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DOE OSTI2020

On exact-WKB analysis, resurgent structure, and quantization conditions

There are two well-known approaches to studying nonperturbative aspects of quantum mechanical systems: saddle point analysis of the partition functions in Euclidean path integral formulation and the exact-WKB analysis based on the wave functions in the Schrödinger equation. In this work, based on the quantization conditions obtained from the exact-WKB method, we determine the relations between the two formalism and in particular show how the two Stokes phenomena are connected to each other: the Stokes phenomenon leading to the ambiguous contribution of different sectors of the path integral formulation corresponds to the change of the “topology” of the Stoke curves in the exact-WKB analysis. We also clarify the equivalence of different quantization conditions including Bohr-Sommerfeld, path integral and Gutzwiller’s ones. In particular, by reorganizing the exact quantization condition, we improve Gutzwiller’s analysis in a crucial way by bion contributions (incorporating complex periodic paths) and turn it into an exact result. Furthermore, we argue the novel meaning of quasi-moduli integral and provide a relation between the Maslov index and the intersection number of Lefschetz thimbles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Size and spacial distribution of micropores in SBA-15 using CM-SANS

Diffraction intensity analysis of small-angle neutron scattering measurements of dry SBA-15 have been combined with nonlocal density functional theory (NLDFT) analysis of nitrogen desorption isotherms to characterize the micropore, secondary mesopore, and primary mesopore structure. The radial dependence of the scattering length density, which is sensitive to isolated surface hydroxyls, can only be modeled if the NLDFT pore size distribution is distributed relatively uniformly throughout the silica framework, not localized in a 'corona' around the primary mesopores. Contrast matching-small angle neutron scattering (CM-SANS) measurements, using water, decane, tributylamine, cyclohexane, and isooctane as direct probes of the size of micropores indicate that the smallest pores in SBA-15 have diameter between 5.7 and 6.2 {angstrom}. Correlation of the minimum pore size with the onset of the micropore size distribution provides direct evidence that the shape of the smallest micropores is cylinderlike, which is consistent with their being due to unraveling of the polymer template.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

An integrated insight into the response of sedimentary microbial communities to heavy metal contamination

Response of biological communities to environmental stresses is a critical issue in ecology, but how microbial communities shift across heavy metal gradients remain unclear. To explore the microbial response to heavy metal contamination (e.g., Cr, Mn, Zn), the composition, structure and functional potential of sedimentary microbial community were investigated by sequencing of 16S rRNA gene amplicons and a functional gene microarray. Analysis of 16S rRNA sequences revealed that the composition and structure of sedimentary microbial communities changed significantly across a gradient of heavy metal contamination and the relative abundances were higher for Firmicutes, Chloroflexi and Crenarchaeota, but lower for Proteobacteria and Actinobacteria in highly contaminated samples. Also, molecular ecological network analysis of sequencing data indicated that their possible interactions might be enhanced in highly contaminated communities. Correspondently, key functional genes involved in metal homeostasis (e.g., chrR, metC, merB), carbon metabolism and organic remediation showed a higher abundance in highly contaminated samples, indicating that bacterial communities in contaminated areas may modulate their energy consumption and organic remediation ability. This study indicated that the sedimentary indigenous microbial community may shift the composition and structure as well as function priority and interaction network to increase their adaptability and/or resistance to environmental contamination.

Science & Technology - Other Topics↗

DOE OSTI2013

Energy Density Functional for Nuclei and Neutron Stars

Background: Recent observational data on neutron star masses and radii provide stringent constraints on the equation of state of neutron rich matter [ Annu. Rev. Nucl. Part. Sci. 62 485 (2012)]. Purpose: We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. Methods: We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and covariance analysis to assess correlations between observables for finite nuclei and neutron stars. In a first step two energy functionals a high density energy functional giving reasonable neutron properties, and a low density functional fitted to nuclear properties are matched. In a second step, we optimize a new functional using exactly the same protocol as in earlier studies pertaining to nuclei but now including neutron star data. This allows direct comparisons of performance of the new functional relative to the standard one. Results: The new functional TOV-min yields results for nuclear bulk properties (energy, rms radius, diffraction radius, and surface thickness) that are of the same quality as those obtained with the established Skyrme functionals, including SV-min. When comparing SV-min and TOV-min, isoscalar nuclear matter indicators vary slightly while isovector properties are changed considerably. We discuss neutron skins, dipole polarizability, separation energies of the heaviest elements, and proton and neutron drip lines. We confirm a correlation between the neutron skin of 208Pb and the neutron star radius. Conclusions: We demonstrate that standard energy density functionals optimized to nuclear data do not carry information on the expected maximum neutron star mass, and that predictions can only be made within an extremely broad uncertainty band. For atomic nuclei, the new functional TOV-min performs at least as well as the standard nuclear functionals, but it also reproduces expected neutron star data within assumed error bands. This functional is expected to yield more reliable predictions in the region of very neutron rich heavy nuclei.

