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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Explicit ions/implicit water generalized Born model for nucleic acids

>The ion atmosphere around highly charged nucleic acid molecules plays a significant role in their dynamics, structure, and interactions. Here we utilized the implicit solvent framework to develop a model for the explicit treatment of ions interacting with nucleic acid molecules. The proposed explicit ions/implicit water model is based on a significantly modified generalized Born (GB) model and utilizes a non-standard approach to define the solute/solvent dielectric boundary. Specifically, the model includes modifications to the GB interaction terms for the case of multiple interacting solutes—disconnected dielectric boundary around the solute-ion or ion-ion pairs. A fully analytical description of all energy components for charge-charge interactions is provided. The effectiveness of the approach is demonstrated by calculating the potential of mean force for Na + –Cl – ion pair and by carrying out a set of Monte Carlo (MC) simulations of mono- and trivalent ions interacting with DNA and RNA duplexes. We report the monovalent (Na + ) and trivalent (CoHex 3+ ) counterion distributions predicted by the model are in close quantitative agreement with all-atom explicit water molecular dynamics simulations used as reference. Expressed in the units of energy, the maximum deviations of local ion concentrations from the reference are within k B T . The proposed explicit ions/implicit water GB model is able to resolve subtle features and differences of CoHex distributions around DNA and RNA duplexes. These features include preferential CoHex binding inside the major groove of the RNA duplex, in contrast to CoHex biding at the “external” surface of the sugar-phosphate backbone of the DNA duplex; these differences in the counterion binding patters were earlier shown to be responsible for the observed drastic differences in condensation propensities between short DNA and RNA duplexes. MC simulations of CoHex ions interacting with the homopolymeric poly(dA·dT) DNA duplex with modified (de-methylated) and native thymine bases are used to explore the physics behind CoHex-thymine interactions. The simulations suggest that the ion desolvation penalty due to proximity to the low dielectric volume of the methyl group can contribute significantly to CoHex-thymine interactions. Compared to the steric repulsion between the ion and the methyl group, the desolvation penalty interaction has a longer range and may be important to consider in the context of methylation effects on DNA condensation.

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

Non-local contribution from small scales in galaxy–galaxy lensing: comparison of mitigation schemes

ABSTRACT Recent cosmological analyses with large-scale structure and weak lensing measurements, usually referred to as 3 × 2pt, had to discard a lot of signal to noise from small scales due to our inability to accurately model non-linearities and baryonic effects. Galaxy–galaxy lensing, or the position–shear correlation between lens and source galaxies, is one of the three two-point correlation functions that are included in such analyses, usually estimated with the mean tangential shear. However, tangential shear measurements at a given angular scale θ or physical scale R carry information from all scales below that, forcing the scale cuts applied in real data to be significantly larger than the scale at which theoretical uncertainties become problematic. Recently, there have been a few independent efforts that aim to mitigate the non-locality of the galaxy–galaxy lensing signal. Here, we perform a comparison of the different methods, including the Y-transformation, the point-mass marginalization methodology, and the annular differential surface density statistic. We do the comparison at the cosmological constraints level in a combined galaxy clustering and galaxy–galaxy lensing analysis. We find that all the estimators yield equivalent cosmological results assuming a simulated Rubin Observatory Legacy Survey of Space and Time (LSST) Year 1 like set-up and also when applied to DES Y3 data. With the LSST Y1 set-up, we find that the mitigation schemes yield ∼1.3 times more constraining S8 results than applying larger scale cuts without using any mitigation scheme.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1982

Basic research for the geodynamics program

Work performed and data obtained in geodynamic research is reported. The purpose was to obtain utilization of: (1) laser and very long baseline interferometry (VLBI); (2) range difference observation in geodynamics; (3) development of models for ice sheet and crustal deformations. The effects of adopting new precession, nutation and equinox corrections on the terrestrial reference frame are investigated.

