SF_Microbe_Methane (SFMM) v1
Scripts for analyzing microbial community taxonomy and function, running statistical tests, and making complex graphics.
de Mesquita, CliftonB↗
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Results for “analyzable function”
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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Observational and Modeling Study of Ice Hydrometeor Radar Dual-Wavelength Ratios
The influence of ice hydrometeor shape on the dual-wavelength ratio (DWR) of radar reflectivities at millimeter-wavelength frequencies is studied theoretically and on the basis of observations. Data from dual-frequency (K a –W bands) radar show that, for vertically pointing measurements, DWR increasing trends with reflectivity Z e are very pronounced when K a -band Z e is greater than about 0 dB Z and that DWR and Z e values are usually well correlated. This correlation is explained by strong relations between hydrometeor characteristic size and both of these radar variables. The observed DWR variability for a given level of reflectivity is as large as 8 dB, which is in part due to changes in mean hydrometeor shape as expressed in terms of the particle aspect ratio. Hydrometeors with a higher degree of nonsphericity exhibit lower DWR values when compared with quasi-spherical particles because of near-zenith reflectivity enhancements for particles outside the Rayleigh-scattering regime. When particle mass–size relations do not change significantly (e.g., for low-rime conditions), DWR can be used to differentiate between quasi-spherical and highly nonspherical hydrometeors because (for a given reflectivity value) DWR tends to increase as particles become more spherical. Another approach for differentiating among different degrees of nonsphericity for larger scatterers is based on analyzing DWR changes as a function of radar elevation angle. These changes are more pronounced for highly nonspherical particles and can exceed 10 dB. Measurements of snowfall spatiotemporally collocated with spaceborne CloudSat W-band radar and ground-based S-band operational weather radars also indicate that DWR values are generally smaller for ice hydrometeors with higher degrees of nonsphericity, which, for the same level of S-band reflectivity, exhibit greater differential reflectivity values.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Azimuthally Dependent Seismic-Wave Coherence at the Source Physics Experiment Large-N Array
Abstract We report on azimuthally dependent seismic scattering at the Source Physics Experiment (SPE) using the large-N array. The large-N array recorded the seismic wavefield produced by the SPE-5 buried chemical explosion, which occurred in April 2016 at the Nevada National Security Site, U.S.A. By selecting a subset of vertical-component geophones from the large-N array, we formed 10 linear arrays, with different nominal source–receiver azimuths as well as six 2D arrays. For each linear array, we analyze wavefield coherency as a function of frequency and interstation distance. For both the P arrival and post-P arrivals, the coherency is higher in the northeast propagation direction, which is consistent with the strike of the steeply dipping Boundary fault adjacent to the northwest side of the large-N array. Conventional array analysis using a suite of 2D arrays indicates that the presence of the fault may help explain the azimuthal dependence of the seismic-wave coherency for all wave types. This fault, which separates granite from alluvium, may be acting as a vertically oriented refractor and/or waveguide.
58 GEOSCIENCES↗
Reversible Solid Oxide Fuel Cell Systems for Energy Storage and Hydrogen Production
FuelCell Energy (FCE) studied the performance, design, and economics of a reversible solid-oxide fuel cell/electrolyzer integrated with a natural gas-based electricity generation plant and used as an energy storage system. Increased market penetration of renewable energy is challenging for operators of fossilbased plants which are not suited for quick turndown and ramp-up. Process simulations studies show that with utilization of waste heat from the power plant, a high roundtrip efficiency (RTE) around 70% is possible, providing excellent market potential for this energy storage technology, potentially providing improved economics and lifetime for such power plant. The market potential and economics as a function of production volume are analyzed in detail. FCE is continuing the development and commercialization of its solid oxide technology.
08 HYDROGEN↗
Beyond Generalized Eigenvalues
Two analysis techniques, the generalized eigenvalue method (GEM) or Prony's method (PM), are commonly used to analyze statistical estimates of correlation functions produced in lattice quantum field theory calculations. GEM takes full advantage of the matrix structure of correlation functions but only considers individual pairs of time separations when much more data exists. PM can be applied to many time separations and many individual matrix elements simultaneously but does not fully exploit the matrix structure of the correlation function. We combine both these methods into a single framework based on matrix polynomials which we call block Prony method (BPM).
