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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Nucleon and nuclear structure functions with nonperturbative and higher order perturbative QCD effects

We have studied the nucleon structure functions F EM iN (x,Q 2 ), i = 1, 2, by including contributions due to the higher order perturbative QCD effect up to next-to-next-to-leading order (NNLO) and the nonperturbative effects due to the kinematical and dynamical higher twist (HT) effects. The numerical results for F EM iN (x,Q 2 ) are obtained using Martin, Motylinski, Harland-Lang, Thorne 2014 NLO and NNLO nucleon parton distribution functions (PDFs). The dynamical HT correction has been included following the renormalon approach as well as the phenomenological approach, and the kinematical HT effect is incorporated using the works of Schienbein et al. These nucleon structure functions have been used as an input to calculate the nuclear structure functions F EM iN (x,Q 2 ). In a nucleus, the nuclear corrections arise because of the Fermi motion, binding energy, nucleon correlations, mesonic contribution, and shadowing and antishadowing effects. These nuclear corrections are taken into account in the numerical calculations to obtain the nuclear structure functions F EM iN (x,Q 2 ), for the various nuclear targets such as 12 C, 27 Al, 56 Fe, 64 Cu, 118 Sn, 197 Au, and 208 Pb which are of experimental interest. The effect of isoscalarity correction for nonisoscalar nuclear targets has also been studied. The results for the F EM iN (x,Q 2 ) are compared with nCTEQ nuclear PDFs parametrization as well as with the experimental results from JLab, SLAC, and NMC in the kinematic region of 0.1 ≤ x ≤ 0.8 for several nuclei. We have also calculated the ratio R A (x,Q 2 ) = F 2A (x,Q 2 )/2x F 1A (x,Q 2 ) in the moderate Q 2 region for various nuclei and compared the results with the available experimental data from JLab to examine the validity of the Callan-Gross relation in the nuclei. We also make predictions for the nuclear structure functions in 12 C, 64 Cu, and 197 Au in the kinematic region of the proposed experiment at JLab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons in a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Lattice QCD Calculations of Transverse-Momentum-Dependent Soft Function through Large-Momentum Effective Theory

The transverse-momentum-dependent (TMD) soft function is a key ingredient in QCD factorization of Drell-Yan and other processes with relatively small transverse momentum. We present a lattice QCD study of this function at moderately large rapidity on a 2 + 1 flavor CLS dynamic ensemble with a = 0.098 fm. We extract the rapidity-independent (or intrinsic) part of the soft function through a large-momentumtransfer pseudoscalar meson form factor and its quasi-TMD wave function using leading-order factorization in large-momentum effective theory. We also investigate the rapidity-dependent part of the soft function—the Collins-Soper evolution kernel—based on the large-momentum evolution of the quasi-TMD wave function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Lattice QCD Calculation of the Subtraction Function in Forward Compton Amplitude

The subtraction function plays a pivotal role in calculations involving the forward Compton amplitude, which is crucial for predicting the Lamb shift in muonic atoms, as well as the proton-neutron mass difference. In this Letter, we present a lattice QCD calculation of the subtraction function using two domain wall fermion gauge ensembles near the physical pion mass. We utilize a recently proposed subtraction point, demonstrating its advantage in mitigating statistical and systematic uncertainties by eliminating the need for ground-state subtraction. Our results reveal significant contributions from N⁢π intermediate states to the subtraction function. Incorporating these contributions, we compute the proton, neutron, and nucleon isovector subtraction functions at photon momentum transfer Q 2 ϵ[0,2] GeV 2 . For the proton subtraction function, we compare our lattice results with chiral perturbation theory prediction at low Q 2 and with the results from the perturbative operator-product expansion at high Q 2 . Finally, using these subtraction functions as input, we determine their contribution to two-photon exchange effects in the Lamb shift and isovector nucleon electromagnetic self-energy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors

