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DOE OSTI2018

A bacterial flavin‐dependent oxidoreductase that captures carbon dioxide into biomass

Atmospheric carbon dioxide is used as a carbon source for building biomass in plants and photosynthetic microbes. Non‐photosynthetic processes that also fix carbon dioxide have more recently been discovered. This research focuses on a microbial mechanism for coupling acetone to CO 2 to make a central metabolite, acetoacetate. The key reaction is catalyzed by NADPH‐2‐ketopropyl‐coenzyme M oxidoreductase/carboxylase (2‐KPCC), a bacterial enzyme that is part of the flavin and cysteine‐disulfide containing oxidoreductase family (DSORs) which are best known for reducing metallic or disulfide substrates. Our research asks: how has nature repurposed a DSOR to, uniquely, break a C‐S bond and then trap and fix CO 2 ? 2‐KPCC lacks a conserved, catalytically essential acid‐base histidine possessed by all other DSOR enzymes, having instead a phenylalanine (F501) at the same position. Mutagenesis showed that a F501H mutant has a similar rate of catalytic turnover; however, the product is acetone instead of acetoacetate (Figure 1). We hypothesized that F501 is important for both the reductive half reaction – which generates the reactive, C‐S bond breaking form of the active site – and for the oxidative half, in which an enolacetone intermediate reacts with either the correct (CO 2 ) or incorrect (H + ) electrophile. In this study, we used real‐time and spectroscopic methods to examine the reductive half reaction. In typical DSORs, this reaction generates a Cys/FAD charge transfer species. However, we showed that 2‐KPCC generates an electronically unique form of the active site, in which the flavin is oxidized and a pair of active site histidines are reduced and protonated. We hypothesize that this form of the active site generates the substrate‐reactive Cys in a more nucleophilic form, where it is capable of cleaving relatively strong C‐S bonds. The resulting enolacetone carbanion is an extremely potent nucleophile that is capable of directly attacking CO 2 . Research on 2‐KPCC and other biological CO 2 fixation methods adds to our arsenal of strategies for carbon dioxide capture and use. Support or Funding Information DOE:DE‐FG02‐04ER15563 This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Mattice, Jenna↗

DOE OSTI2011

Gravitational wave extraction in simulations of rotating stellar core collapse

We perform simulations of general relativistic rotating stellar core collapse and compute the gravitational waves (GWs) emitted in the core-bounce phase of three representative models via multiple techniques. The simplest technique, the quadrupole formula (QF), estimates the GW content in the spacetime from the mass-quadrupole tensor only. It is strictly valid only in the weak-field and slow-motion approximation. For the first time, we apply GW extraction methods in core collapse that are fully curvature based and valid for strongly radiating and highly relativistic sources. These techniques are not restricted to weak-field and slow-motion assumptions. We employ three extraction methods computing (i) the Newman-Penrose (NP) scalar {Psi}{sub 4}, (ii) Regge-Wheeler-Zerilli-Moncrief master functions, and (iii) Cauchy-characteristic extraction (CCE) allowing for the extraction of GWs at future null infinity, where the spacetime is asymptotically flat and the GW content is unambiguously defined. The latter technique is the only one not suffering from residual gauge and finite-radius effects. All curvature-based methods suffer from strong nonlinear drifts. We employ the fixed-frequency integration technique as a high-pass waveform filter. Using the CCE results as a benchmark, we find that finite-radius NP extraction yields results that agree nearly perfectly in phase, but differ in amplitude by {approx}1%-7% at core bounce, depending on the model. Regge-Wheeler-Zerilli-Moncrief waveforms, while, in general, agreeing in phase, contain spurious high-frequency noise of comparable amplitudes to those of the relatively weak GWs emitted in core collapse. We also find remarkably good agreement of the waveforms obtained from the QF with those obtained from CCE. The results from QF agree very well in phase and systematically underpredict peak amplitudes by {approx}5%-11%, which is comparable to the NP results and is certainly within the uncertainties associated with core collapse physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Field-Emission Properties of Vertically Aligned Carbon Nanotube Cathodes of Varying Geometries