Erler, J.↗

DOE OSTI2021

Continuous MOF Membrane-Based Sensors via Functionalization of Interdigitated Electrodes

Three M-MOF-74 (M = Co, Mg, Ni) metal-organic framework (MOF) thin film membranes have been synthesized through a sensor functionalization method for the direct electrical detection of NO 2 . The two-step surface functionalization procedure on the glass/Pt interdigitated electrodes resulted in a terminal carboxylate group, with both steps confirmed through infrared spectroscopic analysis. This surface functionalization allowed the MOF materials to grow largely in a uniform manner over the surface of the electrode forming a thin film membrane over the Pt sensing electrodes. The growth of each membrane was confirmed through scanning electron microscopy (SEM) and X-ray diffraction analysis. The Ni and Mg MOFs grew as a continuous but non-defect free membrane with overlapping polycrystallites across the glass surface, whereas the Co-MOF-74 grew discontinuously. To demonstrate the use of these MOF membranes as an NO 2 gas sensor, Ni-MOF-74 was chosen as it was consistently fabricated as the best thin and homogenous membrane, as confirmed by SEM. The membrane was exposed to 5 ppm NO 2 and the impedance magnitude was observed to decrease 123× in 4 h, with a larger change in impedance and a faster response than the bulk material. Importantly, the use of these membranes as a sensor for NO 2 does not require them to be defect-free, but solely continuous and overlapping growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Understanding the Complexities of Subnational Incentives in Supporting a National Market for Distributed Photovoltaics

Subnational policies pertaining to photovoltaic (PV) systems have increased in volume in recent years and federal incentives are set to be phased out over the next few. Understanding how subnational policies function within and across jurisdictions, thereby impacting PV market development, informs policy decision making. This report was developed for subnational policy-makers and researchers in order to aid the analysis on the function of PV system incentives within the emerging PV deployment market. The analysis presented is based on a 'logic engine,' a database tool using existing state, utility, and local incentives allowing users to see the interrelationships between PV system incentives and parameters, such as geographic location, technology specifications, and financial factors. Depending on how it is queried, the database can yield insights into which combinations of incentives are available and most advantageous to the PV system owner or developer under particular circumstances. This is useful both for individual system developers to identify the most advantageous incentive packages that they qualify for as well as for researchers and policymakers to better understand the patch work of incentives nationwide as well as how they drive the market.

14 SOLAR ENERGY↗

DOE OSTI2015

TU-CD-BRA-11: Application of Bone Suppression Technique to Inspiratory/expiratory Chest Radiography

Purpose: The bone suppression technique based on advanced image processing can suppress the conspicuity of bones on chest radiographs, creating soft tissue images normally obtained by the dual-energy subtraction technique. This study was performed to investigate the usefulness of bone suppression technique in quantitative analysis of pulmonary function in inspiratory/expiratory chest radiography. Methods: Commercial bone suppression image processing software (ClearRead; Riverain Technologies) was applied to paired inspiratory/expiratory chest radiographs of 107 patients (normal, 33; abnormal, 74) to create corresponding bone suppression images. The abnormal subjects had been diagnosed with pulmonary diseases, such as pneumothorax, pneumonia, emphysema, asthma, and lung cancer. After recognition of the lung area, the vectors of respiratory displacement were measured in all local lung areas using a cross-correlation technique. The measured displacement in each area was visualized as displacement color maps. The distribution pattern of respiratory displacement was assessed by comparison with the findings of lung scintigraphy. Results: Respiratory displacement of pulmonary markings (soft tissues) was able to be quantified separately from the rib movements on bone suppression images. The resulting displacement map showed a left-right symmetric distribution increasing from the lung apex to the bottom region of the lung in many cases. However, patients with ventilatory impairments showed a nonuniform distribution caused by decreased displacement of pulmonary markings, which were confirmed to correspond to area with ventilatory impairments found on the lung scintigrams. Conclusion: The bone suppression technique was useful for quantitative analysis of respiratory displacement of pulmonary markings without any interruption of the rib shadows. Abnormal areas could be detected as decreased displacement of pulmonary markings. Inspiratory/expiratory chest radiography combined with the bone suppression technique has potential for predicting local lung function on the basis of dynamic analysis of pulmonary markings. This work was partially supported by Nakatani Foundation, Grant-in-aid for Scientific Research (C) of Ministry of Education, Culture, Sports, Science and Technology, JAPAN (Grant number : 24601007), and Nakatani Foundation, Mitsubishi Foundation, and the he Mitani Foundation for Research and Development. Yasushi Kishitani is a staff of TOYO corporation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

