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All sources NASA NTRS DOE OSTI

DOE OSTI2014

High-throughput prediction of eucalypt lignin syringyl/guaiacyl content using multivariate analysis: A comparison between mid-infrared, near-infrared, and Raman spectroscopies for model development

Background: In order to rapidly and efficiently screen potential biofuel feedstock candidates for quintessential traits, robust high-throughput analytical techniques must be developed and honed. The traditional methods of measuring lignin syringyl/guaiacyl (S/G) ratio can be laborious, involve hazardous reagents, and/or be destructive. Vibrational spectroscopy can furnish high-throughput instrumentation without the limitations of the traditional techniques. Spectral data from mid-infrared, near-infrared, and Raman spectroscopies was combined with S/G ratios, obtained using pyrolysis molecular beam mass spectrometry, from 245 different eucalypt and Acacia trees across 17 species. Iterations of spectral processing allowed the assembly of robust predictive models using partial least squares (PLS). Results: The PLS models were rigorously evaluated using three different randomly generated calibration and validation sets for each spectral processing approach. Root mean standard errors of prediction for validation sets were lowest for models comprised of Raman (0.13 to 0.16) and mid-infrared (0.13 to 0.15) spectral data, while near-infrared spectroscopy led to more erroneous predictions (0.18 to 0.21). Correlation coefficients (r) for the validation sets followed a similar pattern: Raman (0.89 to 0.91), mid-infrared (0.87 to 0.91), and near-infrared (0.79 to 0.82). These statistics signify that Raman and mid-infrared spectroscopy led to the most accurate predictions of S/G ratio in a diverse consortium of feedstocks. Conclusion: Eucalypts present an attractive option for biofuel and biochemical production. Given the assortment of over 900 different species of Eucalyptus and Corymbia , in addition to various species of Acacia , it is necessary to isolate those possessing ideal biofuel traits. This research has demonstrated the validity of vibrational spectroscopy to efficiently partition different potential biofuel feedstocks according to lignin S/G ratio, significantly reducing experiment and analysis time and expense while providing non-destructive, accurate, global, predictive models encompassing a diverse array of feedstocks.

09 BIOMASS FUELS↗

NASA NTRS1988

A menu of self-administered microcomputer-based neurotoxicology tests

This study examined the feasibility of repeated self-administration of a newly developed battery of mental acuity tests. Researchers developed this battery to be used to screen the fitness for duty of persons in at-risk occupations (astronauts, race car drivers), or those who may be exposed to environmental stress, toxic agents, or disease. The menu under study contained cognitive and motor tests implemented on a portable microcomputer including: a five-test core battery, lasting six minutes, which had demonstrable reliabilities and stability from several previous repeated-measures studies, and also 13 new tests, lasting 42 minutes, which had appeared in other batteries but had not yet been evaluated for repeated-measures implementation in this medium. Sixteen subjects self-administered the battery over 10 repeated sessions. The hardware performed well throughout the study and the tests appeared to be easily self-administered. Stabilities and reliabilities of the test from the core battery were comparable to those obtained previously under more controlled experimental conditions. Analyses of metric properties of the remaining 13 tests produced eight additional tests with satisfactory properties. Although the average retest reliability was high, cross-correlations between tests were low, indicating factorial richness. The menu can be used to form batteries of flexible total testing time which are likely to tap different mental processes and functions.

Kennedy, Robert S.↗

DOE OSTI2014

Detection of Cervical Cancer Biomarker Patterns in Blood Plasma and Urine by Differential Scanning Calorimetry and Mass Spectrometry

