemistry. • We found many compounds, e.g., tegobuvir (TGV), that exhibit anti-prion activities. • We obtained insights into the action mechanism of TGV as a medical chaperone. • Using QC, we obtained useful information for optimization of the lead compound, TGV. • NAGARA is a convenient platform for drug discovery and lead optimization.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations

Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled-cluster Ansatz, we demonstrate that partitioning of the Hilbert space made possible by the point-group symmetry of the molecular systems greatly reduces the number of variational operators by confining the variational search within a subspace. In addition, we found that instead of including all subterms for each excitation operator, a single-term representation suffices to reach required accuracy for various molecules tested, resulting in an additional shortening of the quantum circuit by a factor of 4–8. With these strategies, VQE calculations on a noise-free quantum simulator achieve energies within a few meVs of those obtained with the full unitary coupled-cluster Ansatz with single and double excitations for the H 4 -square, H 4 -chain, and H 6 -hexagon molecules, while the number of cnot gates, a measure of the quantum-circuit depth, is reduced by a factor of as large as 35. Furthermore, we introduced an efficient “score” parameter to rank the excitation operators, so that the operators causing larger energy reduction can be applied first. Using the H 4 square and H 4 chain as examples, We demonstrated on noisy quantum simulators that the first few variational operators can bring the energy within the chemical accuracy, while additional operators do not improve the energy since the accumulative noise outweighs the gain from the expansion of the variational Ansatz.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

TU-H-207A-02: Relative Importance of the Various Factors Influencing the Accuracy of Monte Carlo Simulated CT Dose Index

Purpose: Monte Carlo simulation is a frequently used technique for assessing patient dose in CT. The accuracy of a Monte Carlo program is often validated using the standard CT dose index (CTDI) phantoms by comparing simulated and measured CTDI{sub 100}. To achieve good agreement, many input parameters in the simulation (e.g., energy spectrum and effective beam width) need to be determined. However, not all the parameters have equal importance. Our aim was to assess the relative importance of the various factors that influence the accuracy of simulated CTDI{sub 100}. Methods: A Monte Carlo program previously validated for a clinical CT system was used to simulate CTDI{sub 100}. For the standard CTDI phantoms (32 and 16 cm in diameter), CTDI{sub 100} values from central and four peripheral locations at 70 and 120 kVp were first simulated using a set of reference input parameter values (treated as the truth). To emulate the situation in which the input parameter values used by the researcher may deviate from the truth, additional simulations were performed in which intentional errors were introduced into the input parameters, the effects of which on simulated CTDI{sub 100} were analyzed. Results: At 38.4-mm collimation, errors in effective beam width up to 5.0 mm showed negligible effects on simulated CTDI{sub 100} (<1.0%). Likewise, errors in acrylic density of up to 0.01 g/cm{sup 3} resulted in small CTDI{sub 100} errors (<2.5%). In contrast, errors in spectral HVL produced more significant effects: slight deviations (±0.2 mm Al) produced errors up to 4.4%, whereas more extreme deviations (±1.4 mm Al) produced errors as high as 25.9%. Lastly, ignoring the CT table introduced errors up to 13.9%. Conclusion: Monte Carlo simulated CTDI{sub 100} is insensitive to errors in effective beam width and acrylic density. However, they are sensitive to errors in spectral HVL. To obtain accurate results, the CT table should not be ignored. This work was supported by a Faculty Research and Development Award from Cleveland State University.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

LINAC Longitudinal Simulation and Measurement of Output Energy

The Fermilab Linac, a pivotal and historic accelerator at Fermilab, is crucial to the laboratory's operations, supplying a 400 MeV beam to various acceleration facilities. Due to daily variations in the Linac's output energy, precise monitoring and machine tuning are important to ensure the exiting energy meets the Booster's acceptance criteria. To address this, Beam Position Monitors (BPMs) are employed to assess and adjust the beam's energy, providing essential data on both the transverse position and longitudinal phase of the beam. We also aim to regulate the longitudinal phase profile to match our simulation predictions. By utilizing a Python-based simulation and beam data from three BPMs, we can determine the optimal phasing correction required for the final RF stage to achieve the desired energy. Currently, the calculations of longitudinal phase profile are based on simulations, so additional research is needed to verify if the predicted longitudinal phase distribution aligns with actual real-world data.