An integrated phenology modelling framework in r

Abstract Phenology is a first‐order control on productivity and mediates the biophysical environment by altering albedo, surface roughness length and evapotranspiration. Accurate and transparent modelling of vegetation phenology is therefore key in understanding feedbacks between the biosphere and the climate system. Here, we present the phenor r package and modelling framework. The framework leverages measurements of vegetation phenology from four common phenology observation datasets, the PhenoCam network, the USA National Phenology Network ( USA ‐ NPN ), the Pan European Phenology Project ( PEP 725), MODIS phenology ( MCD 12Q2) combined with (global) retrospective and projected climate data. We show an example analysis, using the phenor modelling framework, which quickly and easily compares 20 included spring phenology models for three plant functional types. An analysis of model skill using the root mean squared ( RMSE ) error shows little or no difference regardless of model structure, corroborating previous studies. We argue that addressing this issue will require novel model development combined with easy data assimilation as facilitated by our framework. In conclusion, we hope the phenor phenology modelling framework in the r language and environment for statistical computing will facilitate reproducibility and community driven phenology model development, in order to increase their overall predictive power, and leverage an ever growing number of phenology data products.

Hufkens, Koen↗

DOE OSTI2012

Sensor Authentication: Embedded Processor Code

Described is the c code running on the embedded Microchip 32bit PIC32MX575F256H located on the INL developed noise analysis circuit board. The code performs the following functions: -Controls the noise analysis circuit board preamplifier voltage gains of 1, 10, 100, 000 -Initializes the analog to digital conversion hardware, input channel selection, Fast Fourier Transform (FFT) function, USB communications interface, and internal memory allocations -Initiates high resolution 4096 point 200 kHz data acquisition -Computes complex 2048 point FFT and FFT magnitude. -Services Host command set -Transfers raw data to Host -Transfers FFT result to host -Communication error checking

Svoboda, John↗

DOE OSTI2021

A Functional All-Hazard Approach to Critical Infrastructure Dependency Analysis

The critical infrastructures protection landscape is a vast and varied pattern of independent, but interconnected infrastructure systems that are essential to the function of our modern society. The U.S. policy on critical infrastructure protection has been continually evolving since the “President’s Commission on Critical Infrastructure Protection” was published in 1997. In response to these policies, federal, state, and local governments, along with research institutions, have invested a substantial amount of time and effort into identifying and analyzing critical infrastructure, their functions, and dependencies/interdependencies to better understand their vulnerabilities. To date, the ability to assess vulnerabilities, resiliency, and priorities for protecting interdependent critical infrastructure systems from an all-hazards perspective remains a difficult problem. In this paper we introduce the All-Hazards Analysis (AHA) methodology, which provides an integrated functional basis across infrastructure systems, through the implementation of a common language and a scalable level of decomposition to effectively evaluate the resilience of interconnected infrastructure systems. AHA models infrastructure systems as directed multidimensional graphs, which enable the evaluation of cross-sector interdependencies prior to, during, and after disruptive events. Finally, and by design, AHA enables the cross linking of data taxonomies to enable more effective data sharing, such as the National Critical Functions (NCF) and Infrastructure Data Taxonomy (IDT).

02 PETROLEUM↗

DOE OSTI2013

Plasmatic concentration of organochlorine lindane acts as metabolic disruptors in HepG2 liver cell line by inducing mitochondrial disorder

