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DOE OSTI2021

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

Predicting the diffusion coefficient of fluids under nanoconfinement is important for many applications including the extraction of shale gas from kerogen and product turnover in porous catalysts. Due to the large number of important variables, including pore shape and size, fluid temperature and density, and the fluid–wall interaction strength, simulating diffusion coefficients using molecular dynamics (MD) in a systematic study could prove to be prohibitively expensive. Here, we use machine learning models trained on a subset of MD data to predict the self-diffusion coefficients of Lennard-Jones fluids in pores. Our MD data set contains 2280 simulations of ideal slit pore, cylindrical pore, and hexagonal pore geometries. We use the forward feature selection method to determine the most useful features (i.e., descriptors) for developing an artificial neutral network (ANN) model with an emphasis on easily acquired features. Our model shows good predictive ability with a coefficient of determination (i.e., R 2 ) of ~0.99 and a mean squared error of ~2.9 × 10 –5 . Finally, we propose an alteration to our feature set that will allow the ANN model to be applied to nonideal pore geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

2D-Covalent Organic Frameworks with Interlayer Hydrogen Bonding Oriented through Designed Nonplanarity

We report the synthesis and characterization of a new class of 2D-covalent organic frameworks, called COFamides, whose layers are held together by amide hydrogen bonds. To accomplish this, we have designed monomers with a nonplanar structure that arises from steric crowding, forcing the amide side groups out of plane with the COF sheets orienting the hydrogen bonds between the layers. Here, the presence of these hydrogen bonds provides significant structural stabilization as demonstrated by comparison to control structures that lack hydrogen bonding capability, resulting in lower surface area and crystallinity. We have characterized both azine and imine-linked versions of these COFs, named COFamide-1 and -2, respectively, for their surface areas, pore sizes, and crystallinity. In addition to these more conventional characterization methods, we also used variable temperature infrared spectroscopy methods and van der Waals density functional calculations to directly observe the presence of hydrogen bonding.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nature of the Reactive Biferric Peroxy Intermediate P′ in the Arylamine Oxygenases and Related Binuclear Fe Enzymes

Binuclear nonheme iron enzymes activate O 2 to perform a wide range of chemical transformations. The process of O 2 activation typically involves a biferric peroxy-level intermediate P. It has been previously found that this intermediate undergoes further activation, either protonation or rearrangement to form P′ or further oxidation to form high-valent intermediates Q or X. Here, this study defines the structure of the P′ intermediate in the N-oxygenases CmlI (and AurF based on previous data) using nuclear resonance vibrational spectroscopy (NRVS) in conjugation with density functional theory (DFT) calculations. These results, combined with variable temperature variable field (VTVH) magnetic circular dichroism (MCD) spectroscopy on the 1-electron cryoreduced P′, define the structure of the P′ intermediate as a μ-1,2-hydroxoperoxo biferric site with a second hydroxide bridge. Reaction coordinate calculations demonstrate that single electron transfer (SET) is facilitated by protonation of the peroxo, activating its reductive cleavage, and that the additional hydroxide bridge does not impact this reaction. VTVH MCD studies further reveal that the hydroxide bridge is absent in the biferrous site, suggesting that during the O 2 reaction with the biferrous site, a water molecule forms the hydroxide bridge in providing the proton that activates the peroxide in P′ for reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Dynamics of Fungal and Bacterial Biomass Carbon in Natural Ecosystems: Site-level Applications of the CLM-Microbe Model