Safaryan, Milena↗
NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

Accurate prediction of aerothermodynamic loads in thermal non-equilibrium flows requires precise modeling of internal energy exchange. While previous direct simulation Monte Carlo frameworks have successfully implemented discrete rotational energy models for diatomic species, the treatment of polyatomic molecules has traditionally relied on continuous energy assumptions that break down at low temperatures and neglect critical high-temperature corrections. This study extends the discrete rotational energy models of Boyd and Gimelshein to fully encompass polyatomic molecules. The proposed framework implements quantized rotational energy level sampling for linear, spherical, and symmetric/asymmetric top rotors. Crucially, the model incorporates centrifugal distortion to address the limitations of the rigid-rotor assumption at hypersonic temperatures, and accounts for nuclear spin parity, which dictates the permissible rotational states and macroscopic specific heats at low temperatures. The model is verified through equilibrium sampling procedures, demonstrating agreement with theoretical quantum Boltzmann distributions and accurately reproducing thermophysical properties across a wide range of temperatures.

DSMC↗
DOE OSTI2014

Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics

The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer to the ferroelectric instability, phonon spectra in PbTe exhibit a more anharmonic character. This behavior is reproduced in first-principles calculations of the temperature-dependent phonon self-energy. Our simulations reveal how the nesting of phonon dispersions induces prominent features in the self-energy, which account for the measured INS spectra and their temperature dependence. We establish that the phase-space for three-phonon scattering processes, rather than just the proximity to the lattice instability, is the mechanism determining the complex spectrum of the transverse-optical ferroelectric mode.

first-principles simulations↗
DOE OSTI2023

An interplay between a hydrogen atmosphere and dislocation characteristics in BCC Fe from time-averaged molecular dynamics

The interplay between hydrogen and dislocations (e.g., core and elastic energies, and dislocation–dislocation interactions) has implications on hydrogen embrittlement but is poorly understood. Continuum models of hydrogen enhanced local plasticity have not considered the effect of hydrogen on dislocation core energies. Energy minimization atomistic simulations can only resolve dislocation core energies in hydrogen-free systems because hydrogen motion is omitted so hydrogen atmosphere formation can’t occur. Additionally, previous studies focused more on face-centered-cubic than body-centered-cubic metals. Discrete dislocation dynamics studies of hydrogen–dislocation interactions assume isotropic elasticity, but the validity of this assumption isn’t understood. Here, we perform time-averaged molecular dynamics simulations to study the effect of hydrogen on dislocation energies in body-centered-cubic iron for several dislocation character angles. We see atmosphere formation and highly converged dislocation energies. We find that hydrogen reduces dislocation core energies but can increase or decrease elastic energies of isolated dislocations and dislocation–dislocation interaction energies depending on character angle. We also find that isotropic elasticity can be well fitted to dislocation energies obtained from simulations if the isotropic elastic constants are not constrained to their anisotropic counterparts. These results are relevant to ongoing efforts in understanding hydrogen embrittlement and provide a foundation for future work in this field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Measurement and Simulation of Ultra-Low-Energy Ion–Solid Interaction Dynamics

Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here, we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low-energy ion implants can be achieved by either lowering the column voltage or decelerating ions using bias while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found, which is due to lattice enrichment with high-stopping-power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way towards much lower implantation energies while maintaining high spatial resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding the Biases in Global Monsoon Simulations from the Perspective of Atmospheric Energy Transport

Understanding global monsoon (GM) variability and projecting its future changes rely heavily on climate models. However, climate models generally show pronounced biases in GM simulations, and the reasons for this remain unclear. Here, in this study, we evaluate the performance of 20 pairs of climate models that participated in both phase 5 of the Coupled Model Intercomparison Project (CMIP5) and phase 6 of CMIP (CMIP6) and identify the sources of their GM simulation biases from an energy transport perspective. The multimodel mean improvement in CMIP6 compared to CMIP5 is demonstrated by the increasing skill scores for various GM metrics from 0.20–0.79 to 0.48–0.83. More specifically, the dry biases in the Northern Hemisphere Summer Monsoon (NHSM) precipitation in CMIP5 [root-mean-square error (RMSE): 1.85 mm day −1 ] are reduced in CMIP6 (RMSE: 1.66 mm day −1 ). This higher simulation skill is associated with higher skill in simulating the precipitation-solstitial mode, monsoon intensity, and monsoon domains. The improvement in the NHSM precipitation simulation results from that in the meridional transport of atmospheric energy. Atmospheric energy budget analysis shows that the negative biases in downward surface longwave radiation and northward energy transport are smaller in CMIP6 than in CMIP5 in the boreal summer, resulting in a more realistic interhemispheric thermal contrast and meridional gradient of moist static energy. However, a major weakness of the CMIP6 models is found in the Southern Hemisphere Summer Monsoon precipitation simulation due to the positive bias in the top-of-the-atmosphere downward longwave radiation. This study shows that reasonably reproducing the meridional global atmospheric energy transportation is necessary for skillful GM simulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Energy weighting for the upgrade of the CMS HCAL

