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NASA NTRSDate not supplied

Fan Noise Predictions of the NASA Source Diagnostic Test using Unsteady Simulations with LAVA Part II - Tonal and Broadband Noise Assessment

The NASA Source Diagnostic Test (SDT) campaign experimental data is used for validation of a sliding mesh technique recently implemented within the Launch, Ascent, and Vehicle Aerodynamics computational framework for time-accurate simulation of rotating fans. The far-field acoustics are analyzed in this work, building upon the aerodynamic validation studies previously published in Part I. Two modeling approaches are explored: the unsteady Reynolds-averaged Navier Stokes (uRANS) with the negative Spalart-Allmaras (SA-neg) turbulence model closure, and a hybrid Reynolds-averaged Navier Stokes/large-eddy simulation (RANS/LES) paradigm employing a zonal detached-eddy simulation (ZDES) closure with enhanced shielding protection. Two convective flux scheme approaches with different dissipation properties are also explored with ZDES. The Ffowcs-Williams and Hawkings (FW-H) permeable surface approach is used for propagation of the near-field acoustics to the far-field microphone locations. This work analyzes the low-speed (approach) condition, characterized by a fan rotation speed of 7808 rotations-per-minute (RPM). Three different grid levels ranging between 200 million and 1.1 billion grid points are considered. Results show good prediction of the broadband noise levels at sideline angles ranging between 70° and 110°. The forward arc observers show an under-prediction of the overall sound pressure levels (OASPL) even at the fine grid level. A breakdown of the inlet and exhaust contributions reveals a steep drop-off in the broadband noise levels past a blade-passing frequency (BPF) of 1.5, potentially caused by a lack of resolved small-scale turbulent fluctuations in the interstage region. Past 110° the OASPL are over-predicted by up to 10 dB due to an over-prediction of the low-frequency broadband noise levels in the aft arc. The detuning of BPF2 caused by small deviations in the blade stagger angle around the wheel is captured, and a corresponding decrease in the sound power level for this cut-on tone is observed.

AATT↗
DOE OSTI2021

Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically at fast rates. Using voltage-dependent cluster expansion models, we predict the charge storage performance of MXene pseudocapacitors for a range of electrode compositions. M 3 C 2 O 2 electrodes based on group-VI transition metals have up to 80% larger areal energy densities than prototypical titanium-based (e.g., Ti 3 C 2 O 2 ) MXene electrodes. We attribute this high pseudocapacitance to the Faradaic voltage windows of group-VI MXene electrodes, which are predicted to be 1.2 to 1.8 times larger than those of titanium-based MXenes. The size of the pseudocapacitive voltage window increases with the range of oxidation states that are accessible to the MXene transition metals. Here, by similar mechanisms, the presence of multiple ions in the solvent (Li + and H + ) leads to sharp changes in the transition-metal oxidation states and can significantly increase the charge capacity of MXene pseudocapacitors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ultracompact hybrid stars consistent with multimessenger astrophysics

In this work, we consider the consequences of phase transition in dense QCD on the properties of compact stars and implications for the observational program in gravitational wave and x-ray astrophysics. The key underlying assumption of our modeling is a strong first-order phase transition past the point where the hadronic branch of compact stars reaches the two-solar mass limit. Furthermore, our analysis predicts ultracompact stars with very small radii—in the range of 6–9 km—living on compact star sequences that are entirely consistent with the current multimessenger data. We show that sequences featuring two-solar mass hadronic stars consistent with radio-pulsar observations are also consistent with the inferences of large radii for massive neutron stars by NICER x-ray observations of neutron stars and the small radii predicted by gravitational waves analysis of the binary neutron star inspiral event GW170817 for our models that feature a strong first-order QCD phase transition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

iPHoP: An integrated machine learning framework to maximize host prediction for metagenome-derived viruses of archaea and bacteria

The extraordinary diversity of viruses infecting bacteria and archaea is now primarily studied through metagenomics. While metagenomes enable high-throughput exploration of the viral sequence space, metagenome-derived sequences lack key information compared to isolated viruses, in particular host association. Different computational approaches are available to predict the host(s) of uncultivated viruses based on their genome sequences, but thus far individual approaches are limited either in precision or in recall, i.e., for a number of viruses they yield erroneous predictions or no prediction at all. Here, we describe iPHoP, a two-step framework that integrates multiple methods to reliably predict host taxonomy at the genus rank for a broad range of viruses infecting bacteria and archaea, while retaining a low false discovery rate. Based on a large dataset of metagenome-derived virus genomes from the IMG/VR database, we illustrate how iPHoP can provide extensive host prediction and guide further characterization of uncultivated viruses.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2009