This work characterizes the bulk emission properties of carbon nanotube (CNT) forest cathodes fabricated with various geometries. Geometries explored include dense nanotube forests of varying height grown on 5×5 mm silicon (Si) substrates and discrete, patterned CNT pillars fabricated using UV photolithography. Dense forests heights ranged from 526 μ m to 1.41 mm, with packing fraction for dense forest calculated to be 4e10 nanotubes/cm2 based on an average nanotube separation distance of 100 nm for fixed growth dense forests. Patterned sample micro pillar heights ranged from 47 to 393 μ m with pillar widths on tested samples ranging from 250 to 270 μ m . Properties explored include emission current, turn-on field, and emission current performance over time. A parallel plate electron beam diode with a 100- μ m A-K gap and an automated test apparatus were developed to provide a configurable experiment that provides accurate and repeatable measurements for dc, dc sweep, and timed performance testing. Operating voltages for the voltage sweeps spanned from 0 to −350 V. Furthermore, testing has shown evidence of a hysteresis effect on the emission current tied to the applied field history as well as shifting of the turn-on field magnitude throughout the testing period, suggesting a conditioning effect during use. Three separate emission regions in the I–V curves during sweep testing have also been observed. In the geometric study, dense forests and patterned samples were sweep tested up to a peak applied voltage of −250 V, with the taller samples generally performing better. Currents produced in the geometric study from the dense forest emitters ranged from 36.8 to 572.34 μ A , with current densities ranging from 15 to 2.29 mA/cm2. Currents produced from the patterned micropillar emitters ranged from 39.4 to 317.51 μ A , with current densities ranging from 67 to 3 mA/cm2. DC time testing s...

36 MATERIALS SCIENCE↗

DOE OSTI2024

Establishing reference ranges for circulating biomarkers of drug‐induced liver injury in healthy human volunteers 1

Aims The potential of mechanistic biomarkers to improve prediction of drug‐induced liver injury (DILI) and hepatic regeneration is widely acknowledged. We sought to determine reference intervals for new biomarkers of DILI and regeneration, as well as to characterize their natural variability and impact of diurnal variation. Methods Serum samples from 227 healthy volunteers were recruited as part of a cross‐sectional study; of these, 25 subjects had weekly serial sampling over 3 weeks, while 23 had intensive blood sampling over a 24h period. Alanine aminotransferase (ALT), MicroRNA‐122 (miR‐122), High Mobility Group Box‐1 (HMGB1), total Keratin‐18 (K18), caspase‐cleaved Keratin‐18 (ccK18), Glutamate Dehydrogenase (GLDH) and Macrophage Colony‐Stimulating Factor‐1 (CSF‐1) were assayed. Results Reference intervals were established for each biomarker based on the 97.5% quantile (90% CI) following the assessment of fixed effects in univariate and multivariable models. Intra‐individual variability was found to be non‐significant, and there was no significant impact of diurnal variation. Conclusion Reference intervals for novel DILI biomarkers have been described. An upper limit of a reference range might represent the most appropriate mechanism to utilize these data. These data can now be used to interpret data from exploratory clinical DILI studies and to assist their further qualification as required by regulatory authorities.

Jorgensen, Andrea L. [Department of Health Data Sc↗

DOE OSTI2012

The maximum clique enumeration problem: algorithms, applications, and implementations

Background: The maximum clique enumeration (MCE) problem asks that we identify all maximum cliques in a finite, simple graph. MCE is closely related to two other well-known and widely-studied problems: the maximum clique optimization problem, which asks us to determine the size of a largest clique, and the maximal clique enumeration problem, which asks that we compile a listing of all maximal cliques. Naturally, these three problems are N P -hard, given that they subsume the classic version of the N P -complete clique decision problem. MCE can be solved in principle with standard enumeration methods due to Bron, Kerbosch, Kose and others. Unfortunately, these techniques are ill-suited to graphs encountered in our applications. We must solve MCE on instances deeply seeded in data mining and computational biology, where high-throughput data capture often creates graphs of extreme size and density. MCE can also be solved in principle using more modern algorithms based in part on vertex cover and the theory of fixed-parameter tractability (FPT). While FPT is an improvement, these algorithms too can fail to scale sufficiently well as the sizes and densities of our datasets grow. Results: An extensive testbed of benchmark graphs are created using publicly available transcriptomic datasets from the Gene Expression Omnibus (GEO). Empirical testing reveals crucial but latent features of such high-throughput biological data. In turn, it is shown that these features distinguish real data from random data intended to reproduce salient topological features. In particular, with real data there tends to be an unusually high degree of maximum clique overlap. Armed with this knowledge, novel decomposition strategies are tuned to the data and coupled with the best FPT MCE implementations. Conclusions: Several algorithmic improvements to MCE are made which progressively decrease the run time on graphs in the testbed. Frequently the final runtime improvement is several orders of magnitude. As a result, instances which were once prohibitively time-consuming to solve are brought into the domain of realistic feasibility.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Extension of the PINN diffusion model to k-eigenvalue problems