Mueller, I. I.↗
NASA NTRS1987

Concept of an Opto-electronic Accelerometer System (OAS)

An accelerometer based on a spring-suspended reference mass and its precise relative motion measurement by means of 3 two-dimensional position sensitive detectors (PSD) is described. A breadboard model achieves a resolution (longterm linearity) of 25 nm in one direction. Due to the physical principle of the PSD, the second layer is slightly less sensitive than the top layer; accordingly for gravity gradient detection the more sensitive layer is selected for the Z/X component detection. At 10 Hz sampling rate an acceleration gradient of under 10 to the minus 12th power g (i.e., 0.01 E or 0.001 Gal/km) is considered to be detectable.

Kunkel, B.↗
NASA NTRS2010

Strategies to Improve the Accuracy of Mars-GRAM Sensitivity Studies at Large Optical Depths

The poster provides an overview of techniques to improve the Mars Global Reference Atmospheric Model (Mars-GRAM) sensitivity. It has been discovered during the Mars Science Laboratory (MSL) site selection process that the Mars Global Reference Atmospheric Model (Mars-GRAM) when used for sensitivity studies for TES MapYear = 0 and large optical depth values such as tau = 3 is less than realistic. A preliminary fix has been made to Mars-GRAM by adding a density factor value that was determined for tau = 0.3, 1 and 3.

Justh, Hilary L.↗
DOE OSTI2020

Impact of Porcine Arterivirus, Influenza B, and Their Coinfection on Antiviral Response in the Porcine Lung

Interferon (IFN) cytokines induce an autonomous antiviral state in cells of the infected site to restrict virus spreading and critically regulate overall antiviral response. The antiviral state leads to host protection through expression of hundreds of IFN-stimulated genes that restrict viral infection through multiple mechanisms, for example, directly in viral genome degradation and indirectly through cellular metabolic inhibition. Young pigs were split into four treatment groups: control, porcine reproductive and respiratory syndrome virus (PRRSV, also known as porcine arterivirus) infected, influenza B virus (IBV) infected, and IBV/PRRSV coinfection. Lung tissue was collected at 3, 5, and 7 days post infection (dpi) for control, PRRSV and IBV/PRRSV coinfection, and at 3 and 5 dpi for IBV. Transcriptomic analysis, using usegalaxy.org tools, was performed against the S.scrofa 11.1 reference genome. Differentially expressed gene (DEG) analysis was carried out using DeSeq2 based on the model treatment + dpi + treatment:dpi + E. Downstream analysis examined the interaction of DEG at each dpi for over-enriched gene ontology (G.O.) terms and pathways. Comparisons of the infected groups vs. the controls yielded a total of (n = 1412) DEGs for the PRRSV group and (n = 1578) for the IBV/PRRSV group across all timepoints. The IBV group had (n = 64) total DEGs across 3 and 5 dpi. Expression data were considered statistically significant based on false discovery rate (FDR) ⫹ 0.1. Venn diagram comparisons of the DEGs across dpi showed that groups shared only 16 DEGs at 3 dpi, no DEGs were shared at 5 dpi, and for 7 dpi, only the PRRSV and IBV/PRRSV groups were compared and shared a total of 43 DEGs. Across the comparisons, differential expression was observed in antiviral genes such as IRF1, MX1, and OAS2. The IBV and IBV/PRRSV groups showed higher expression of antiviral genes at earlier dpi than the PRRSV group. Additionally, downregulated genes from the comparisons clustered around Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways effecting lung development and cellular integrity. Early expression of host IFN and antiviral genes may lead to viral RNA degradation, and assembly and transcription inhibition in the IBV infections. In comparison, expression of antiviral genes in the PRRSV group decreased across time. The decrease may explain why PRRSV infections persist, while IBV clears. Moreover, all infected groups showed prolonged upregulation in neutrophil degranulation pathway activity, possibly exacerbating symptomatic lung lesion pathology seen in these respiratory infections.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2020

Titan Global Reference Atmospheric Model (Titan-GRAM): User Guide

This Technical Memorandum summarizes the atmospheric data model in Titan-GRAM and provides a guide for the user to obtain, set up, and run the code in various configurations. Section 2 describes the input atmospheric data files and how they are used in Titan-GRAM. Section 3 explains the process to obtain the Titan-GRAM code and data files and how to set up and run the program. Appendices A through E provide additional details regarding the Titan-GRAM input and output files. Appendix F provides a history of Titan-GRAM revisions.