Improved methods for the accurate identification of both the presence and severity of cervical intraepithelial neoplasia (CIN) and extent of spread of invasive carcinomas of the cervix (IC) are needed. Differential scanning calorimetry (DSC) has recently been shown to detect specific changes in the thermal behavior of blood plasma proteins in several diseases. This methodology is being explored to provide a complementary approach for screening of cervical disease. The present study evaluated the utility of DSC in differentiating between healthy controls, increasing severity of CIN and early and advanced IC. Significant discrimination was apparent relative to the extent of disease with no clear effect of demographic factors such as age, ethnicity, smoking status and parity. Of most clinical relevance, there was strong differentiation of CIN from healthy controls and IC, and amongst patients with IC between FIGO Stage I and advanced cancer. The observed disease-specific changes in DSC profiles (thermograms) were hypothesized to reflect differential expression of disease biomarkers that subsequently bound to and affected the thermal behavior of the most abundant plasma proteins. The effect of interacting biomarkers can be inferred from the modulation of thermograms but cannot be directly identified by DSC. To investigate the nature of the proposed interactions, mass spectrometry (MS) analyses were employed. Quantitative assessment of the low molecular weight protein fragments of plasma and urine samples revealed a small list of peptides whose abundance was correlated with the extent of cervical disease, with the most striking plasma peptidome data supporting the interactome theory of peptide portioning to abundant plasma proteins. The combined DSC and MS approach in this study was successful in identifying unique biomarker signatures for cervical cancer and demonstrated the utility of DSC plasma profiles as a complementary diagnostic tool to evaluate cervical cancer health.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Real-space Green's function approach for intrinsic losses in x-ray spectra

Intrinsic inelastic losses in x-ray spectra originate from excitations in an interacting electron system due to a suddenly created core-hole. These losses characterize the features observed in x-ray photoemission spectra (XPS), as well as many-body effects such as satellites and edge-singularities in x-ray absorption spectra (XAS). However, they are usually neglected in practical calculations. As shown by Langreth these losses can be treated within linear response in terms of a cumulant Green's function in momentum space. Here we present a complementary ab initio real-space Green's function generalization of the Langreth cumulant in terms of the dynamically screened core-hole interaction W c (ω) and the independent particle response function. Here we find that the cumulant kernel β⁡(ω) is analogous to XAS, but with the transition operator replaced by the core-hole potential with monopole selection rules. The behavior reflects the analytic structure of the loss function, with peaks near the zeros of the dielectric function, consistent with delocalized quasiboson excitations. The approach simplifies when W c (ω) is localized and spherically symmetric. In conclusion, illustrative results and comparisons are presented for the electron gas, sodium, and some early transition metal compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2003

Mapping Near-Surface Salinization Using Long-wavelength AIRSAR

In May 1999, NASA's Jet Propulsion Laboratory acquired airborne synthetic aperture radar (AIRSAR) data over the Hatchel and Montague Test Sites in Texas. We analyzed P- and L-band polarimetric radar data from these AIRSAR missions to assess whether AIRSAR could be used as a rapid and remote platform for screening large areas at risk for near-surface soil and water salinization. Ongoing geological, geophysical, and hydrological studies at the Hatchel Test Site in Runnels County and the Montague Test Site in Montague County have demonstrated the utility of high-resolution airborne electromagnetic (EM) induction in mapping electrical conductivity changes that accompany shallow natural and oil-field related salinization at these sites in the Colorado and Red River basins. We compared AIRSAR and airborne EM data quantitatively by (1) selecting representative flight lines from airborne EM surveys of the Hatchel and Montague sites, (2) extracting measurement locations and apparent conductivities at the highest available EM frequency, (3) identifying and extracting all P- and L-band backscatter intensities for all locations within 5 m of an airborne EM measurement, and (4) examining the spatial and magnitude relationships between apparent conductivity and all radar polarization and polarization-ratio combinations. For both test sites, backscatter intensity in all individual P- and L-band polarizations was slightly negatively correlated with apparent conductivity. In most modes this was manifested as a decrease in the range and magnitude of backscatter intensity as apparent conductivity increased. Select single-band and cross-band polarization ratios exhibited somewhat higher correlation with apparent conductivity by partly diminishing the dominance of the vegetation contribution to V backscatter intensity. The highest correlation with conductivity was obtained using the L-band vertical- to cross-polarization ratio, the P-band vertical- to L-band cross-polarization ratio, and the P-band vertical-to cross-polarization ratio. These correlations were higher for the more arid (and less electrically conductive) Hatchel Test Site than they were for the Montague Test Site.