Investigating Response from Turbulent Boundary Layer Excitations on a Real Launch Vehicle using SEA

Statistical Energy Analysis (SEA) response has been fairly well anchored to test observations for Diffuse Acoustic Field (DAF) loading by others. Meanwhile, not many examples can be found in the literature anchoring the SEA vehicle panel response results to Turbulent Boundary Layer (TBL) fluctuating pressure excitations. This deficiency is especially true for supersonic trajectories such as those required by this nation s launch vehicles. Space Shuttle response and excitation data recorded from vehicle flight measurements during the development flights were used in a trial to assess the capability of the SEA tool to predict similar responses. Various known/measured inputs were used. These were supplemented with a range of assumed values in order to cover unknown parameters of the flight. This comparison is presented as "Part A" of the study. A secondary, but perhaps more important, objective is to provide more clarity concerning the accuracy and conservatism that can be expected from response estimates of TBL-excited vehicle models in SEA (Part B). What range of parameters must be included in such an analysis in order to land on the conservative side in response predictions? What is the sensitivity of changes in these input parameters on the results? The TBL fluid structure loading model used for this study is provided by the SEA module of the commercial code VA One.

Harrison, Phillip↗
DOE OSTI2022

Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water

We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long-range Coulomb interactions and for a well-chosen reference system with short-range intermolecular interactions. Analyzing results using concepts from Local Molecular Field (LMF) theory and the recently proposed AI-based analysis tool “State predictive information bottleneck” (SPIB), we show that the system with short-range interactions can accurately reproduce the transition rate for the dissociation process, the dynamics for moving between the underlying metastable states, and the transition state ensemble. Contributions from long-range interactions can be largely neglected for these processes because long-range forces from the direct interionic Coulomb interactions are almost completely canceled (>90%) by those from solvent interactions over the length scale where the transition takes place. Thus, for this important monovalent ion-pair system, short-range forces alone are able to capture detailed consequences of the collective solvent motion, allowing the use of physically suggestive and computationally efficient short-range models for the dissociation event. Here, we believe that the framework here should be applicable to disentangling mechanisms for more complex processes such as multivalent ion disassociation, where previous work has suggested that long-range contributions may be more important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Unstructured Grid Euler Method Assessment for Longitudinal and Lateral/Directional Stability Analysis of the HSR Reference H Configuration at Transonic Speeds

Transonic Euler computations, based on unstructured grid methodology, are performed for a proposed High Speed Civil Transport (HSCT) configuration, designated as the Reference H configuration within the High Speed Research (HSR) Program. The predicted results are correlated with appropriate experimental wind-tunnel data for the baseline configuration with and without control surface deflections for a range of angle of attack at M(sub infinity) = 0.95. Good correlations between the predictions and measured data have been obtained for the longitudinal aerodynamic characteristics of the baseline configuration. The incremental effects in the longitudinal aerodynamic characteristics due to horizontal rail deflections as well as wing leading-edge and trailing-edge flap deflections have also been predicted reasonably well. Computational results and correlations with data are also presented for the lateral and directional stability characteristics for a range of angle of attack at a constant sideslip angle as well as a range of sideslip angles at a constant angle of attack. In addition, the results are presented to assess the computational method performance and convergence characteristics.

Ghaffari, Farhad↗
DOE OSTI2023

Localized keyhole pore prediction during laser powder bed fusion via multimodal process monitoring and X-ray radiography