This paper extends our recent work on the Physics-Informed Neural Networks (PINN) approach for the fixed source diffusion models and applies it to the diffusion theory based k-eigenvalue problems. To make the PINN equitable for the eigenvalue problems, we introduce a novel integral regularization term to the loss function in the framework, and allow the direct inference of the principal eigenvalue and the associated eigenfunction. The regularization term enforces a pre-defined value on the integration of the model predictions, and this value can be directly related to a physical property of the system. We also introduce an additional learnable parameter to approximate the principal eigenvalue. As a proof of principle, we solve the one-group two-dimensional k-eigenvalue neutron diffusion equation in this work. We then provide two numerical examples to demonstrate the applicability of the PINN approach. In each example, we solve the k-eigenvalue diffusion equation in a multi-region configuration constrained with a set of Robin boundary conditions for generality. We use a FEM solution based on the power-iteration method to verify the results of the PINN solution. The results showed relative percentage error in the predicted eigenvalue of about 0.77% and about 1.2% for example 1 and example 2, respectively. The mean absolute error in the predicted flux for example 1 is ∼ 0.002 and for example 2 is ∼ 0.0024. These results indicate some preliminary successes of the PINN application to k-eigenvalue problems. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Electron Accelerator Lattice Design for LHeC with Permanent Magnets

We present a new ’green energy’ approach to the Energy Recovery Linac (ERL) the future Electron Ion Collider at LHeC using single beam line made of very strong focusing combined function permanent magnets and the Fixed Field Alternating Linear Gradient (FFA-LG) principle. We are basing our design on recent very successful commissioning results of the Cornell University and Brookhaven National Laboratory ERL Test Accelerator-CBETA.

Trbojevic, D.↗

DOE OSTI2026

BNF Radar b1 Data Processing Report: Spring 2025

The U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) User Facility supports atmospheric science through an integrated network of fixed and mobile observatories. These facilities collect continuous and campaign-based observations of atmospheric properties, with the goal of improving the representation of clouds, aerosols, precipitation, and radiation in Earth system models. The Bankhead National Forest (BNF) site, established as an ARM Mobile Facility (AMF) on 1 October 2024, is situated in a forested region of northern Alabama. Its strategic location in a southeastern U.S. environment characterized by complex terrain, diverse land cover, and frequent convective storms provides a valuable opportunity to examine coupled land-atmosphere processes under natural variability.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1973

Martian surface coordinates

Methods and results are presented for primary and secondary triangulation of the Martian surface. The primary network is based on multiphotograph stereophotogrammetry in which the pictures are rotated around fixed centers; these centers are provided as spacecraft stations from the tracking data. The computations use the latest Mars spin axis determined by Mariner 9 experiments and the new first meridian passing through a small crater, Airy-O, seen on Mariner 9 imagery. The secondary triangulation is performed in the map plane using rectified pictures as map fragments, assumed to be of correct shape. Primary positions are given.

Davies, M. E.↗

NASA NTRS1973

Martian surface coordinates.

This paper presents methods and results for primary and secondary triangulation of the Martian surface. The primary network is based on multiphotograph stereophotogrammetry in which the pictures are rotated around fixed centers; these centers are provided as spacecraft stations from the tracking data. The computations use the latest Mars spin axis determined by Mariner 9 experiments and the new first meridian passing through a small crater, Airy-0, seen on Mariner 9 imagery. The secondary triangulation is performed in the map plane using rectified pictures as map fragments, assumed to be of correct shape. In this paper, 1205 primary positions are given.