Fleming, George T.↗
Extending Magnetic Core Shell Nanoparticle Extraction Technology to Cesium and Antimony Removal from Geothermal Brines in New Zealand
Our industrial client (Geo40) has developed and deployed a process to remove silica from geothermal fluids and produce a high-margin specialty colloidal silica product comparable to those of market leaders. Geo40 now wishes to explore opportunities to extend their mineral extraction operations to other elements that are present in these brines. Geo40 has identified cesium (Cs) that is present in Ohaaki brines (pH ~8–8.5) at parts per million levels and could be sold to customers if it could be produced at an attractive price. With support from the Department of Energy’s (DOE’s) Geothermal Technologies Office, a simple and highly cost-effective magnetic nanofluid method for extraction of rare earth elements (REEs) from geothermal brine solutions has been developed and demonstrated at the laboratory bench scale at Pacific Northwest National Laboratory (PNNL). Core shell sorbent particles are produced using an iron oxide core particle, which is used to anchor and grow a surrounding adsorbent shell functionalized with a chelating ligand that selectively binds REEs. We extended PNNL’s work by exploring new sorbent shells that are highly selective for Cs. Uptake of Cs was measured as a function of exposure time by analyzing solution samples extracted from batch sorption tests.
15 GEOTHERMAL ENERGY↗
General quantum algorithms for Hamiltonian simulation with applications to a non-Abelian lattice gauge theory
With a focus on universal quantum computing for quantum simulation, and through the example of lattice gauge theories, we introduce rather general quantum algorithms that can efficiently simulate certain classes of interactions consisting of correlated changes in multiple (bosonic and fermionic) quantum numbers with non-trivial functional coefficients. In particular, we analyze diagonalization of Hamiltonian terms using a singular-value decomposition technique, and discuss how the achieved diagonal unitaries in the digitized time-evolution operator can be implemented. The lattice gauge theory studied is the SU(2) gauge theory in 1+1 dimensions coupled to one flavor of staggered fermions, for which a complete quantum-resource analysis within different computational models is presented. The algorithms are shown to be applicable to higher-dimensional theories as well as to other Abelian and non-Abelian gauge theories. The example chosen further demonstrates the importance of adopting efficient theoretical formulations: it is shown that an explicitly gauge-invariant formulation using loop, string, and hadron degrees of freedom simplifies the algorithms and lowers the cost compared with the standard formulations based on angular-momentum as well as the Schwinger-boson degrees of freedom. The loop-string-hadron formulation further retains the non-Abelian gauge symmetry despite the inexactness of the digitized simulation, without the need for costly controlled operations. Such theoretical and algorithmic considerations are likely to be essential in quantumly simulating other complex theories of relevance to nature.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Large-scale Linear Magnetic Holes with Magnetic Mirror Properties in Hybrid Simulations of Solar Wind Turbulence
Magnetic holes (MHs) are coherent magnetic field dips whose size ranges from fluid to kinetic scale, ubiquitously observed in the heliosphere and in planetary environments. Despite the long-standing effort in interpreting the abundance of observations, the origin and properties of MHs are still debated. In this Letter, we investigate the interplay between plasma turbulence and MHs, using a 2D hybrid simulation initialized with solar wind parameters. We show that fully developed turbulence exhibits localized elongated magnetic depressions, whose properties are consistent with linear MHs frequently encountered in space. The observed MHs develop self-consistently from the initial magnetic field perturbations by trapping hot ions with large pitch angles. Ion trapping produces an enhanced perpendicular temperature anisotropy that makes MHs stable for hundreds of ion gyroperiods, despite the surrounding turbulence. We introduce a new quantity, based on local magnetic field and ion temperature values, to measure the efficiency of ion trapping, with potential applications to the detection of MHs in satellite measurements. We complement this method by analyzing the ion velocity distribution functions inside MHs. Our diagnostics reveal the presence of trapped gyrotropic ion populations, whose velocity distribution is consistent with a loss cone, as expected for the motion of particles inside a magnetic mirror. Our results have potential implications for the theoretical and numerical modeling of MHs.