Systematic fault detection and control during laser powder bed fusion (L-PBF) has been a long-standing objective for system manufacturers and researchers in the additive manufacturing (AM) industry. This manuscript investigates a data fusion approach for detection of keyhole porosity formation during laser irradiation of Ti-6Al-4V substrates by concurrent recording of thermally induced optical emission measured using both off-axis and coaxial photodiode sensors, and acoustic emission. Subsurface defect formation was monitored via high-speed synchrotron X-ray imaging at 20,000 frames per second, enabling temporal registration of keyhole pore formation events to the monitoring signals at a resolution of 50 µs. We developed data fusion machine learning (ML) models for localized prediction of keyhole pore formation at various time scales ranging from 0.5 ms to 2 ms. The signal segments were featurized using two independent approaches: (1) power spectral density (PSD) and (2) highly comparative time series analysis (HCTSA) framework. The extracted features from different sensor modalities were fused together to construct a multimodal feature space and sequential feature selection was used to determine the most informative features for training the ML models. The predictive performance was evaluated for three classifying algorithms: Support Vector Machine (SVM), K-Nearest Neighbor (KNN), and Gaussian Naive Bayes (GNB). As a result, pore formation events were predicted with up to 0.95 F1-score, 1.0 recall and 0.94 accuracy. The most heavily weighted features indicate that model performance is chiefly governed by the acoustic monitoring signal, with a secondary contribution from the optical emission sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning

Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.

Fourier transform infrared spectroscopy↗
NASA NTRS1986

Far infrared absorption of N2-H2 gaseous mixtures

The rototranslational absorption spectrum of N2-H2 gaseous mixtures has been measured at five different temperatures from 298 to 90 K in the frequency range 80-850/cm. The absorption spectra due to N2-H2 interactions have been analyzed considering only the quadrupolar induction mechanism. With this assumption, the experimental data are fairly well accounted for, thereby providing a procedure for predicting the N2-H2 spectrum over a wide temperature range.

Codastefano, P.↗
NASA NTRS1979

Predictability of upper-atmospheric density and composition

Empirical models of upper-atmospheric density and composition are employed in a number of areas, ranging from basic research in atmospheric and ionospheric physics to practical applications in satellite ephemeris prediction. Such models are based on various kinds of data sets and have varying levels of complexity, strengths, and weaknesses. The characteristics of several of the widely used models are described and studies in which the predictions of these models were compared with observational data are reviewed. The relative advantages and limitations of the models in current use are discussed as well as ways in which the models might be improved.

Straus, J. M.↗
NASA NTRS1977

Kinetics data for diffusion of outgas species from RTV 560

A detailed analytical and experimental study was made of the outgassing behavior of RTV 560 silicone rubber. The four outgas species which predominate in the temperature range of 285 K to 425 K were separately identified. The initial concentration of these species in the parent material and their bulk volatilities were determined. The diffusion coefficients and activation energy for diffusion of the two major species were deduced from outgassing rate data. It is shown that by using these data in a diffusion theory model, the outgassing rates of these major species can be predicted for arbitrary geometry and any temperature within the range studied.

Liu, C. K.↗
DOE OSTI2020

Progress Toward Simulating Departure from Nucleate Boiling at High-Pressure Applications with Selected Wall Boiling Closures

Recently, a Eulerian-based two-fluid computational fluid dynamics (CFD) framework with a wall heat flux partitioning approach has been intensively investigated for departure from nucleate boiling (DNB) simulation under the U.S. Department of Energy–funded Consortium for Advanced Simulation of Light Water Reactors (CASL) program. Understanding of the DNB characteristics over a range of pressurized water reactor–like operating conditions and accurate prediction of boiling crisis in the nuclear power system have been grand challenges because of the large impact of DNB on reactor safety and operational economics. The ultimate goal of this task in the CASL program is to introduce a robust multiphase CFD–based DNB modeling framework that is capable of characterizing an entire boiling history in which the wall boiling mode experiences the following through multiple stages of heat transfer mode: (1) single-phase convective heat transfer, (2) nucleate boiling heat transfer, and (3) identification of the departure of nucleate boiling. To validate the CASL boiling model, we have benchmarked simulated DNB over three different flow channel configurations (pipe flow, 5 × 5 fuel bundle with mixing vane tests, and 5 × 5 fuel bundle without mixing vane tests) against experimental measurements, and the validation result with open literature is reported. The DNB detection criteria in the simulation are checked by monitoring the peak wall temperature, wall dryout factor, and net energy balance. In addition to the DNB performance test, some preliminary sensitivity results on closure model selection are reported to address the prediction capability of local void profile against measurements. The boiling simulation tested in this study exhibits a maximum deviation of 24% from the measured DNB value in a high-pressure (i.e., 138 bars) subcooled pipe flow test. The ranges of operating conditions are as follows: 1650 to 2650 kg/m 2 ·s for mass flux and 8.5 to 96 K for subcooled inlet temperature. The deviation is even reduced to 7% when the subcooled temperature is less than 40 K. Besides accuracy, base practice guidelines for DNB detection criteria are tested by monitoring three simulation variables: (1) maximum wall temperature, (2) wall dryout factor (i.e., K-value), and (3) energy balance. Numerical robustness of DNB simulation is largely achieved in most of the validation test except for a few high subcooled test cases.