Titan Global Reference Atmospheric Model,↗
NASA NTRS1973

Surface properties working group

The objectives of the Mars surface properties working group are described. The objectives were: (1) determine a simple reference surface that would adequately represent the shape of the planet for cartographic purposes; (2) monitor the topographic results and to assess the relative calibration and accuracies of these techniques, thereby leading to a composite topographic map of the planet; and (3) facilitate the exchange of data in closely connected disciplines. The shape, topography, and isobaric surface are discussed along with the gravity field, and crustal density model. It was found that there is no simple reference figure for the planetary surface, although an offset, triaxial ellipsoid is adequate for most purposes.

Whitehead, A. B.↗
NASA NTRS2024

Bumper Implementation of LMEEM

The Hypervelocity Impact Technology (HVIT) group at the NASA Johnson Space Center (JSC) maintains the Bumper 3 computer program (referred to as “Bumper”) to perform Micrometeoroid and Orbital Debris (MMOD) risk assessments for spacecraft. To perform its calculations, this program requires detailed mathematical models of the space environments and can include those models representing orbital debris, micrometeoroids, and lunar ejecta. The lunar ejecta environment is a projectile environment specific to the lunar surface. Due to the Moon’s lack of an atmosphere, meteoroids frequently strike the lunar surface. When this happens, the impact ejects material radially away from the impact point, which can pose a potential impact hazard to surface-based hardware. This lunar ejecta environment was previously described in 1969, in NASA Special Publication SP-8013, which was used as the basis for a model that will be referred to in this document as the “SP-8013 environment model,” or simply, “SP-8013.” Since around 2020, this model has been used in MMOD risk assessments for the Human Landing System (HLS) program and other lunar surface programs. A new lunar meteoroid ejecta environment was developed via a computer code named Lunar Meteoroid Ejecta Engineering Model (LMEEM), produced by the Natural Environments Branch (NEB) at Marshall Space Flight Center (MSFC). A global lunar surface environment definition using LMEEM is to be provided in the Cross-Program Design Specification for Natural Environments (DSNE) Revision J in 2024. Contact the NASA MSFC Natural Environments Branch for an in-depth discussion of the LMEEM environment model and its derivation. This environment model will supersede SP-8013 for MMOD risk assessments. To perform such assessments, Bumper must read data from text files output by LMEEM and use that data in risk calculations. The purpose of this document is to: •Demonstrate verification that the Bumper code has properly implemented the LMEEM environment model (Section 3) •Discuss the LMEEM environment as understood through an initial environment file (Section 4) •Compare the calculated risk due to the SP-8013 and LMEEM models (Section 5)

Bumper↗
DOE OSTI2023

Predicting encapsulant delamination in photovoltaic modules bridging photochemical reaction kinetics and fracture mechanics

Abstract Photovoltaic (PV) modules are subjected to environmental stressors (UV exposure, temperature, and humidity) that cause degradation within the encapsulant and its interfaces with adjacent glass and cell substrates. To save experimental time and to enable long‐term assessment with intensive degradation only taking place after many years, the development of predictive models is indispensable. Previous works have modeled the delamination of the ethylene vinyl acetate (EVA) encapsulant/glass and encapsulant/cell interfaces under field aging conditions with fundamental photochemical degradation reactions that lead to molecular scission and loss of interfacial adhesion, characterized by the fracture resistance, G c . However, these models were fundamentally limited in that the following aspects were not incorporated: (i) molecular crosslinking in the field, (ii) synergistic autocatalytic interactions of degradation mechanisms, (iii) connection between degraded encapsulant structure and its mechanical properties, and (iv) rigorous treatment of the plasticity contribution to G c with finite element models. Here, we present a time‐dependent multiscale model that addresses these limitations and is applicable to a wide range of encapsulants and interfaces. For the reference EVA encapsulant and its interfaces with the glass and cell, the presented model predicts an initial rise in G c in the first 3 years of field aging from crosslinking, then a subsequent sharp decline from degradation mechanisms. We used nanoindentation to measure the changes in EVA mechanical properties over exposure time to tune the model parameters. The model predictions of G c and mechanical properties match with experimental data and show an improvement compared to previous models. The model can even predict switches in failure interfaces, such as the observed EVA/cell to EVA/glass transition. We also conducted a sensitivity analysis study by varying the degradation and crosslinking kinetic parameters to demonstrate their effects on G c . Model extensions to polyolefin elastomer‐ and silicone‐encapsulants and their interfaces are also demonstrated.