Explicitly representing microbial processes has been recognized as a key improvement to Earth system models for the realistic projections of soil carbon (C) and climate dynamics. The CLM-Microbe model builds upon the CLM4.5 and explicitly represents two major soil microbial groups, fungi and bacteria. Based on the compiled time-series data of fungal (FBC) and bacterial (BBC) biomass C from nine biomes, we parameterized and validated the CLM-Microbe model, and further conducted sensitivity analysis and uncertainty analysis for simulating C cycling. The model performance was evaluated with mean absolute error (MAE), root mean square error (RMSE), and coefficient of determination (R2) for relative change in FBC and BBC. The CLM-Microbe model is able to reasonably capture the seasonal dynamics of FBC and BBC across biomes, particularly for tropical/subtropical forest, temperate broadleaf forest, and grassland, with MAE < 0.49 for FBC and <0.36 for BBC and RMSE <0.52 FBC and <0.39 for BBC, while R2 values are relatively smaller in some biomes (e.g., shrub) due to small sample sizes. We found good consistencies between simulated and observed FBC (R 2 =0.70, P<0.001) and BBC (R 2 =0.26, P<0.05) on average across biomes, but the model is not able to fully capture the large variation in observed FBC and BBC. Sensitivity analysis shows the most critical parameters are turnover rate, carbon-to-nitrogen ratio of fungi and bacteria, and microbial assimilation efficiency. This study confirms that the explicit representation of soil microbial mechanisms enhances model performance in simulating C variables such as heterotrophic respiration and soil organic C density. The further application of the CLM-Microbe model would deepen our understanding of microbial contributions to the global C cycle.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

An Initial Microstructurally Informed Model of High Burnup Structure Formation in UO 2 Fuel

The microstructure of a UO 2 fuel pellet changes as burnup increases, impacting fuel performance. Predicting and characterizing high burnup structure (HBS) and dark zone formation is a key part of supporting burnup limit extensions for light water reactors. This paper describes a model developed through fitting radially resolved pellet data obtained from recently published microstructural characterization data. The model predicts grain size and grain character, in addition to pore density and size, with fitting dependencies on power history variables. Separately fitting power history variables to microstructural parameters allows for insight into the underlying physical phenomena for future model development. Additionally, experimental data have been correlated to an HBS fraction to facilitate the development of a model capable of predicting a total fuel restructured fraction at the engineering scale. In conclusion, this two-step approach provides a coupling from reactor power history to microstructural data to fractional HBS and creates a basis to model HBS-dependent parameters in a fuel performance code.

High burnup structure↗

DOE OSTI2018

Bayesian Static Parameter Estimation for Partially Observed Diffusions via Multilevel Monte Carlo

In this article we consider static Bayesian parameter estimation for partially observed diffusions that are discretely observed. We work under the assumption that one must resort to discretizing the underlying diffusion process, for instance, using the Euler--Maruyama method. Given this assumption, we show how one can use Markov chain Monte Carlo (MCMC) and particularly particle MCMC [C. Andrieu, A. Doucet, and R. Holenstein, J. R. Stat. Soc. Ser. B Stat. Methodol., 72 (2010), 269--342] to implement a new approximation of the multilevel (ML) Monte Carlo (MC) collapsing sum identity. Our approach comprises constructing an approximate coupling of the posterior density of the joint distribution over parameter and hidden variables at two different discretization levels and then correcting by an importance sampling method. The variance of the weights are independent of the length of the observed data set. The utility of such a method is that, for a prescribed level of mean square error, the cost of this MLMC method is provably less than i.i.d. sampling from the posterior associated to the most precise discretization. However the method here comprises using only known and efficient simulation methodologies. Finally, the theoretical results are illustrated by inference of the parameters of two prototypical processes given noisy partial observations of the process: the first is an Ornstein--Uhlenbeck process and the second is a more general Langevin equation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Polarimetric Radar Relations for Quantification of Snow Based on Disdrometer Data

Abstract Accurate measurements of snow amounts by radar are very difficult to achieve. The inherent uncertainty in radar snow estimates that are based on the radar reflectivity factor Z is caused by the variability of snow particle size distributions and snow particle density as well as the large diversity among snow growth habits. In this study, a novel method for snow quantification that is based on the joint use of radar reflectivity Z and specific differential phase KDP is introduced. An extensive dataset of 2D-video-disdrometer measurements of snow in central Oklahoma is used to derive polarimetric relations for liquid-equivalent snowfall rate S and ice water content IWC in the forms of bivariate power-law relations S = and along with similar relations for the intercept N0s and slope Λs of the exponential snow size distribution. The physical basis of these relations is explained. Their multipliers are sensitive to variations in the width of the canting angle distribution and to a lesser extent the particles’ aspect ratios and densities, whereas the exponents are practically invariant. This novel approach is tested against the S(Z) relation using snow disdrometer measurements in three geographical regions (Oklahoma, Colorado, and Canada). Significant improvement in snow estimates relative to the traditional Z-based methods is demonstrated.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Discovery of 15 A-F Main Sequence Pulsating Star Candidates