Paine, Jeffery G.↗

DOE OSTI2021

Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction

The adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo 2 C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional and a D3 Van der Waals corrections. The theoretical insight has been gained into atomic hydrogen interaction with Pt monolayer, supported on both molybdenum and well-studied tungsten carbide, and considering hydrogen surface coverage. Fundamental properties of Pt adlayer depend on the support, affecting hydrogen evolution activity of the resulting systems. At low hydrogen coverage all systems, with the exception of Pt supported on the molybdenum-terminated Mo 2 C, adsorb H comparably to a pristine Pt(111) surface and their high activity for the hydrogen evolution reaction is predicted. Additionally, at higher coverages supported Pt monolayers interact with atomic hydrogen unlike the Pt(111), suggesting that the activity of the supported and unsupported platinum toward hydrogen evolution reaction have different origins. Furthermore, the position of the supported platinum monolayers on the volcano curve is a function of the surface coverage, more so than for extended metal surfaces. Therefore, hydrogen surface coverage is a key variable to understand the catalytic potential, approaching towards an improved model for screening of electrocatalytic systems.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Solvation effects on the band edge positions of photocatalysts from first principles

The band edge positions of photocatalysts relative to the redox potentials of water play an important role in determining the efficiency of photoelectrochemical cells. These band positions depend on the structure of the solid–liquid interface, but direct ab initio molecular dynamics calculations of these interfaces, while expected to be accurate, are too computationally demanding for high-throughput materials screening. Thus rapid theoretical screening of new photocatalyst materials requires simplified continuum solvation models that are suitable for treating solid–liquid interfaces. In this paper, we evaluate the accuracy of the recently developed CANDLE and SaLSA continuum solvation models for predicting solvation effects on the band positions of several well-studied surfaces [Si(111), TiO 2 (110), IrO 2 (110) and WO 3 (001)] in water. We find that the solvation effects vary considerably, ranging from <0.5 eV for hydrophobic surfaces, 0.5–1 eV for many hydrophilic oxide surfaces, to ~2 eV for oxygen-deficient surfaces. The solvation model predictions are in excellent agreement (within ~0.1 eV) with ab initio molecular dynamics results where available, and in good agreement (within ~0.2–0.3 eV) with experimental measurements. We also predict the energetics for surface oxygen vacancies and their effect on the band positions of the hydrated WO 3 (001) surface, leading to an explanation for why the solvation shift observed experimentally is substantially larger than predicted for the ideal surface. Finally, based on the correlation between solvation shift and the type of surface and solvent, we suggest approaches to engineer the band positions of surfaces in aqueous and non-aqueous solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

NUCLEAR ENERGY SYSTEM COST MODELING

The U.S. Department of Energy’s Fuel Cycle Technologies (FCT) Program is preparing to perform an evaluation of the full range of possible Nuclear Energy Systems (NES) in 2013. These include all practical combinations of fuels and transmuters (reactors and sub-critical systems) in single and multi-tier combinations of burners and breeders with no, partial, and full recycle. As part of this evaluation, Levelized Cost of Electricity at Equilibrium (LCAE) ranges for each representative system will be calculated. To facilitate the cost analyses, the 2009 Advanced Fuel Cycle Cost Basis Report is being amended to provide up-to-date cost data for each step in the fuel cycle, and a new analysis tool, NE-COST, has been developed. This paper explains the innovative “Island” approach used by NE-COST to streamline and simplify the economic analysis effort and provides examples of LCAE costs generated. The Island approach treats each transmuter (or target burner) and the associated fuel cycle facilities as a separate analysis module, allowing reuse of modules that appear frequently in the NES options list. For example, a number of options to be screened will include a once-through uranium oxide (UOX) fueled light water reactor (LWR). The UOX LWR may be standalone, or may be the first stage in a multi-stage system. Using the Island approach, the UOX LWR only needs to be modeled once and the module can then be reused on subsequent fuel cycles. NE-COST models the unit operations and life cycle costs associated with each step of the fuel cycle on each island. This includes three front-end options for supplying feedstock to fuel fabrication (mining/enrichment, reprocessing of used fuel from another island, and/or reprocessing of this island’s used fuel), along with the transmuter and back-end storage/disposal. Results of each island are combined based on the fractional energy generated by each islands in an equilibrium system. The cost analyses use the probability distributions of key parameters and employs Monte Carlo sampling to arrive at an island’s cost probability density function (PDF). When comparing two NES to determine delta cost, strongly correlated parameters can be cancelled out so that only the differences in the systems contribute to the relative cost PDFs. For example, one comparative analysis presented in the paper is a single stage LWR-UOX system versus a two-stage LWR-UOX to LWR-MOX system. In this case, the first stage of both systems is the same (but with different fractional energy generation), while the second stage of the UOX to MOX system uses the same type transmuter but the fuel type and feedstock sources are different. In this case, the cost difference between systems is driven by only the fuel cycle differences of the MOX stage.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1998