Understanding, designing, and processing functional metal sulfides are significant challenges partially because of the high temperatures and pressures and the number of secondary phases encountered in these complex systems. In particular, the underlying thermochemical properties are not well understood that would allow prediction of equilibrium conditions and driving forces. In addition, obtaining accurate values for the energetics of metal sulfide systems is far from complete, suggesting application of density functional theory (DFT) calculations. Here, the results of an examination of 69 phases by DFT using 12 exchange-correlation (X-C) functionals indicate that (i) the key source of error in predicting the Gibbs energy of a phase is the enthalpy calculated at 0 K rather than entropy at finite temperatures from phonon calculations and (ii) an improved prediction of the thermodynamic properties at 0 K relies on the selected nonlocal X-C functional such as the hybrid potential. Regarding metal sulfides, we conclude from the present DFT results that (1) the secondary phase Cu 2 ZnSn 3 S 8 , associated with the desired photovoltaic material Cu 2 ZnSnS 4 , is not stable at 0 K, but it becomes slightly stable with increasing temperature (i.e., >800 K), primarily due to the vibrational entropy, which makes it difficult to be detected in a typical thin-film growth process; (2) the hybrid X-C functional improves the predicted energetics for most of the layered transition-metal disulfides such as TiS 2 , MoS 2 , and WS 2 , but not for the nonlayered RuS 2 , OsS 2 , and IrS 2 as well as the layered PdS 2 ; and (3) the formation of the solid-state electrolyte Na3PS4 is thermodynamically favored. We further conclude that accurate energetics as a function of temperature for the materials of interest is feasible to be achieved beyond the semilocal DFT calculations with the key being enthalpy predicted at 0 K.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

Here, we explore the potential of a data-driven approach to the design of exchange-correlation (xc) functionals. The approach, inspired by convolutional filters in computer vision and surrogate functions from optimization, utilizes convolutions of the electron density to form a feature space to represent local electronic environments and neural networks to map the features to the exchange-correlation energy density. These features are orbital free, and provide a systematic route to including information at various length scales. This work shows that convolutional descriptors are theoretically capable of an exact representation of the electron density, and proposes Maxwell-Cartesian spherical harmonic kernels as a class of rotationally invariant descriptors for the construction of machine learned functionals. The approach is demonstrated using data from the B3LYP functional on a number of small molecules containing C, H, O, and N along with a neural network regression model. The machine learned functionals are compared to standard physical approximations and the accuracy is assessed for the absolute energy of each molecular system as well as formation energies. The results indicate that it is possible to reproduce the exchange-correlation portion of B3LYP formation energies to within chemical accuracy using orbital-free descriptors with a spatial extent of 0.2 Å. The findings provide empirical insight into the spatial range of electron exchange, and suggest that the combination of convolutional descriptors and machine learning regression models is a promising framework for xc functional design, although challenges remain in obtaining training data and generating models consistent with pseudopotentials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗
DOE OSTI2021

Balanced stochastic versus deterministic assembly processes benefit diverse yet uneven ecosystem functions in representative agroecosystems

Ecological assembly processes, by influencing community composition, determine ecosystem functions of microbiomes. However, debate remains on how stochastic versus deterministic assembly processes influence ecosystem functions such as carbon and nutrient cycling. Towards a better understanding, we investigated three types of agroecosystems (the upland, paddy, and flooded) that represent a gradient of stochastic versus deterministic assembly processes. Carbon and nutrient cycling multifunctionality, characterized by nine enzymes associated with soil carbon, nitrogen, phosphorous and sulfur cycling, was evaluated and then associated with microbial assembly processes and cooccurrence patterns of vital ecological groups. Our results suggest that strong deterministic processes favour microorganisms with convergent functions (as in the upland agroecosystem), while stochasticity-dominated processes lead to divergent functions (as in the flooded agroecosystem). To benefit agroecosystems services, we speculate that it is critical for a system to maintain balance between its stochastic and deterministic assembly processes (as in the paddy agroecosystem). By doing so, the system can preserve a diverse array of functional traits and also allow for particular traits to flourish. To further confirm this speculation, it is necessary to develop a systematic knowledge beyond merely characterizing general patterns towards the associations among community assembly, composition, and ecosystem functions.