Liu, Kuan↗
NASA NTRS1976

The NASTRAN User's Manual Level 16.0 and Supplement

The user's manual is restricted to those items related to the use of NASTRAN that are independent of the computing system being used. The features of NASTRAN described include: (1) procedures for defining and loading a structural model and a functional reference for every card that is used for structural modeling; (2) the NASTRAN data deck, including the details for each of the data cards; (3) the NASTRAN control cards that are associated with the use of the program; (4) rigid format procedures, along with specific instructions for the use of each rigid format: (5) procedures for using instructions for the use of each rigid format; (5) procedures for using the NASTRAN plotting capability; (6) procedures governing the creation of DMAP programs; and (7) the NASTRAN diagnostic messages. The NASTRAN dictionary of mnemonics, acronyms, phrases, and other commonly used NASTRAN terms is included along with a limited number of sample problems.

Source record↗
NASA NTRS1995

An integrated optimum design approach for high speed prop rotors

The objective is to develop an optimization procedure for high-speed and civil tilt-rotors by coupling all of the necessary disciplines within a closed-loop optimization procedure. Both simplified and comprehensive analysis codes are used for the aerodynamic analyses. The structural properties are calculated using in-house developed algorithms for both isotropic and composite box beam sections. There are four major objectives of this study. (1) Aerodynamic optimization: The effects of blade aerodynamic characteristics on cruise and hover performance of prop-rotor aircraft are investigated using the classical blade element momentum approach with corrections for the high lift capability of rotors/propellers. (2) Coupled aerodynamic/structures optimization: A multilevel hybrid optimization technique is developed for the design of prop-rotor aircraft. The design problem is decomposed into a level for improved aerodynamics with continuous design variables and a level with discrete variables to investigate composite tailoring. The aerodynamic analysis is based on that developed in objective 1 and the structural analysis is performed using an in-house code which models a composite box beam. The results are compared to both a reference rotor and the optimum rotor found in the purely aerodynamic formulation. (3) Multipoint optimization: The multilevel optimization procedure of objective 2 is extended to a multipoint design problem. Hover, cruise, and take-off are the three flight conditions simultaneously maximized. (4) Coupled rotor/wing optimization: Using the comprehensive rotary wing code CAMRAD, an optimization procedure is developed for the coupled rotor/wing performance in high speed tilt-rotor aircraft. The developed procedure contains design variables which define the rotor and wing planforms.