Chicken (Gallus domesticus) inner ear afferents

Neurons from the vestibular (VG) and the statoacoustic (SAG) ganglion of the chick (Gallus domesticus) were evaluated histologically and morphometrically. Embryos at stages 34 (E8 days), 39 (E13 days) and 44 (E18 days) were sacrificed and temporal bones microdissected. Specimens were embedded in JB-4 methacrylate plastic, and stained with a mixture of 0.2% toluidine blue (TB) and 0.1% basic Fuschin in 25% ethanol or with a mixture of 2% TB and 1% paraphenylenediamine (PDA) for axon and myelin measurement study. Images of the VIIIth nerve were produced by a V150 (R) color imaging system and the contour of 200-300 neuronal bodies (perikarya) was traced directly on a video screen with a mouse in real time. The cross-sectional area of VG perikarya was 67.29 micrometers2 at stage 34 (E8), 128.46 micrometers2 at stage 39 (E13) and 275.85 micrometers2 at stage 44 (E18). The cross-sectional area of SAG perikarya was 62.44 micrometers2 at stage 34 (E8), 102.05 micrometers2 at stage 39 (E13) and 165.02 micrometers2 at stage 44 (E18). A significant cross-sectional area increase of the VG perikarya between stage 39 (E13) and stage 44 (E18) was determined. We randomly measured the cross-sectional area of myelin and axoplasm of hatchling afferent nerves, and found a correspondence between axoplasmic and myelin cross-sectional area in the utricular, saccular and semicircular canal nerve branches of the nerve. The results suggest that the period between stage 34 (E8) and 39 (E13) is a critical period for afferent neuronal development. Physiological and behavioral vestibular properties of developing and maturing hatchlings may change accordingly. The results compliment previous work by other investigators and provide valuable anatomical measures useful to correlate physiological data obtained from stimulation of the whole nerve or its parts.

NASA Discipline Neuroscience↗

DOE OSTI2014

Experimental sloshing pressure impacts in ensemble domain: Transient and stationary statistical characteristics

The present paper focuses on the analysis of impact pressure registrations from repeated model scale sloshing experiments under harmonic rotational excitation. A series of more than 100 experiments, each one encompassing more than 100 impact events, has been conducted seeking the highest feasible repeatability. Different excitation periods, that cover the main features of the impact dynamics, have been considered in a preliminary screening, describing the main features of the impact dynamics. Since, even under a nominally deterministic excitation, the pressure at each impact is characterized by a high variability, a statistical approach is used treating the impact pressure as a stochastic process. For one selected excitation period, the statistical analysis focuses on the ensemble distribution of the maximum pressure during each impact event. Particular attention is given to the evolution of such distributions, in order to detect the variations in the statistical characteristics of the process. This is achieved by, first, identifying the presence and the length of the transient phase and, second, by characterizing the process at stationary state. The statistics of impact pressure for different peaks are discussed mostly in the ensemble domain. Linking the latter with the time domain analysis is made by checking that the problem can be considered “practically ergodic.” The “practical ergodicity” of the process is dealt with by checking to what extent steady state ensemble statistical information can be obtained from a single long run experiment. Statistical checks for correlation and independence of maximum impact pressures are also carried out to test the hypothesis of independent identically distributed random variables. The method of analysis presented in this paper through the considered example case is general in nature and is considered to be highly portable. In particular, it is considered to allow for a more thorough understanding of non-deterministic events such as those considered herein, by looking at them from a sound statistical perspective. The thorough description of the whole experimental setup makes the presented data suitable for comparison purposes and for validation of theoretical/numerical approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Pressure-tuned quantum criticality in the antiferromagnetic Kondo semimetal CeNi 2–δ As 2