Liu, Wenjing↗
DOE OSTI2026

Linking Community‐Climate Disequilibrium to Ecosystem Function

Turnover in species composition often lags behind the pace of climate change, resulting in mismatches between climate and communities. However, the impact of these community‐climate disequilibria on ecosystem functions is rarely considered, and current methods for measuring disequilibria assume that species ranges were, until recently, in equilibrium with climate. Here, in this work, we develop a simple theoretical model to address both of these problems by linking community‐climate disequilibrium with ecosystem functioning. We show how disequilibrium can impair functioning in the near‐term even when climate change is expected to enhance functioning in the long‐term. Responses are most likely to change over time in communities where turnover is slow, the impact of disequilibrium counteracts the direct effects of climate on ecosystem function, and pre‐existing disequilibrium is large. These findings emphasise the importance of precise and unbiased estimates of community‐climate disequilibria for improving ecological forecasts. By fitting our model to time series of both climate and ecosystem function from a metacommunity simulation, we show the potential for community‐climate disequilibrium to be inferred without direct knowledge about species' distributions or climatic tolerances. We end by outlining a research agenda to apply dynamic disequilibrium concepts and test novel hypotheses across diverse ecosystems.

climate change↗
DOE OSTI2021

Functional Adaptation of LPS-affected Dentoalveolar Fibrous Joints in Rats

We report the functional interplay between cementum of the root and alveolar bone of the socket is tuned by a uniquely positioned 70–80 µm wide fibrous and lubricious ligament in a dentoalveolar joint (DAJ). In this study, structural and biomechanical properties of the DAJ, periodontal ligament space (PDL-space also known as the joint space), alveolar bone of the socket, and cementum of the tooth root that govern the biomechanics of a lipopolysaccharide (LPS)-affected DAJ were mapped both in space and time. The hemi-maxillae from 20 rats (4 control at 6 weeks of age, 4 control and 4 LPS-affected at 12 weeks of age, 4 control and 4 LPS-affected at 16 weeks of age) were investigated using a hybrid technique; micro-X-ray computed tomography (5 µm resolution) in combination with biomechanical testing in situ. Temporal variations in bone and cementum volume fractions were evaluated. Trends in mineral apposition rates (MAR) in additional six Sprague Dawley rats (3 controls, 3 LPS-affected) were revealed by transforming spatial fluorochrome signals to functional growth rates (linearity factor - RW) of bone, dentin, and cementum using a fast Fourier transform on fluorochrome signals from 100-µm hemi-maxillae sections. An overall change in LPS-affected DAJ biomechanics (a 2.5–4.5X increase in tooth displacement and 2X tooth rotation at 6 weeks, no increase in displacement and a 7X increase in rotation at 12 weeks; 27% increase in bone effective strain at 6 weeks and 11% at 12 weeks relative to control) was associated with structural changes in the coronal regions of the DAJ (15% increase in PDL-space from 0 to 6 weeks but only 5% from 6 to 12 weeks compared to control). A significant increase (p < 0.05) in PDL-space between ligated and age-matched control was observed. The bone fraction of ligated at 12 weeks was significantly lower than its age-matched control, and no significant differences (p > 0.05) between groups were observed at 6 weeks. Cementum in the apical regions grew faster but nonlinearly (11% and 20% increase in cementum fraction (CF) at 6 and 12 weeks) compared to control. Alveolar bone revealed site-specific nonlinear growth with an overall increase in MAR (108.5 µm/week to 126.7 µm/week after LPS treatment) compared to dentin (28.3 µm/week in control vs. 26.1 µm/week in LPS-affected) and cementum (126.5 µm/week in control vs. 119.9 µm/week in LPS-affected). A significant increase in CF (p < 0.05) in ligated specimens was observed at 6 weeks of age. Anatomy-specific responses of cementum and bone to the mechano-chemo stimuli, and their collective temporal contribution to observed changes in PDL-space were perpetuated by altered tooth movement. Data highlight the “resilience” of DAJ function through the predominance of nonlinear growth response of cementum, changes in PDL-space, and bone architecture. Despite the significant differences in bone and cementum architectures, data provided insights into the reactionary effects of cementum as a built-in compensatory mechanism to reestablish functional competence of the DAJ. The spatial shifts in architectures of alveolar bone and cementum, and consequently ligament space, highlight adaptations farther away from the site of insult, which also is another novel insight from this study. These adaptations when correlated within the context of joint function (biomechanics) illustrate that they are indeed necessary to sustain DAJ function albeit being pathological.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Toward a coordinated understanding of hydro‐biogeochemical root functions in tropical forests for application in vegetation models