Davies, M. E.↗

NASA NTRS1974

Optimal compensator structure for linear time-invariant plant with inaccessible states

The problem is considered of designing an optimal linear time-invariant dynamic compensator for the regulation of an n-th order linear time-invariant plant with m independent outputs. The initial plant state is characterized by its first and second moments, and the cost is usual quadratic infinite-time penalty on the state and control, averaged over the initial plant and compensator states. The compensator is based on a minimal-order Luenberger observer and consequently has fixed dimension n-m. Necessary and sufficient conditions are derived for optimality of the compensator gains. The optimal compensator is shown to be unique if the plant has a particular canonical form, and, in general, for any arbitrary plant, the class of all optimal compensators is precisely determined.

Blanvillain, P. J. P.↗

NASA NTRS1977

Toxicity of Pyrolysis Gases from Elastomers

The toxicity of the pyrolysis gases from six elastomers was investigated. The elastomers were polyisoprene (natural rubber), styrene-butadiene rubber (SBR), ethylene propylene diene terpolymer (EPDM), acrylonitrile rubber, chlorosulfonated polyethylene rubber, and polychloroprene. The rising temperature and fixed temperature programs produced exactly the same rank order of materials based on time to death. Acryltonitrile rubber exhibited the greatest toxicity under these test conditions; carbon monoxide was not found in sufficient concentrations to be the primary cause of death.

Hilado, Carlos J.↗

NASA NTRS1977

Effect of heating rate on toxicity of pyrolysis gases from some elastomers

The effect of heating rate on the toxicity of the pyrolysis gases from six elastomers was investigated, using a screening test method. The elastomers were polyisoprene (natural rubber), styrene-butadiene rubber (SBR), ethylene propylene diene terpolymer (EPDM), acrylonitrile rubber, chlorosulfonated polyethylene rubber, and polychloroprene. The rising temperature and fixed temperature programs produced exactly the same rank order of materials based on time to death. Acrylonitrile rubber exhibited the greatest toxicity under these test conditions, and carbon monoxide was not found in sufficient concentrations to be the primary cause of death.

Hilado, C. J.↗

NASA NTRS1982

Bubble migration inside a liquid drop in a space laboratory

The design of experiments in materials processing for trials on board the Shuttle are described. Thermocapillary flows will be examined as an aid to mixing in the formation of glasses. Acoustically levitated molten glass spheres will be spot heated to induce surface flow away from the hot spot to induce mixing. The surface flows are also expected to cause internal convective motion which will drive entrained gas bubbles toward the hot spot, a process also enhanced by the presence of thermal gradients. The method is called fining, and will be augmented by rotation of the sphere to cause bubble migration toward the axes of rotation to form one large bubble which is more easily removed. Centering techniques to fix the maximum centering accuracy will also be tried. Ground-based studies of bubble migration in a rotating liquid and in a temperature gradient in a liquid drop are reviewed.

Annamalai, P.↗

NASA NTRS1991

Noninertial coordinate time: A new concept affecting time standards, time transfers, and clock synchronization

Relativity compensations must be made in precise and accurate measurements whenever an observer is accelerated. Although many believe the Earth-centered frame is sufficiently inertial, accelerations of the Earth, as evidenced by the tides, prove that it is technically a noninertial system for even an Earth-based observer. Using the constant speed of light, a set of fixed remote clocks in an inertial frame can be synchronized to a fixed master clock transmitting its time in that frame. The time on the remote clock defines the coordinate time at that coordinate position. However, the synchronization procedure for an accelerated frame is affected, because the distance between the master and remote clocks is altered due to the acceleration of the remote clock toward or away from the master clock during the transmission interval. An exact metric that converts observations from noninertial frames to inertial frames was recently derived. Using this metric with other physical relationships, a new concept of noninertial coordinate time is defined. This noninertial coordinate time includes all relativity compensations. This new issue raises several timekeeping issues, such as proper time standards, time transfer process, and clock synchronization, all in a noninertial frame such as Earth.