Delta Scuti stars, spanning spectral types A to F with masses between 1.5 and 2.5 solar masses, exhibit a complex mix of radial and non-radial pressure modes. This study focuses on 15 Delta Scuti, Gamma Doradus, and Hybrid candidate stars using TESS satellite photometry data with a time series of exposures ranging from 20 to 600 seconds across different sky regions. Employing the prewhitening technique via fast Fourier transforms, significant frequencies are extracted from light curves. Three approximation methods are used to estimate critical stellar parameters such as density, radius, and mass. This research also verifies the variability of these stars, which are currently not classified as variable in databases like SIMBAD.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Hybrid Star Models in the Light of New Multimessenger Data

Abstract Recent astrophysical mass inferences of compact stars HESS J1731-347 and PSR J0952-0607, with extremely small and large masses respectively, as well as the measurement of the neutron skin of Ca in the CREX experiment challenge and constrain the models of dense matter. We examine the concept of hybrid stars—objects containing quark cores surrounded by nucleonic envelopes—as models that account for these new data along with other inferences. We employ a family of 81 nucleonic equations of state (EOSs) with variable skewness and slope of symmetry energy at saturation density and a constant speed-of-sound EOS for quark matter. For each nucleonic EOS, a family of hybrid EOSs is generated by varying the transition density, the energy jump, and the speed of sound. These models are tested against the data from GW170817 and J1731-347, which favor low-density soft EOS and J0592-0607 and J0740+6620, which require high-density stiff EOS. The addition of J0592-0607's mass measurement to the constraints has no significant impact on the parameter space of the admissible EOS, but allows us to explore the potential effect of pulsars more massive than J0740+6620, if such exists. We then examine the occurrence of twin configurations and quantify the ranges of masses and radii that they can possess. It is shown that including J1731-347 data favors EOSs that predict low-mass twins with M ≲ 1.3 M ⊙ that can be realized if the deconfinement transition density is low. If combined with large speed of sound in quark matter such models allow for maximum masses of hybrid stars in 2.0–2.6 M ⊙ .

Astronomy & Astrophysics↗

NASA NTRS1972

Interrelated structure of high altitude atmospheric profiles

A preliminary development of a mathematical model to compute probabilities of thermodynamic profiles is presented. The model assumes an exponential expression for pressure and utilizes the hydrostatic law and equation of state in the determination of density and temperature. It is shown that each thermodynamic variable can be factored into the produce of steady state and perturbation functions. The steady state functions have profiles similar to those of the 1962 standard atmosphere while the perturbation functions oscillate about 1. Limitations of the model and recommendations for future work are presented.

Engler, N. A.↗

NASA NTRS1979

Electron temperatures and densities in the Venus ionosphere - Pioneer Venus orbiter electron temperature probe results

The Pioneer Venus orbiter electron temperature probe was used to obtain altitude profiles of electron temperature and density in the ionosphere of Venus. Elevated temperatures at times of low solar wind flux might indicate support for a certain model. According to this model, less than 5% of the solar wind energy is deposited at the ionopause and is conducted downward through an unmagnetized ionosphere to the region below 200 km where electron cooling to the neutral atmosphere proceeds rapidly. The patterns of electron temperatures and densities at higher solar wind fluxes are considered, the variability of the ionopause height in the late afternoon is noted, and the role of an induced magnetic barrier in the neighborhood of the ionopause is discussed.