79 ASTRONOMY AND ASTROPHYSICS↗
Beyond Generalized Eigenvalues in Lattice Quantum Field Theory
Two analysis techniques, the generalized eigenvalue method (GEM) or Prony's (or related) method (PM), are commonly used to analyze statistical estimates of correlation functions produced in lattice quantum field theory calculations. GEM takes full advantage of the matrix structure of correlation functions but only considers individual pairs of time separations when much more data exists. PM can be applied to many time separations and many individual matrix elements simultaneously but does not fully exploit the matrix structure of the correlation function. We combine both these methods into a single framework based on matrix polynomials. As these algebraic methods are well known for producing extensive spectral information about statistically-noisy data, the method should be paired with some information criteria, like the recently proposed Bayesean model averaging.
Fleming, George T.↗
HotCell Components
To support operations in the HFEF Hot Cell and the FCF Hot Cell, multiple components were designed to support the Bottle Cutter Project and the Sodium Loop Project. These components were designed and analyzed to ensure they can function in their environment and be operated remotely. FEA analysis were performed, prototypes were made, and parts were manufactured to complete this project. This poster documents these parts and test results.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Isotropic N-point basis functions and their properties
Isotropic functions of positions r 1 , r 2 ,..., r N , i.e. functions invariant under simultaneous rotations of all the coordinates, are conveniently formed using spherical harmonics and Clebsch–Gordan coefficients. An orthonormal basis of such functions provides a formalism suitable for analyzing isotropic distributions such as those that arise in cosmology, for instance in the clustering of galaxies as revealed by large-scale structure surveys. The algebraic properties of the basis functions are conveniently expressed in terms of 6-j and 9-j symbols. Finally, the calculation of relations among the basis functions is facilitated by 'Yutsis' diagrams for the addition and recoupling of angular momenta.
97 MATHEMATICS AND COMPUTING↗
Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15): Density functional theory and genetic algorithm
We investigated the effect of size and composition on the properties of bimetallic nanoclusters. The geometric structures, stabilities, and electronic properties of size-selected Ag n-1 M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15) bimetallic nanoclusters are systematically analyzed using spin-polarized density functional theory (DFT) within the generalized gradient approximation (GGA). We determine the most stable geometries for these clusters using a genetic algorithm (GA) in combination with DFT. Our results show that doping pure silver clusters with an M atom (transition metal), referred to as a “guest atom”, increases the stability as compared to pure Ag n (n = 3, 9, 15) clusters. The results for various properties including formation energy per atom, electronic structure, magnetic moments, and vibrational density of states (VDOS) are evaluated as a function of both size and composition of the system. The adsorption of selected bimetallic clusters on hydroxylated alumina substrate shows weak binding and minor changes in geometric properties except for Ag 8 Pt.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Usefulness of a Pretreatment CT-Based Modified RENAL Nephrometry Score in Predicting Renal Function After Cryotherapy for T1a Renal Mass
Purpose: We investigated the usefulness of the modified RENAL nephrometry (mRN) scoring system for predicting post-cryotherapy renal function in patients with T1a renal mass. Patients and Methods: A total of 75 patients with a T1a renal mass were enrolled. The mRN score was determined based on the tumor size, the tumor’s exophytic/endophytic properties, the tumor’s nearness to the collecting system, and the anterior/posterior location of the kidney. The change in the estimated glomerular filtration rate (ΔeGFR) was calculated as follows: ΔeGFR = 100 × ([pretreatment eGFR − eGFR at 6 months after cryotherapy]/pretreatment eGFR). Based on the ΔeGFR results, we classified the patients into two groups: a preserved renal function group (ΔeGFR < 10%) and an impaired renal function group (ΔeGFR ≥ 10%). We then analyzed the relationships between the mRN score and ΔeGFR and between the mRN score and the chronic kidney disease (CKD) stage. Results: The mean ΔeGFR for all patients was 5.5%. The mRN scores of the preserved renal function group (5.8 ± 0.3) were significantly lower than those of the impaired group (7.4 ± 0.3) (p < 0.001). When the mRN score cutoff value was set at 7 points, the mRN had 67.7% sensitivity, 72.7% specificity, 61.8% positive predictive value (PPV), 76.1% negative predictive value (NPV), and 70.7% accuracy for predicting impaired renal function. For predicting a deterioration of CKD stage, the mRN had 92.9% sensitivity, 67.2% specificity, 39.4% PPV, 97.6% NPV, and 72% accuracy. Conclusion: Our newly proposed modified RENAL nephrometry score was suggested to be useful for predicting renal function after renal cryotherapy.