Steven D. Deines↗

NASA NTRS1994

On the application of under-decimated filter banks

Maximally decimated filter banks have been extensively studied in the past. A filter bank is said to be under-decimated if the number of channels is more than the decimation ratio in the subbands. A maximally decimated filter bank is well known for its application in subband coding. Another application of maximally decimated filter banks is in block filtering. Convolution through block filtering has the advantages that parallelism is increased and data are processed at a lower rate. However, the computational complexity is comparable to that of direct convolution. More recently, another type of filter bank convolver has been developed. In this scheme, the convolution is performed in the subbands. Quantization and bit allocation of subband signals are based on signal variance, as in subband coding. Consequently, for a fixed rate, the result of convolution is more accurate than is direct convolution. This type of filter bank convolver also enjoys the advantages of block filtering, parallelism, and a lower working rate. Nevertheless, like block filtering, there is no computational saving. In this article, under-decimated systems are introduced to solve the problem. The new system is decimated only by half the number of channels. Two types of filter banks can be used in the under-decimated system: the discrete Fourier transform (DFT) filter banks and the cosine modulated filter banks. They are well known for their low complexity. In both cases, the system is approximately alias free, and the overall response is equivalent to a tunable multilevel filter. Properties of the DFT filter banks and the cosine modulated filter banks can be exploited to simultaneously achieve parallelism, computational saving, and a lower working rate. Furthermore, for both systems, the implementation cost of the analysis or synthesis bank is comparable to that of one prototype filter plus some low-complexity modulation matrices. The individual analysis and synthesis filters have complex coefficients in the DFT filter banks but have real coefficients in the cosine modulated filter banks.

Lin, Y.-P.↗

NASA NTRS2001

Density Fluctuation in Asymmetric Nozzle Plumes and Correlation with Far Field Noise

A comparative experimental study of air density fluctuations in the unheated plumes of a circular, 4-tabbed-circular, chevron-circular and 10-lobed rectangular nozzles was performed at a fixed Mach number of 0.95 using a recently developed Rayleigh scattering based technique. Subsequently, the flow density fluctuations are cross-correlated with the far field sound pressure fluctuations to determine sources for acoustics emission. The nearly identical noise spectra from the baseline circular and the chevron nozzles are found to be in agreement with the similarity in spreading, turbulence fluctuations, and flow-sound correlations measured in the plumes. The lobed nozzle produced the least low frequency noise, in agreement with the weakest overall density fluctuations and flow-sound correlation. The tabbed nozzle took an intermediate position in the hierarchy of noise generation, intensity of turbulent fluctuation and flow-sound correlation. Some of the features in the 4-tabbed nozzle are found to be explainable in terms of splitting of the jet in a central large core and 4 side jetlets.

Panda, J.↗

NASA NTRS2007

Methods of Attenuation Correction for Dual-Wavelength and Dual-Polarization Weather Radar Data

In writing the integral equations for the median mass diameter and number concentration, or comparable parameters of the raindrop size distribution, it is apparent that the forms of the equations for dual-polarization and dual-wavelength radar data are identical when attenuation effects are included. The differential backscattering and extinction coefficients appear in both sets of equations: for the dual-polarization equations, the differences are taken with respect to polarization at a fixed frequency while for the dual-wavelength equations, the differences are taken with respect to frequency at a fixed polarization. An alternative to the integral equation formulation is that based on the k-Z (attenuation coefficient-radar reflectivity factor) parameterization. This-technique was originally developed for attenuating single-wavelength radars, a variation of which has been applied to the TRMM Precipitation Radar data (PR). Extensions of this method have also been applied to dual-polarization data. In fact, it is not difficult to show that nearly identical equations are applicable as well to dualwavelength radar data. In this case, the equations for median mass diameter and number concentration take the form of coupled, but non-integral equations. Differences between this and the integral equation formulation are a consequence of the different ways in which attenuation correction is performed under the two formulations. For both techniques, the equations can be solved either forward from the radar outward or backward from the final range gate toward the radar. Although the forward-going solutions tend to be unstable as the attenuation out to the range of interest becomes large in some sense, an independent estimate of path attenuation is not required. This is analogous to the case of an attenuating single-wavelength radar where the forward solution to the Hitschfeld-Bordan equation becomes unstable as the attenuation increases. To circumvent this problem, the equations can be expressed in the form of a final-value problem so that the recursion begins at the far range gate and proceeds inward towards the radar. Solving the problem in this way traditionally requires estimates of path attenuation to the final gate: in the case of orthogonal linear polarizations, the attenuations at horizontal and vertical polarizations (same frequency) are required while in the dual-wavelength case, attenuations at the two frequencies (same polarization) are required.

Meneghini, R.↗