Summary Tropical forest root characteristics and resource acquisition strategies are underrepresented in vegetation and global models, hampering the prediction of forest–climate feedbacks for these carbon‐rich ecosystems. Lowland tropical forests often have globally unique combinations of high taxonomic and functional biodiversity, rainfall seasonality, and strongly weathered infertile soils, giving rise to distinct patterns in root traits and functions compared with higher latitude ecosystems. We provide a roadmap for integrating recent advances in our understanding of tropical forest belowground function into vegetation models, focusing on water and nutrient acquisition. We offer comparisons of recent advances in empirical and model understanding of root characteristics that represent important functional processes in tropical forests. We focus on: (1) fine‐root strategies for soil resource exploration, (2) coupling and trade‐offs in fine‐root water vs nutrient acquisition, and (3) aboveground–belowground linkages in plant resource acquisition and use. We suggest avenues for representing these extremely diverse plant communities in computationally manageable and ecologically meaningful groups in models for linked aboveground–belowground hydro‐nutrient functions. Tropical forests are undergoing warming, shifting rainfall regimes, and exacerbation of soil nutrient scarcity caused by elevated atmospheric CO 2 . The accurate model representation of tropical forest functions is crucial for understanding the interactions of this biome with the climate.

Plant Sciences↗
DOE OSTI2022

Atmospheric pressure plasma functionalization of polystyrene

Atmospheric pressure plasma jets (APPJs) are used to improve the adhesive and hydrophilic properties of commodity hydrocarbon polymers such as polypropylene, polyethylene, and polystyrene (PS). These improvements largely result from adding oxygen functional groups to the surface. PS functionalization is of interest to produce high value biocompatible well-plates and dishes, which require precise control over surface properties. In this paper, we discuss results from a computational investigation of APPJ functionalization of PS surfaces using He/O 2 /H 2 O gas mixtures. A newly developed surface reaction mechanism for functionalization of PS upon exposure to these plasmas is discussed. A global plasma model operated in plug-flow mode was used to predict plasma-produced species fluxes onto the PS surface. A surface site balance model was used to predict oxygen-functionalization of the PS following exposure to the plasma and ambient air. We found that O-occupancy on the surface strongly correlates with the O-atom flux to the PS, with alcohol groups and cross-linked products making the largest contributors to total oxygen fraction. Free radical sites, such as alkoxy and peroxy, are quickly consumed in the post-plasma exposure to air through passivation and cross-linking. O-atom fluences approaching 10 17 cm -2 saturate the O-occupancy on the PS surface, creating functionality that is not particularly sensitive to moderate changes in operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Practical considerations in using a binary pseudorandom array for instrument transfer function calibration

Binary pseudo-random array (BPRA) artifacts are useful devices for calibrating the instrument transfer function (ITF) of interferometric microscopes and other optical and non-optical surface and wavefront measurement instruments. The intrinsic white noise character of the power spectral density function of the artifact simplifies the deconvolution of the ITF from the measured power spectral density (PSD). However, resampling of the BPRA intrinsic artifact features with the measurement tool's specific sampling pattern modifies the white noise character of the intrinsic spectrum and needs to be accounted for in the ITF-based data deconvolution process. We have developed an analytic solution to the spectrum of a resampled one- and two- dimensional BPRA. The resultant nominal PSD function is a simple twoparameter cosine function with a period equal to the resampled pixel width. A transfer function model for interferometric microscopes that incorporates this function, along with an ITF that includes aliasing effects and variable numerical aperture (NA), wavelength, and obscuration factor, is used to fit to the BPRA PSDs measured by an interference microscope for a range of objective and zoom lens magnification combinations.

Takacs, PZ↗
DOE OSTI2015

Image-derived and arterial blood sampled input functions for quantitative PET imaging of the angiotensin II subtype 1 receptor in the kidney