42 ENGINEERING↗
NASA NTRS2011

Computational Analysis of the Large Scale Low-Boom Supersonic Inlet

This presentation describes two computational fluid dynamic (CFD) analyses done in support of a supersonic inlet test performed at NASA Glenn Research Center in the fall of 2010. The large-scale-low-boom supersonic inlet was designed for a small supersonic aircraft that would cruise at a Mach number of 1.6. It uses an axisymmetric, external compression spike to reduce the Mach number to 0.65 at the fan face. The inlet was tested in the 8x6 supersonic wind tunnel at NASA GRC using conventional pressure probes, pressure sensitive paint, and high-speed schlieren. Two CFD analyses of the inlet were performed before the test, and compared to the experimental data afterwards. Both analyses used the WIND-US code. First, an axisymmetric analysis of the inlet, diffuser, cold pipe, and mass flow plug was performed to predict the performance of the entire system in the wind tunnel. Then a 3-D analysis of the inlet with all its interior struts was performed to predict details of the flow field and effects of angle of attack. Test results showed that the inlet had excellent performance, with a peak total pressure recovery of 96 percent, and a buzz point far outside the engine operating range. The computations agreed very well with the data, with predicted recoveries within 0.3 - 0.5 points of the measurements.

Chima, ROdrick V.↗
DOE OSTI2025

Role of pore dilation in molecular transport through the nuclear pore complex: Insights from polymer scaling theory

The nuclear pore complex (NPC), a channel within the nuclear envelope filled with intrinsically disordered proteins, regulates the transport of macromolecules between the nucleus and the cytoplasm. Recent studies have highlighted the NPC’s ability to adjust its diameter in response to the membrane tension, underscoring the importance of exploring how variations in pore size influence molecular transport through the NPC. In this study, we investigated the relationship between pore size and transport rate and proposed a mathematical model describing this connection. We began by theoretically analyzing how the pore size scales with the characteristic dimensions of the mesh-like structure within the pore. By introducing key assumptions about how the meshwork structure influences molecular diffusion, we derived a mathematical expression for the transport rate based on the size of the pore and the transported molecules. To validate our model, we conducted Brownian dynamics simulations using a coarse-grained representation of the NPC. These simulations, performed across a range of pore sizes, demonstrated strong agreement with our model’s predictions, confirming its accuracy and applicability. Our model is specifically tailored for small-to-medium-sized molecules, approximately 5 nanometers in size, making it relevant to a wide range of transcription factors and signaling molecules. It also extends to molecules with weak and transient interactions with FG-Nups, such as importin-β. By presenting this model formula, our study offers a quantitative framework for analyzing the effects of pore dilation on nucleocytoplasmic transport.

Biochemistry & Molecular Biology↗
DOE OSTI2026

Optimizing resource allocation in Miscanthus breeding via sparse testing designs for genomic prediction