Brace, L. H.↗

NASA NTRS1980

150 GHz observations of three radio galaxies

Radio galaxies were observed for the first time at 150 GHz. The central sources in Cyg A and 3C 111 were detected, as were the two radio lobes of Cyg A. No emission was found from the central source in 3C 236. The millimeter-wavelength emission from the central sources in Cyg A and 3C 111 is probably due in each case to a compact component that is optically thin to synchrotron radiation above about 35 GHz. These components are similar, although the compact component in 3C 111 is more luminous at both radio and X-ray wavelengths than the one in Cyg A. The 3C 111 central source was much weaker than anticipated on the basis of prior observations at 90 GHz, perhaps due to variability. Even at 150 GHz, there is no evidence of a high-frequency cutoff in the spectrum of the central source in Cyg A, and variability of this source also is expected. The flux densities of the Cyg A lobes are consistent with the power laws derived at lower frequencies, indicating that no steepening occurs in their spectra out to at least 150 GHz. There is no evidence for a compact, optically thick component in 3C 236.

Kafatos, M.↗

NASA NTRS1981

The generation mechanism for magnetosheath lion roars

The origin of lion roars, intense electromagnetic whistler-mode waves which occur throughout the magnetosheath, is investigated based on particle and field data obtained on the ISEE satellites. Analysis of the measured magnetic fields, plasma densities and plasma wave intensities during periods of lion roar emission reveals the lion roar bursts to be correlated with decreases in magnetic field intensity, while the plasma density exhibits a strong anticorrelation with the magnetic field variability during the bursts and the total plasma pressure remains essentially constant. Results indicate that the waves can originate by the cyclotron resonant instability with anisotropic magnetosheath electrons whenever the magnetic energy per particle falls to values comparable with the electron thermal energy. Variations in the magnetic energy appear to be associated with the hydromagnetic mirror instability which in turn is excited by a pressure anisotropy in the magnetosheath ion population.

Thorne, R. M.↗

NASA NTRS1986

Shuttle Tethered Aerothermodynamics Research Facility (STARFAC)

The Earth's atmosphere from 90 km to 200 km provides the last aerothermodynamics frontier. Present NASA programs which require but also can provide an understanding of the aerodynamics and aerothermodynamics of the free molecule and transition flows that exist at these altitudes are the Aeroassisted OTV, Entry Research Vehicle and the Tethered Satellite. Each of these programs provides a unique opportunity to do flight research in the rarefied upper atmosphere. However, the Tethered Satellite Program provides, because of its capability to obtain global, in-situ, steady state data, the greatest potential to: (1)define the performance of aerodynamic shapes as a function of environmental characteristics (free molecule, transition, slip flow regimes); (2)define the characteristics of the upper atmosphere and the global variability of properties such as composition temperature, pressure and density. Such data are required to accomplish the systematic development and verification of analytical prediction techniques required to support advance configuration designs.

Siemers, P. M.↗

NASA NTRS1991

Solar control of the earth's emission of energetic O(+)

Energetic (0.1-16 keV/e) O(+) data obtained in the earth's plasma sheet (between 10 and 23 RE) by an ion mass spectrometer on the ISEE-1 spacecraft are compared statistically with published data on the concurrent solar wind and IMF. The most strongly variable parameter of the plasma sheet O(+) is its density, which is found to be well correlated with certain solar wind parameters, especially with the solar wind flow speed and the IMF component perpendicular to the flow vector. When those two solar wind parameters are combined to form an electric field (-v x B), both the number density and the energy density of the O(+) are found to vary in proportion to the square of that electric field, on average, suggesting that the emission of energetic O(+) ions from the earth may be powered by that same field. Based on this and on the previously published correlation with solar activity, it is argued that the emission of O(+) is controlled by a combination of HF (ionizing) and quasi-static (accelerating) solar electromagnetic fields.