Purpose: The radioligand {sup 11}C-KR31173 has been introduced for positron emission tomography (PET) imaging of the angiotensin II subtype 1 receptor in the kidney in vivo. To study the biokinetics of {sup 11}C-KR31173 with a compartmental model, the input function is needed. Collection and analysis of arterial blood samples are the established approach to obtain the input function but they are not feasible in patients with renal diseases. The goal of this study was to develop a quantitative technique that can provide an accurate image-derived input function (ID-IF) to replace the conventional invasive arterial sampling and test the method in pigs with the goal of translation into human studies. Methods: The experimental animals were injected with [{sup 11}C]KR31173 and scanned up to 90 min with dynamic PET. Arterial blood samples were collected for the artery derived input function (AD-IF) and used as a gold standard for ID-IF. Before PET, magnetic resonance angiography of the kidneys was obtained to provide the anatomical information required for derivation of the recovery coefficients in the abdominal aorta, a requirement for partial volume correction of the ID-IF. Different image reconstruction methods, filtered back projection (FBP) and ordered subset expectation maximization (OS-EM), were investigated for the best trade-off between bias and variance of the ID-IF. The effects of kidney uptakes on the quantitative accuracy of ID-IF were also studied. Biological variables such as red blood cell binding and radioligand metabolism were also taken into consideration. A single blood sample was used for calibration in the later phase of the input function. Results: In the first 2 min after injection, the OS-EM based ID-IF was found to be biased, and the bias was found to be induced by the kidney uptake. No such bias was found with the FBP based image reconstruction method. However, the OS-EM based image reconstruction was found to reduce variance in the subsequent phase of the ID-IF. The combined use of FBP and OS-EM resulted in reduced bias and noise. After performing all the necessary corrections, the areas under the curves (AUCs) of the AD-IF were close to that of the AD-IF (average AUC ratio =1 ± 0.08) during the early phase. When applied in a two-tissue-compartmental kinetic model, the average difference between the estimated model parameters from ID-IF and AD-IF was 10% which was within the error of the estimation method. Conclusions: The bias of radioligand concentration in the aorta from the OS-EM image reconstruction is significantly affected by radioligand uptake in the adjacent kidney and cannot be neglected for quantitative evaluation. With careful calibrations and corrections, the ID-IF derived from quantitative dynamic PET images can be used as the input function of the compartmental model to quantify the renal kinetics of {sup 11}C-KR31173 in experimental animals and the authors intend to evaluate this method in future human studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-TeP2-14: Universal Function Form for Photon Open Field In-Water Output Ratio

Purpose: In-Water-Output-Ratio (IWOR) plays a significant role in linac-based radiotherapy treatment planning, linking MUs to delivered radiation dose. For an open rectangular field, IWOR depends on both its width and length, and changes rapidly when one of them becomes small. In this study, a universal functional form is proposed to fit the open field IWOR tables in Varian TrueBeam representative datasets for all photon energies. Methods: A novel Generalized Mean formula is first used to estimate the Equivalent Square (ES) for a rectangular field. The formula’s weighting factor and power index are determined by collapsing all data points as much as possible onto a single curve in IWOR vs. ES plot. The result is then fitted with a novel universal function IWOR=1+b*Log(ES/10cm)/(ES/10cm)^c via a least-square procedure to determine the optimal values for parameters b and c. The maximum relative residual error in IWOR over the entire two-dimensional measurement table with field sizes between 3cm and 40cm is used to evaluate the quality of fit for the function. Results: The two-step fitting strategy works very well in determining the optimal parameter values for open field IWOR of each photon energies in the Varian data-set. Relative residual error ≤0.71% is achieved for all photon energies (including Flattening-Filter-Free modes) with field sizes between 3cm and 40cm. The optimal parameter values change smoothly with regular photon beam quality. Conclusion: The universal functional form fits the Varian TrueBeam open field IWOR measurement tables accurately with small relative residual errors for all photon energies. Therefore, it can be an excellent choice to represent IWOR in absolute dose and MU calculations. The functional form can also be used as a QA/commissioning tool to verify the measured data quality and consistency by checking the IWOR data behavior against the function for new photon energies with arbitrary beam quality.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

TH-EF-207A-04: A Dynamic Contrast Enhanced Cone Beam CT Technique for Evaluation of Renal Functions