Phenotyping high-biomass perennial crops is laborious and the rate of genetic gain in conventional perennial crop breeding programs is typically low. So, it is especially important to identify methods that produce efficiency gains in the breeding process. Miscanthus is a C4 perennial grass with favorable characteristics for producing biomass as a feedstock for biofuels and diverse bio-based products. Increasing biomass yield will increase profitability and environmental benefits, so it is a key target for Miscanthus breeding. In addition, the identification of well-adapted genotypes across a wide range of environmental conditions requires the establishment of multi-environment trials (METs). Sparse testing is a genomic prediction-based strategy that reduces the phenotyping costs in METs by selecting a subset of genotypes to evaluate in a subset of environments and then predicts the performance of the unobserved genotype-environment combinations. A Miscanthus sacchariflorus (MSA) population comprising 336 genotypes observed across three environments was analyzed implementing sparse testing designs. Three prediction models considering main effects (environments, genotypes, genomic) and interaction effects (genotype-by-environment; G×E interaction) were implemented for forecasting dry biomass yield (YDY), total culm (TCM), average internode length (AIL), and culm node number (CNN). Multiple calibration sets based on different compositions and sizes were considered to evaluate performance in terms of the predictive ability (PA) and the mean square error (MSE) for a fixed testing set size. The training set size ranged from 52 to 112 to predict a fixed set of 224 unobserved genotypes across all three environments. The results showed that the model accounting for G×E interaction consistently presented the highest PA and the lowest MSE: for CNN (PA: ~0.77, MSE: ~0.5) and YDY (PA: ~0.70, MSE: ~1.3) while for TCM and AIL these ranged from ~0.28 to 0.41 and ~1.3 to 4.3, respectively. Overall, varying training sets and allocation strategies did not affect PA and MSE, with 52 non-overlapping and 0 overlapping genotypes per environment as the optimal cost-effective allocation framework. This suggests that implementing sparse testing designs could significantly reduce phenotyping costs by fivefold, without compromising PA in breeding programs for perennial crops such as Miscanthus.

Miscanthus sacchariflorus (MSA)↗
DOE OSTI2020

Fine Root and Soil Organic Carbon Depth Distributions are Inversely Related Across Fertility and Rainfall Gradients in Lowland Tropical Forests

Humid tropical forests contain some of the largest soil organic carbon (SOC) stocks on Earth. Much of this SOC is in subsoil, yet variation in the distribution of SOC through the soil profile remains poorly characterized across tropical forests. We used a correlative approach to quantify relationships among depth distributions of SOC, fine root biomass, nutrients and texture to 1 m depths across 43 lowland tropical forests in Panama. The sites span rainfall and soil fertility gradients, and these are largely uncorrelated for these sites. We used fitted b parameters to characterize depth distributions, where b is a numerical index based on an asymptotic relationship, such that larger b values indicate greater concentrations of root biomass or SOC at depth in the profile. Root b values ranged from 0.82 to 0.95 and were best predicted by soil pH and extractable potassium (K) stocks. For example, the three most acidic (pH < 4) and Kpoor (< 20 g K m -2 ) soils contained 76 ± 5% of fine root biomass from 0 to 10 cm depth, while the three least acidic (pH > 6.0) and most K-rich (> 50 g K m -2 ) soils contained only 41 ± 9% of fine root biomass at this depth. Root b and SOC b values were inversely related, such that a large fine root biomass in surface soils corresponded to large SOC stocks in subsoils (50–100 cm). SOC b values were best predicted by soil pH and base cation stocks, with the three most base-poor soils containing 34 ± 8% of SOC from 50 to 100 cm depth, and the three most base-rich soils containing just 9 ± 2% of SOC at this depth. Nutrient depth distributions were not related to Root b or SOC b values. Here, these data show that large surface root biomass stocks are associated with large subsoil C stocks in strongly weathered tropical soils. Further studies are required to evaluate why this occurs, and whether changes in surface root biomass, as may occur with global change, could in turn influence SOC storage in tropical forest subsoils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Do we have globally representative data to understand soil processes?

Understanding and modeling soils and soil organic matter (SOM) are central to a variety of human needs, from food production to ecosystem management. Soil data have been collected for over a century, but the global spatial and process representativeness of soil data remains unclear. We assessed the representativeness of currently available soil data that could be used to understand a variety of SOM processes. We used 16 open-source soil databases and data from over 281,000 unique locations globally, categorizing the databases into three main data types necessary to understand SOM processes: soil carbon stocks and fluxes, mechanistic drivers of these stocks and fluxes, and soil carbon gain or loss potential. We found that stock and driver data have extensive global coverage. However, data on soil carbon gain or loss potential, particularly data describing change in soils over time such as time series data, are severely limited in their global coverage. We conclude that while significant strides have been made in measuring soil carbon stocks and fluxes, and their drivers, we are limited in global data related to changes in soils over time. Our recommendations for soil data generators are to ensure precise metadata reporting and prioritizing sampling in underrepresented areas like tropical, arctic, mountainous, wetland and arid regions. We also encourage designing revisit schemes that explicitly support change detection and reporting multi-modal datasets that can aid in model development. Targeted measurement of low coverage soil data types and regions is necessary for a range of applications including current and future biogeochemical predictions, and their management and policy implications.

carbon fluxes↗