Lindane (LD) is a persistent environmental pollutant that has been the subject of several toxicological studies. However, concentrations used in most of the reported studies were relatively higher than those found in the blood of the contaminated area residents and effects of low concentrations remain poorly investigated. Moreover, effects on cell metabolism and mitochondrial function of exposure to LD have received little attention. This study was designed to explore the effects of low concentrations of LD on cellular metabolism and mitochondrial function, using the hepatocarcinoma cell line HepG2. Cells were exposed to LD for 24, 48 and 72 h and different parameters linked with mitochondrial regulation and energy metabolism were analyzed. Despite having any impact on cellular viability, exposure to LD at plasmatic concentrations led to an increase of maximal respiratory capacity, complex I activity, intracellular ATP and NO release but decreased uncoupled respiration to ATP synthesis and medium lactate levels. In addition, LD exposure resulted in the upregulation of mitochondrial biogenesis genes. We suggest that, at plasmatic concentrations, LD acts as a metabolic disruptor through impaired mitochondrial function and regulation with an impact on cellular energetic metabolism. In addition, we propose that a cellular assay based on the analysis of mitochondria function, such as described here for LD, may be applicable for larger studies on the effects of low concentrations of xenobiotics, because of the exquisite sensitivity of this organelle. - Highlights: Our data clearly demonstrated in HepG2 cells that exposure at plasmatic low concentrations of LD were able to: • Impair mitochondrial function • Caused alteration on nucleo-mitochondrial cross-talk • Increase nitric oxide release and protein nitration • Impair cellular energetic metabolism and lipid accumulation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

GADRAS Detector Response Function.

The Gamma Detector Response and Analysis Software (GADRAS) applies a Detector Response Function (DRF) to compute the output of gamma-ray and neutron detectors when they are exposed to radiation sources. The DRF is fundamental to the ability to perform forward calculations (i.e., computation of the response of a detector to a known source), as well as the ability to analyze spectra to deduce the types and quantities of radioactive material to which the detectors are exposed. This document describes how gamma-ray spectra are computed and the significance of response function parameters that define characteristics of particular detectors.

Mitchell, Dean J.↗

DOE OSTI2019

Grid Data Crossing Platform (GriD-Xing)

This project is to develop a data management and analytics platform called Grid Data Crossing (GriD-Xing) that integrates data processing, storage, analysis, and visualization functionalities for users at industry (e.g., EMS and DMS) and universities. It intends to increase the applicability of large set of multi-source data (e.g., SCADA, PMU, μPMU, AMI, inverter, load/DER forecasting, and cyber data) and eventually improve the resilience, reliability, and security of critical energy infrastructure. GriD-Xing also intends to be a research platform to identify the usefulness of large multi-source data via case studies of interest to industry (e.g., 2011 southwest cold weather and 2016 Blue Cut fire events). In the first year, the team focused on the development and demonstration of large multi-source data (e.g., PMU, μPMU, SCADA, AMI, and cyber data) processing, storage, and analysis. Specifically, the team designed GriD-Xing framework in functional and structural aspects, developed GriD-Xing algorithms for large multi-source grid data processing, storage, and analysis, and finally demonstrated GriD-Xing prototype algorithms performance through a series of tests and case studies using real-world and simulation data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Functional Characterization of Four Putative δ1-Pyrroline-5-Carboxylate Reductases from Bacillus subtilis

In most living organisms, the amino acid proline is synthesized starting from both glutamate and ornithine. In prokaryotes, in the absence of an ornithine cyclodeaminase that has been identified to date only in a small number of soil and plant bacteria, these pathways share the last step, the reduction of δ1-pyrroline-5-carboxylate (P5C) catalyzed by P5C reductase (EC 1.5.1.2). In several species, multiple forms of P5C reductase have been reported, possibly reflecting the dual function of proline. Aside from its common role as a building block of proteins, proline is indeed also involved in the cellular response to osmotic and oxidative stress conditions. Genome analysis of Bacillus subtilis identifies the presence of four genes (ProH, ProI, ProG, and ComER) that, based on bioinformatic and phylogenic studies, were defined as respectively coding a putative P5C reductase. Here we describe the cloning, heterologous expression, functional analysis and small-angle X-ray scattering studies of the four affinity-purified proteins. Results showed that two of them, namely ProI and ComER, lost their catalytic efficiency or underwent subfunctionalization. In the case of ComER, this could be likely explained by the loss of the ability to form a dimer, which has been previously shown to be an essential structural feature of the catalytically active P5C reductase. The properties of the two active enzymes are consistent with a constitutive role for ProG, and suggest that ProH expression may be beneficial to satisfy an increased need for proline.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2010

Uncertainty induced by QCD coupling in the CTEQ global analysis of parton distributions

We examine the dependence of parton distribution functions (PDFs) on the value of the QCD coupling strength {alpha}{sub s}(M{sub Z}). We explain a simple method that is rigorously valid in the quadratic approximation normally applied in PDF fitting, and fully reproduces the correlated dependence of theoretical cross sections on {alpha}{sub s} and PDF parameters. This method is based on a statistical relation that allows one to add the uncertainty produced by {alpha}{sub s}, computed with some special PDF sets, in quadrature with the PDF uncertainty obtained for the fixed {alpha}{sub s} value (such as the CTEQ6.6 PDF set). A series of four CTEQ6.6AS PDFs realizing this approach, for {alpha}{sub s} values in the interval 0.116{<=}{alpha}{sub s}(M{sub Z}){<=}0.120, is presented. Using these PDFs, the combined {alpha}{sub s} and PDF uncertainty is assessed for theoretical predictions at the Fermilab Tevatron and Large Hadron Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

CsTFL1b may regulate the flowering time and inflorescence architecture in cucumber (Cucumis sativus L.)