62 RADIOLOGY AND NUCLEAR MEDICINE↗
Assessing microbial community patterns under incipient soil formation from basalt
Microbial dynamics drive the biotic machinery of early soil evolution. However, integrated knowledge of microbial community establishment, functional associations, and community assembly processes in incipient soil is lacking. This study presents a novel approach of combining microbial phylogenetic profiling, functional predictions, and community assembly processes to analyze drivers of microbial community establishment in an emerging soil system. Rigorous sub-meter sampling of a basalt-soil lysimeter after two years of irrigation revealed the contrasting depth-dependent distribution patterns of soil parameters and community diversity. Phylogenetic analysis of 16S rRNA gene indicated the presence of diverse bacterial and archaeal phyla, with high relative abundance of Actinobacteria on the surface and a consistently high abundance of Proteobacteria at all depths. Predicted functional gene analysis suggested dominant autotrophy signatures, evidence of an incomplete nitrogen cycle, and predicted enzymes of iron (III) to iron (II) conversion followed by intracellular uptake, transport, and regulation. Null modeling revealed microbial community assembly predominantly governed by variable selection. The relative influence of the variable selection decreased with depth, indicating unique and relatively harsh environmental conditions near the surface and more benign conditions with depth. Additionally, high levels of dispersal influenced community composition near the center of the domain, suggesting that spatial processes interact with deterministic selection imposed by the environment. Characterizing the complexity in incipient soils can advance research insights about microbial community diversity and assembly in other incipient systems (e.g., transformation of marginal soils, or soils recovering from disturbances such as fire, erosion, intensive agricultural practices, or contamination).
Sengupta, Aditi↗
Transverse Λ polarization in e + e - collisions
In this paper we study transverse polarization of hyperons in single-inclusive leptonic annihilation. We show that when the transverse momentum of the baryon is measured with respect to the thrust axis, a transverse momentum dependent (TMD) factorization formalism is required and the polarization is generated by the TMD polarizing fragmentation function (TMD PFF), D 1 T ⊥ . However, when the transverse momentum of the baryon is measured with respect to the momentum of the initial leptons, a collinear twist-3 formalism is required and the polarization is generated by the intrinsic collinear twist-3 fragmentation function D T . Thus while these measurements differ from one another only by a change in the measurement axis, they probe different distribution functions. Recently, Belle measured a significant polarization in single-inclusive baryon production as a function of the transverse momentum with respect to the thrust axis. However, this data can in principle be re-analyzed to measure the polarization as a function of the transverse momentum of the baryon with respect to the lepton pair. This observable could be the first significant probe of the function, D T . In this paper, we first develop a TMD formalism for polarization; we then present a recent twist-3 formalism that was established to describe polarization. Using the TMD formalism, we demonstrate that the polarization at OPAL and Belle can be described using the twist-2 TMD factorization formalism. Finally, we make a theoretical prediction for this polarization in the collinear twist-3 formalism at Belle.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations
In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag 4 –N 2 complexes as examples, here we show that the grid-based Kohn–Sham energy density can be computed at each time step using a procedure from Nakai and coworkers. Then the instantaneous energy of each molecular fragment (such as Ag 4 and N 2 ) can be obtained by partitioning the Kohn–Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for the energy flow between the Ag 4 cluster and a nearby N 2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