Purpose: To develop a simple but robust method for the early detection and evaluation of renal functions using dynamic contrast enhanced cone beam CT technique. Methods: Experiments were performed on an integrated imaging and radiation research platform developed by our lab. Animals (n=3) were anesthetized with 20uL Ketamine/Xylazine cocktail, and then received 200uL injection of iodinated contrast agent Iopamidol via tail vein. Cone beam CT was acquired following contrast injection once per minute and up to 25 minutes. The cone beam CT was reconstructed with a dimension of 300×300×800 voxels of 130×130×130um voxel resolution. The middle kidney slices in the transvers and coronal planes were selected for image analysis. A double exponential function was used to fit the contrast enhanced signal intensity versus the time after contrast injection. Both pixel-based and region of interest (ROI)-based curve fitting were performed. Four parameters obtained from the curve fitting, namely the amplitude and flow constant for both contrast wash in and wash out phases, were investigated for further analysis. Results: Robust curve fitting was demonstrated for both pixel based (with R{sup 2}>0.8 for >85% pixels within the kidney contour) and ROI based (R{sup 2}>0.9 for all regions) analysis. Three different functional regions: renal pelvis, medulla and cortex, were clearly differentiated in the functional parameter map in the pixel based analysis. ROI based analysis showed the half-life T1/2 for contrast wash in and wash out phases were 0.98±0.15 and 17.04±7.16, 0.63±0.07 and 17.88±4.51, and 1.48±0.40 and 10.79±3.88 minutes for the renal pelvis, medulla and cortex, respectively. Conclusion: A robust method based on dynamic contrast enhanced cone beam CT and double exponential curve fitting has been developed to analyze the renal functions for different functional regions. Future study will be performed to investigate the sensitivity of this technique in the detection of radiation induced kidney dysfunction.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Structural Similarities and Differences between Two Functionally Distinct SecA Proteins, Mycobacterium tuberculosis SecA1 and SecA2

While SecA is the ATPase component of the major bacterial secretory (Sec) system, mycobacteria and some Gram-positive pathogens have a second paralog, SecA2. In bacteria with two SecA paralogs, each SecA is functionally distinct, and they cannot compensate for one another. Compared to SecA1, SecA2 exports a distinct and smaller set of substrates, some of which have roles in virulence. In the mycobacterial system, some SecA2-dependent substrates lack a signal peptide, while others contain a signal peptide but possess features in the mature protein that necessitate a role for SecA2 in their export. It is unclear how SecA2 functions in protein export, and one open question is whether SecA2 works with the canonical SecYEG channel to export proteins. In this study, we report the structure of Mycobacterium tuberculosis SecA2 (MtbSecA2), which is the first structure of any SecA2 protein. A high level of structural similarity is observed between SecA2 and SecA1. The major structural difference is the absence of the helical wing domain, which is likely to play a role in how MtbSecA2 recognizes its unique substrates. Importantly, structural features critical to the interaction between SecA1 and SecYEG are preserved in SecA2. Furthermore, suppressor mutations of a dominant-negative secA2 mutant map to the surface of SecA2 and help identify functional regions of SecA2 that may promote interactions with SecYEG or the translocating polypeptide substrate. Here, these results support a model in which the mycobacterial SecA2 works with SecYEG. SecA2 is a paralog of SecA1, which is the ATPase of the canonical bacterial Sec secretion system. SecA2 has a nonredundant function with SecA1, and SecA2 exports a distinct and smaller set of substrates than SecA1. This work reports the crystal structure of SecA2 of Mycobacterium tuberculosis (the first SecA2 structure reported for any organism). Many of the structural features of SecA1 are conserved in the SecA2 structure, including putative contacts with the SecYEG channel. Several structural differences are also identified that could relate to the unique function and selectivity of SecA2. Suppressor mutations of a secA2 mutant map to the surface of SecA2 and help identify functional regions of SecA2 that may promote interactions with SecYEG.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A Metagenomic Meta-analysis Reveals Functional Signatures of Health and Disease in the Human Gut Microbiome

While recent research indicates that human health is affected by the gut microbiome, the functional mechanisms that underlie host-microbiome interactions remain poorly resolved. Metagenomic clinical studies can address this problem by revealing specific microbial functions that stratify healthy and diseased individuals. To improve our understanding of the relationship between the gut microbiome and health, we conducted the first integrative functional analysis of nearly 2,000 publicly available fecal metagenomic samples obtained from eight clinical studies. We identified characteristics of the gut microbiome that associate generally with disease, including functional alpha-diversity, beta-diversity, and beta-dispersion. Using regression modeling, we identified specific microbial functions that robustly stratify diseased individuals from healthy controls. Many of these functions overlapped multiple diseases, suggesting a general role in host health, while others were specific to a single disease and may indicate disease-specific etiologies. Our results clarify potential microbiome-mediated mechanisms of disease and reveal features of the microbiome that may be useful for the development of microbiome-based diagnostics.

59 BASIC BIOLOGICAL SCIENCES↗