Highlights: • Phylogenetic analysis suggested that CsTFL1b was far from the AtTFL1 in Arabidopsis. • CsTFL1b exhibits different expression pattern from TFL1 of Arabidopsis. • CsTFL1b has conserved function in regulating flowering time. • CsTFL1b can partially rescue the terminal flower structure of tfl1-11 mutant. Cucumber is an important vegetable with indeterminate growth habit which is beneficial to its yield. In this study, we cloned the TFL1 homolog CsTFL1b in cucumber. CsTFL1b shares highly sequence similarity to TFL1 from Arabidopsis and has conservative histidine amino acid residue which is necessary for TFL1 function. However, phylogenetic analysis suggested that cucurbits TFL1s (CsTFL1b of cucumber and CmTFL1 of melon) formed a subclade which is far from the AtTFL1 in Arabidopsis or CEN in Antirrhinum. CsTFL1b was highest expressed in male flower but barely expressed in SAM which was different from TFL1 in Arabidopsis with highly transcription accumulation in SAM and CsTFL1b was located in nucleus and cytoplasm. Upon ectopic expression of CsTFL1b in Arabidopsis, the flowering time of transgenic plants was significantly delayed in both wild type and tfl1-11 mutant background but the terminal flower phenotype of tfl1-11 mutant was partially rescued. These results may underlie the discrepant function of CsTFL1b in cucumber from that in Arabidopsis.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Novel Entries in a Fungal Biofilm Matrix Encyclopedia

Virulence of Candida is linked with its ability to form biofilms. Once established, biofilm infections are nearly impossible to eradicate. Biofilm cells live immersed in a self-produced matrix, a blend of extracellular biopolymers, many of which are uncharacterized. In this study, we provide a comprehensive analysis of the matrix manufactured by Candida albicans both in vitro and in a clinical niche animal model. We further explore the function of matrix components, including the impact on drug resistance. We uncovered components from each of the macromolecular classes (55% protein, 25% carbohydrate, 15% lipid, and 5% nucleic acid) in the C. albicans biofilm matrix. Three individual polysaccharides were identified and were suggested to interact physically. Surprisingly, a previously identified polysaccharide of functional importance, β-1,3-glucan, comprised only a small portion of the total matrix carbohydrate. Newly described, more abundant polysaccharides included β-1,2 branched β-1,6-mannans (87%) associated with unbranched β-1,6-glucans (13%) in an apparent mannan-glucan complex (MGCx). Functional matrix proteomic analysis revealed 458 distinct activities. The matrix lipids consisted of neutral glycerolipids (89.1%), polar glycerolipids (10.4%), and sphingolipids (0.5%). Examination of matrix nucleic acid identified DNA, primarily noncoding sequences. Several of the in vitro matrix components, including proteins and each of the polysaccharides, were also present in the matrix of a clinically relevant in vivo biofilm. Nuclear magnetic resonance (NMR) analysis demonstrated interaction of aggregate matrix with the antifungal fluconazole, consistent with a role in drug impedance and contribution of multiple matrix components.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Molecular Rotational Dynamics in Mixed CH 4 –CO 2 Hydrates: Insights from Molecular Dynamics Simulations

The impact of guest molecule composition on the rotational dynamics in CH 4 , CO 2 , and mixed CH 4 –CO 2 gas hydrates is investigated with classical molecular dynamics simulations. Rotational autocorrelation functions are calculated for the guest and host molecules in each hydrate composition from simulation trajectories at 10, 40, 190, and 270 K. Analysis of these functions for each molecule is further decomposed into cage type for each CH 4 and CO 2 guest and cage face for the H 2 O host. CH 4 becomes more constrained, and CO 2 gains freedom in the mixed guest systems. Mixing guest species in gas hydrates alters the intermolecular interaction environment, impacting the rotational motion of the guest molecules. This effect is also seen in the host lattice H 2 O molecules, as evidence of molecular rotations is seen in the CO 2 hydrate at 270 K during longer simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