The easily tuned balance among competing interactions in Kondo-lattice metals allows access to a zero-temperature, continuous transition between magnetically ordered and disordered phases, a quantum-critical point (QCP). Indeed, these highly correlated electron materials are prototypes for discovering and exploring quantum-critical states. Theoretical models proposed to account for the strange thermodynamic and electrical transport properties that emerge around the QCP of a Kondo lattice assume the presence of an indefinitely large number of itinerant charge carriers. Here, we report a systematic transport and thermodynamic investigation of the Kondo-lattice system CeNi 2–δ As 2 (δ ≈ 0.28) as its antiferromagnetic order is tuned by pressure and magnetic field to zero-temperature boundaries. These experiments show that the very small but finite carrier density of ~0.032 e – /formular unit in CeNi 2–δ As 2 leads to unexpected transport signatures of quantum criticality and the delayed development of a fully coherent Kondo-lattice state with decreasing temperature. Here, the small carrier density and associated semimetallicity of this Kondo-lattice material favor an unconventional, local-moment type of quantum criticality and raises the specter of the Nozières exhaustion idea that an insufficient number of conduction-electron spins to separately screen local moments requires collective Kondo screening.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Development of a Pressure-Fed Rocket Engine Using Hydrogen Peroxide and JP-8

A pressure-fed rocket engine using hydrogen peroxide and JP-8 was designed and demonstrated for upper stage space transportation applications. The engine utilizes silver plated screen catalyst to decompose 85% hydrogen peroxide (by weight). The decomposed high-temperature gas causes the JP-8 to auto-ignite and undergo chemical reaction. An ablative chamber using silica phenolic was used as the combustion chamber. The present effort includes catalyst development, injector evaluation, and chamber char and erosion characterization. Wagonwheel-type distribution and support plates were used in the catalyst bed design to reduce pressure drop, to increase active area, and to avoid flow channeling. Various fuel injection and mixing approaches were investigated and the combustion efficiency was in the range from 89 to 98%, depending on injector design and operating conditions. Fuel film cooling, up to 40% of the total fuel flow, was found to be ineffective with the current engine configuration. A ring injector was selected because of the satisfactory performance and its low cost. The char and erosion rates were determined through hot-fire tests. The char depth was found to be a function of axial distance, which was related to the progress of chemical reaction. Correlation of the char and erosion rates was developed as a design database for future applications,

Wu, P.-K.↗

NASA NTRS2003

Structural Anomalies Detected in Ceramic Matrix Composites Using Combined Nondestructive Evaluation and Finite Element Analysis (NDE and FEA)

Most reverse engineering approaches involve imaging or digitizing an object and then creating a computerized reconstruction that can be integrated, in three dimensions, into a particular design environment. The rapid prototyping technique builds high-quality physical prototypes directly from computer-aided design files. This fundamental technique for interpreting and interacting with large data sets is being used here via Velocity2 (an integrated image-processing software, ref. 1) using computed tomography (CT) data to produce a prototype three-dimensional test specimen model for analyses. A study at the NASA Glenn Research Center proposes to use these capabilities to conduct a combined nondestructive evaluation (NDE) and finite element analysis (FEA) to screen pretest and posttest structural anomalies in structural components. A tensile specimen made of silicon nitrite (Si3N4) ceramic matrix composite was considered to evaluate structural durability and deformity. Ceramic matrix composites are being sought as candidate materials to replace nickel-base superalloys for turbine engine applications. They have the unique characteristics of being able to withstand higher operating temperatures and harsh combustion environments. In addition, their low densities relative to metals help reduce component mass (ref. 2). Detailed three-dimensional volume rendering of the tensile test specimen was successfully carried out with Velocity2 (ref. 1) using two-dimensional images that were generated via computed tomography. Subsequent, three-dimensional finite element analyses were performed, and the results obtained were compared with those predicted by NDE-based calculations and experimental tests. It was shown that Velocity2 software can be used to render a three-dimensional object from a series of CT scan images with a minimum level of complexity. The analytical results (ref. 3) show that the high-stress regions correlated well with the damage sites identified by the CT scans and the experimental data. Furthermore, modeling of the voids collected via NDE offered an analytical advantage that resulted in more accurate assessments of the material s structural strength. The top figure shows a CT scan image of the specimen test section illustrating various hidden structural entities in the material and an optical image of the test specimen considered in this study. The bottom figure represents the stress response predicted from the finite element analyses (ref .3 ) for a selected CT slice where it clearly illustrates the correspondence of the high stress risers due to voids in the material with those predicted by the NDE. This study is continuing, and efforts are concentrated on improving the modeling capabilities to imitate the structural anomalies as detected.