Lennartsson, W.↗

NASA NTRS1993

The Guitar nebula - A bow shock from a slow-spin, high-velocity neutron star

The discovery is reported of a prominent nebula produced by the motion of a high-velocity pulsar, PSR 2224 + 65, through partially neutral gas. The pulsar's transverse speed of over about 800 km/s makes it arguably the fastest known star in the Galaxy and guarantees that it will ultimately escape the Galactic potential well. A deep H-alpha image reveals a bright head and a giant limb-brightened 'body' whose variable width suggests that the ambient interstellar gas has density variations on length scales less than 0.1 pc. Thermalization of shock energy occurs at a rate of about 0.01 times the pulsar's spindown loss rate. These observations provide some insights into the likelihood of finding shocks around other pulsars and the use of nebulae to find high-velocity neutron stars either not acting as pulsars or with their radiation beamed away from the earth.

Cordes, James M.↗

NASA NTRS1999

Thermal and Mechanical Microspacecraft Technologies for X-2000 Future Deliveries

Thermal and mechanical technologies are an important part of the X-2000 Future Delivery (X-2000 FD) microspacecraft. A wide range of future space missions are expected to utilize the technologies and the architecture developed by the X-2000 FD. These technologies, besides being small in physical size, make the tiny spacecraft robust and flexible. The X2000 FD architecture is designed to be highly reliable and suitable for a wide range of missions such as planetary landers/orbiters/flybys, earth orbiters, cometary flybys/landers/sample returns, etc. One of the key ideas used in the development of these technologies and architecture is that several functions be in included in each of the thermal and mechanical elements. One of the thermal architecture being explored for the X-2000 FD microspacecraft is integrated thermal energy management of the complete spacecraft using a fluid loop. The robustness and the simplicity of the loop and the flexibility with which it can be integrated in the spacecraft have made it attractive for applications to X-2000 FD. Some of the thermal technologies to be developed as a part of this architecture are passive and active cooling loops, electrically variable emittance surfaces, miniature thermal switches, and specific high density electronic cooling technologies. In the mechanical area, multifunction architecture for the structural elements will be developed. The multifunction aspect is expected to substantially reduce the mass and volume of the spacecraft. Some of the technologies that will be developed are composite material panels incorporating electronics, cabling, and thermal elements in them. The paper to be presented at the 1999 conference, will describe the progress made so far in the microspacecraft thermal and mechanical technologies and approaches for the X2000 Future Deliveries microspacecraft.

Birur, Gaj↗

NASA NTRS1999

Thermal and Mechanical Microspacecraft Technologies for Deep Space Systems Program X2000 Future Deliveries

Thermal and mechanical technologies are an important part of the Deep Space Systems Technology (DSST) Program X2000 Future Deliveries (FD) microspacecraft. A wide range of future space missions are expected to utilize the technologies and the architecture developed by DSST FD. These technologies, besides being small in physical size, make the tiny spacecraft robust and flexible. The DSST FD architecture is designed to be highly reliable and suitable for a wide range of missions such as planetary landers/orbiters/flybys, earth orbiters, cometary flybys/landers/sample returns, etc. Two of the key ideas used in the development of thermal and mechanical technologies and architectures are: 1) to include several of the thermal and mechanical functions in any given single spacecraft element and 2) the architecture be modular so that it can easily be adapted to any of the future missions. One of the thermal architectures being explored for the DSST FD microspacecraft is the integrated thermal energy management of the complete spacecraft using a fluid loop. The robustness and the simplicity of the loop and the flexibility with which it can be integrated in the spacecraft have made it attractive for applications to DSST FD. Some of the thermal technologies to be developed as a part of this architecture are passive and active cooling loops, electrically variable emittance surfaces, miniature thermal switches, and specific high density electronic cooling technologies. In the mechanical area, multifunction architecture for the structural elements will be developed. The multifunction aspect is expected to substantially reduce the mass and volume of the spacecraft. Some of the technologies that will be developed are composite material panels incorporating electronics, cabling, and thermal elements in them. The paper describes the current state of the technologies and progress to be made in the thermal and mechanical technologies and approaches for the DSST Future Deliveries microspacecraft.

Birur, Gajanana C.↗