Chattopadhyay, Aditi↗
NASA NTRS2017

Genetic Correlation with the DNA Repair Assay in Mice Exposed to High-LET

We hypothesize that DNA damage induced by high local energy deposition, occurring when cells are traversed by high-LET (Linear Energy Transfer) particles, can be experimentally modeled by exposing cells to high doses of low-LET. In this work, we validate such hypothesis by characterizing and correlating the time dependence of 53BP1 radiation-induced foci (RIF) for various doses and LET across 72 primary skin fibroblast from mice. This genetically diverse population allows us to understand how genetic may modulate the dose and LET relationship. The cohort was made on average from 3 males and 3 females belonging to 15 different strains of mice with various genetic backgrounds, including the collaborative cross (CC) genetic model (10 strains) and 5 reference mice strains. Cells were exposed to two fluences of three HZE (High Atomic Energy) particles (Si 350 megaelectronvolts per nucleon, Ar 350 megaelectronvolts per nucleon and Fe 600 megaelectronvolts per nucleon) and to 0.1, 1 and 4 grays from a 160 kilovolt X-ray. Individual radiation sensitivity was investigated by high throughput measurements of DNA repair kinetics for different doses of each radiation type. The 53BP1 RIF dose response to high-LET particles showed a linear dependency that matched the expected number of tracks per cell, clearly illustrating the fact that close-by DNA double strand breaks along tracks cluster within one single RIF. By comparing the slope of the high-LET dose curve to the expected number of tracks per cell we computed the number of remaining unrepaired tracks as a function of time post-irradiation. Results show that the percentage of unrepaired track over a 48 hours follow-up is higher as the LET increases across all strains. We also observe a strong correlation between the high dose repair kinetics following exposure to 160 kilovolts X-ray and the repair kinetics of high-LET tracks, with higher correlation with higher LET. At the in-vivo level for the 10-CC strains, we observe that drops in the number of T-cells and B-cells found in the blood of mice 24 hours after exposure to 0.1 gray of 320 kilovolts X-ray correlate well with slower DNA repair kinetics in skin cells exposed to X-ray. Overall, our results suggest that repair kinetics found in skin is a surrogate marker for in-vivo radiation sensitivity in other tissue, such as blood cells, and that such response is modulated by genetic variability.

cosmic radiation↗
NASA NTRSDate not supplied

High-Lift Prediction Workshop 5: Summary of Reynolds-Averaged Navier–Stokes Technology Focus Group Summary

The fifth High-Lift Prediction Workshop (HLPW-5), which involved the high-lift version of the NASA common research model in several configurations, assessed various computational fluid dynamics methods, including Reynolds-averaged Navier-Stokes (RANS) and hybrid large-eddy simulations. This paper summarizes RANS solutions computed on fixed grids. Case 1, a verification case, considered a simple wing-body configuration and focused on grid convergence of lift, drag, and pitching moment coefficients. Case 2 is a configuration buildup case that focused on predicting the effects of increasing geometric complexity. For buildup configurations with slats, flaps, and a nacelle/pylon (configurations 2.2, 2.3, and 2.4), wind-tunnel data were provided by ONERA. Case 3 focused on the reference landing configuration at four Reynolds-number conditions. For Case 1, grid-converged RANS solutions were achieved using the standard Spalart-Allmaras (SA) turbulence model and the SA model with a quadratic constitutive relation and a rotation correction. Agreement between RANS solutions was observed for the simplest configuration 2.1 of Case 2 with the standard SA model. For other configurations, agreement between RANS solutions was hampered by insufficient iterative and grid convergence, especially at high angles of attack. In comparison with the experiment, RANS solutions qualitatively showed the correct configuration buildup trend but underpredicted lift and overpredicted both drag and pitching moment at high angles of attack.

Boris Diskin↗
NASA NTRS2023

Modeling Turboshaft Engines for the Revolutionary Vertical Lift Technology Project, Expanded

Turboshaft engine performance and weight models were developed to support conceptual propulsion and vehicle mission design and performance under the Revolutionary Vertical Lift Technology (RVLT) Project in 2019 by Snyder in Reference 7. These models were developed using open data sources, assuming present and future technology levels, and range from 650 to 5,000 output shaft horsepower (485 to 3,730 kW). This paper expands on the previous research, extending the power ranges from 200 to 15000 output shaft horsepower (150 to 11,200 kW) and documenting the methodology, assumptions, and engine performance realizes important benefits for NASA and the aviation community. NASA concept-vehicle study efforts using these baseline propulsion models can be more readily shared among the government, industry, and university community to support present and future work. Assessing the benefits of advanced technologies and new configurations can be facilitated using these models, which helps guide technology investment. As the various conceptual vehicle and mission analysis simulations are developed, these models can be used directly for broader systems analysis studies, including optimization within the propulsion model itself. To expand on the previous effort, the turboshaft engine is briefly discussed, highlighting the specific components, and expected performance characteristics over the updated power range and technology levels considered. Additional engine configurations will also be discussed as they vary based on power output and assumed technology level. Engine performance, such as airflow, power output and weight are updated, noting important trends for system studies. Finally, the effect of advanced propulsion technologies on public reference models including RVLT concept vehicles are reported along with the tools and software methods used to complete the analysis.