Abdul-Aziz, Ali↗

DOE OSTI2023

Structure of Charge Density Waves in La1.875Ba0.125CuO4

Although charge-density wave (CDW) correlations exist in several families of cuprate superconductors, they exhibit substantial variation in CDW wavevector and correlation length, indicating a key role for CDW-lattice interactions. We investigated this interaction in La1.875Ba0.125CuO4 using single crystal x-ray diffraction to collect a large number of CDW peak intensities, and determined the Cu and La/Ba atomic distortions induced by the formation of CDW order. Within the CuO2 planes, the distortions involve a periodic modulation of the Cu-Cu spacing along the direction of the ordering wave vector. The charge ordering within the copper-oxygen layer induces an out-of-plane breathing modulation of the surrounding lanthanum layers, which leads to a related distortion on the adjacent copper-oxygen layer. Our result implies that the CDW-related structural distortions do not remain confined to a single layer but rather propagate an appreciable distance through the crystal. This leads to overlapping structural modulations, in which CuO2 planes exhibit distortions arising from the orthogonal CDWs in adjacent layers as well as distortions from the CDW within the layer itself. We attribute this striking effect to the weak c-axis charge screening in cuprates and suggest this effect could help couple the CDW between adjacent planes in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Genetics and Genomics of Pathogen Resistance in Switchgrass (Final Report)

This project was funded by DOE under Grant no. DE-SC0016108. Originally approved for the 2016-2019 period, two no-cost extensions were solicited and approved, which prolonged the lifespan through July 2021. This final report informs on the results obtained so far from the research implemented. The research hinged on integrating genomics (genomic selection, RNAseq, virus-plant interactions) with classical genetics (conventional breeding) to incorporate durable resistance to fungal (rust) and viral (mosaic) diseases in switchgrass (Panicum virgatum) populations being bred for bioenergy. Higher biomass yield, higher quality (low lignin content), and durable disease resistance are key features to make lignocellulosic switchgrass feedstocks economically competitive and sustainable. Genomic selection is being applied on three generations of a switchgrass population derived from crossing two ecotypes (Kanlow as lowland female and Summer as upland male) with differential performance in terms of biomass yield and quality, disease resistance, and winter survivability. Target populations were screened for rust and mosaic in field and/or lab and phenotyped for biomass yield and quality traits. Genetic analyses were applied across generations to capture the joint inheritance of the targeted traits and predict breeding values for parents and progeny with greater accuracy. Parental and a panel of different switchgrass populations were genotyped with the DArTseq technology to develop SNP (0, 1, 2) and in-silico (presence/absence) DArT markers. Rust inoculations techniques were developed and applied successfully on switchgrass. The original populations (Kanlow and Summer) were sequenced with RNAseq to capture the gene expression profiles across sequential time-points and appraise the basis of greater resistance in the Kanlow vs the Summer ecotype. Constructs of PMV and sPMV mosaic virus were assembled and tested first on proso millet to find the best protocol to use later on switchgrass. Results from the preliminary analyses indicate that 1) ample additive genetic variation is available for selection and improving this inter-ecotypic population for yield, quality, and disease traits, 2) significant gains are to be expected with the genetic correlations being favorable between yield and lignin content and between yield and disease ratings, 3) substantial differences exist in the genetic regions controlling rust resistance in the two ecotypes, 4) co-infection with PMV isolates from Nebraska and its satellite from Kansas elicit severe mosaic symptoms, and 5) two different genetic systems are responsible for imparting resistance to rust and virus in switchgrass.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Faraday rotation measure synthesis of intermediate redshift quasars as a probe of intervening matter