In these simulation studies an energy weighting method is applied to the signals of the CMS hadronic calorimeter readout with a longitudinal segmentation for a possible future upgrade. Tabulated weighting factors are used to compensate for the different response of hadronic and electromagnetic energy depositions of simulated pion showers in the hadronic calorimeter. The weighting improves the relative energy resolution: ( Greek-Small-Letter-Sigma {sub E}/E){sup 2} = [((92.2 {+-} 0.6)%/{radical}E){sup 2} + ((6.5 {+-} 01)%{sup 2}] (before weighting), (( Greek-Small-Letter-Sigma {sub E,weight}/E){sup 2} = [((85.4 {+-} 0.5)%/{radical}E){sup 2} + ((4.4 {+-} 0.1)%{sup 2}] (after weighting), where E in the square root has units of GeV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

FLUKA simulation validation to measure the beam energy of a cyclotron

FLUKA is a fully integrated particle physics MonteCarlo simulation package which has many applications in high energy experimental physics and engineering. When using a cyclotron for medical radionuclide production, it is important to know that the beam energy is suitable to cause the intended nuclear reaction and minimize unwanted impurities. Here, this work focuses on the comparison of FLUKA as a tool to measure the beam energy of a cyclotron with experimental results using the method of stacked copper foils interspaced by an aluminum degrader. We compared two methods to determine the activity ratio: determining the activity in each foil using the experimentally measured cross-sections from the National Nuclear Data Center (NNDC) cross-section data and calculating the activity in the two Cu foils using the FLUKA program. These results were compared to those reported by Gagnon et al., 2011. The FLUKA results gave energy measurements that were different than the true energy by a percentage in the range of 2.4% to 13%, suggesting that FLUKA is not recommended for pre-calculating the cyclotron beam energy using these low Z materials without experimental confirmation. It also confirms that the experimental cross-section data from the NNDC database is superior for this application giving energy values that ranged from 0.1% to 1.6% from the true energy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Monte Carlo simulation methodology for characterizing the energy response function and resolving power of a digital Flat Panel Detector (FPD) assembly

The use of high-resolution, digital flat panel detectors (FPDs) makes quantitative assessments of radiographic and 3D tomographic representations feasible. However, the energy response function and spatial resolving power of the detector must be known. Here, we present a methodology for characterizing an FPD assembly using Monte Carlo simulations. The detector assembly modeled here was fielded in the 3-Ring Flash X-ray Imaging System designed and built at Lawrence Livermore National Laboratory (LLNL), which employs fifteen Carestream ® HPX-DR3543 FPDs enclosed in protective housings. Detailed Monte Carlo (MCNP6) simulations of an as-fielded detector assembly were performed to estimate its energy response function in terms of analog-to-digital unit (ADU) “counts” per pixel per incident x-ray as a function of energy up to ∼ 500 keV and its theoretical (idealized) resolving power. The practical resolving power of the FPD assembly in a realistic scenario was then estimated by simulating radiographic images of a variant of the United Kingdom (U.K.) “Kaleidoscope” resolution target.

Physics↗
NASA NTRS1995

Simulation study of the role of ion kinetics in low-frequency wave train evolution

The evolution of uniform, parallel propagating, low-frequency (less than or approx. ion cyclotron) wave trains is followed with a one-dimensional hybrid numerical code with fluid electrons and particle ions. We show that moderate amplitude (delta B/B less than 1/2) wave trains give instabilities and saturated states which differ completely from pure fluid evolution. This is most clearly seen when beta greater than 1 and instability exists for wavenumbers both below and above the wavenumber of an inital, left-handed wave train or pump wave. For corresponding parameters a fluid theory gives only a narrow range of instability above the pump wavenumber where decay and beat instabilities can occur. in simulations wave energy inverse cascades to smaller wavenumbers and into a greater number of forward than backward going waves. In fluids energy by decay goes mostly to backward ones of smaller wavenumber, and energy by beat goes mostly to forward ones of larger wavenumber. Neither fluid instability explains simulation results. The instability is saturated by thermalizing ions and sometimes exciting small wavenumber electrostatic or acoustic modes. In contrast, saturation in fluids first occurs by generating the harmonics of the growing linear modes. Harmonic generation is mostly absent in simulations. Simulations are carried out to long times and mostly reach a limit beyond which no further significant evolution can occur. Application to Alfvenic fluctuations in the solar wind is discussed.

Vasquez, Bernard J.↗