VTOL↗
DOE OSTI2022

Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces

Reference states are useful as models for facilitating calculations of equilibrium constants, and they may also serve as standard states that are convenient for organizing and tabulating thermodynamic data; however, standard state conventions and appropriate reference states for adsorbed species have received less attention than those for pure substances and solutes. Here, we compare seven choices of reference states for calculations of equilibrium constants and transition state theory rate constants for flat surfaces, in particular (1) an ideal 2D harmonic oscillator, (2) an ideal rigid-molecule harmonic oscillator, (3) an ideal 2D harmonic oscillator with separable surface modes, (4) a 2D ideal gas, (5) an ideal 2D hindered translator, (6) an ideal 2D hindered translator with lowest-order barriers, and (7) a simple ideal 2D hindered translator proposed in this work. The advantage of models 5–7 is that they can treat both mobile and localized adsorbates in a consistent way, whereas models 1–3 are only appropriate for localized adsorbates, and model 4 is only appropriate for a freely translating adsorbate. Furthermore, models 6 and 7 reduce the computational cost without the user having to calculate barrier heights for diffusion. An advantage of the simple ideal 2D hindered translator is that it has a physical high-temperature limit. We also propose a reference state for nonflat surfaces. Here, the user is encouraged to choose a reference state based on the appropriateness of the model and the practicality of the calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

Layered halide perovskites have emerged as potential alternatives to three-dimensional (3D) halide perovskites due to their improved stability and larger material phase space, allowing fine tuning of structural, electronic, and optical properties. However, their charge carrier mobilities are significantly smaller than those of 3D halide perovskites, which has a considerable impact on their application in optoelectronic devices. Here, we employ state-of-the-art approaches to unveil the electron-phonon mechanisms responsible for the diminished transport properties of layered halide perovskites. Starting from a prototypical A M X 3 halide perovskite, we model the case of n = 1 and n = 2 layered structures and compare their electronic and transport properties to the 3D reference. The electronic and phononic properties are investigated within density functional theory (DFT) and density functional perturbation theory (DFPT), while transport properties are obtained via the Boltzmann transport equation. The vibrational modes contributing to charge carrier scattering are investigated and associated with polar-phonon scattering mechanisms arising from the long-range Fröhlich coupling and deformation-potential scattering processes. Our investigation reveals that the lower mobilities in layered systems primarily originate from the increased electronic density of states at the vicinity of the band edges, while the electron-phonon coupling strength remains similar. Such an increase is caused by the dimensionality reduction and the break in octahedra connectivity along the stacking direction. Our findings provide a fundamental understanding of the electron-phonon coupling mechanisms in layered perovskites and highlight the intrinsic limitations of the charge carrier transport in these materials. Published by the American Physical Society 2024

Cucco, Bruno (ORCID:0000000331564143)↗
DOE OSTI2015

Final Report: SECA Core Technology Program - PNNL

This report summarizes results from experimental and modeling studies performed by researchers at Pacific Northwest National Laboratory on behalf of the Solid-State Energy Conversion Alliance (SECA) Core Technology Program. The work was performed from 1999 through 2014, under FWP 40552. PNNL’s scientific and technical contributions included development/evaluation of improved materials and fabrication processes for solid oxide fuel cell (SOFC) components, development/implementation of modeling tools to facilitate cell and stack design and optimization, and improved understanding/mitigation of SOFC performance degradation mechanisms. Primary areas of contribution were 1) Materials and fabrication processes, 2) Modeling and simulation tools, 3) Understanding of degradation mechanisms, and 4) New test protocols. The report contains brief descriptions of primary scientific and technical achievements; references to detailed descriptions of the work (patents, papers, and reports) are also provided.

30 DIRECT ENERGY CONVERSION↗