There is evidence that magnetized material along the line of sight to distant quasars is detectable in the polarization properties of the background sources. The polarization properties appear to be correlated with the presence of intervening Mg ii absorption, which is thought to arise in outflowing material from star forming galaxies. In order to investigate this further, we have obtained high spectral resolution polarization measurements, with the Very Large Array and the Australia Telescope Compact Array, of a set of 49 unresolved quasars for which we have high quality optical spectra. These enable us to produce a Faraday Depth spectrum for each source, using Rotation Measure (RM) Synthesis. Our new independent radio data confirms that interveners are strongly associated with depolarization. We characterize the complexity of the Faraday Depth spectrum using a number of parameters and show how these are related, or not, to the depolarization and to the presence of Mg ii absorption along the line of sight. We argue that complexity and structure in the Faraday Depth distribution likely arise from both intervening material and intrinsically to the background source and attempt to separate these. We find that the strong radio depolarization effects associated with intervening material at redshifts out to z≈1 arise from inhomogeneous Faraday screens producing a dispersion in RM across individual sources of around 10 rad m{sup −2}. This is likely produced by disordered fields with strengths of at least 3 μG.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

An experimental investigation on the characteristics of heat pipes with annular type composite wick structure

Here, an experimental investigation has been conducted on the hydraulic characteristics of annular type wick structures for heat pipes. An experimental facility which can measure porosity, permeability, and effective pore radius of the wick structures in a vacuum condition is established. Nine different types of multi-layered (6 layers in total) composite screen meshes are characterized. Based on the measurement results, a wick structure composed of one layer of 100×100 mesh, three layers of 400×400 mesh, and two layers of 60×60 mesh is determined to have the highest permeability to effective pore radius ratio $(K/r_{eff})$ and was selected as a targeted sample. The wick-to-wall gap effect on the hydraulic characteristics of annular type wick structure is also investigated by measuring the permeability and effective pore radius of the sample wick structure with varying gap widths. The result shows that the permeability increases as the gap increases from 0 mm to 1.2 mm. After a peak at 1.2 mm, the permeability decreases as the gap increases and converges to the value of the case measured without a wall structure. The effective pore radius becomes smaller as the gap increases, making a peak at a gap distance of 1.2 mm. This result implies that there is an optimal point in gap distance which is determined to be 1.2 mm for the selected composite mesh structure. A capillary limitation correlation with a multiplying factor which explains the enhanced performance of the wick due to the gap is suggested. An annular wick type heat pipe is constructed and tested. The capillary limitation of the heat pipe showed good agreement with the suggested correlation.

42 ENGINEERING↗

DOE OSTI2024

Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain

The binding affinity of nicotinoids to the binding residues of the a4ß2 variant of the nicotinic acetylcholine receptor (nAChR) was identified as a strong predictor of the nicotinoid’s addictive character. Using ab-iniito calculations for model binding pockets of increasing size comprising of 3, 6, and 14 amino acids (3AA, 6AA, and 14AA) that are derived from the crystal structure, the differences in binding affinity of 6 nicotinoids, namely nicotine (NIC), nornicotine (NOR), anabasine (ANB), anatabine (ANT), myosmine (MYO), and cotinine (COT) were correlated to their previously reported doses required for increases in intracranial self-stimulation (ICSS) thresholds, a metric for their addictive function. By employing the many body decomposition, the differences in the binding affinities of the various nicotinoids could be attributed mainly to the proton exchange energy between the Pyridine and non-Pyridine rings of the nicotinoids and the interactions between them and a handful of proximal amino acids, namely Trp156, Trpß57, Tyr100, and Tyr204. Interactions between the guest nicotinoid and the amino acids of the binding pocket were found to be mainly classical in nature, except for those between the nicotinoid and Trp156. The larger pockets were found to model binding structures more accurately and predicted the addictive character of all nicotinoids while smaller models, which are more computationally feasible, would only predict the addictive character of nicotinoids that are similar to nicotine. Here, the present study identifies the binding affinity of the guest nicotinoid to the host binding pocket as a strong descriptor of the nicotinoid’s addiction potential and as such it can be employed as a fast screening technique for the potential addiction of nicotine analogs.

60 APPLIED LIFE SCIENCES↗