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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A graph signal processing‐based multiple model Kalman filter ( GSP‐MMKF ) tool for predictive analytics: An air separation unit process application

Abstract The industrial Air Separations Unit (ASU) is a complicated and tightly operated process. The use of dynamic process analytics is also a key element of safe and economic operation of these processes, with increasing focus on predictive analytics to take preemptive actions. With the availability of real‐time data from hundreds of sensors, the data analysis process should also consider the topology of the data, as seen in sensor networks. In this paper, a novel tool is presented that considers the complex connectivity patterns in the sensor network and uses local adaptive disturbance estimations to predict global network‐scale trends. The paper introduces the emerging field of Graph Signal Processing (GSP) and presents a rigorous derivation of the tool starting from the extraction of the sensor‐network (in a graph theoretical sense) from the data. This network, which is in the form of a matrix, is then used to derive a Kalman‐filter type of state‐space model driven by input disturbances. Multiple disturbance models (e.g., step, ramp, periodic) are included to allow the model to have different kinds of disturbance propagation. Each graph node (representing the sensors used) dynamically adapts to the most recent detected disturbance individually. These estimated disturbances are propagated to the global network using the graph. Modifications to ensure stability are also discussed. The fidelity of the tool is tested on certain downtime events and the paper concludes by discussing the advantages of the method and planned future improvements.

Ghosh, Sambit↗
DOE OSTI2020

Iron Heterogeneity in Early Active Multiple Sclerosis Lesions

Objective: Multiple sclerosis (MS) is a heterogeneous inflammatory demyelinating disease. Iron distribution is altered in MS patients' brains, suggesting iron liberation within active lesions amplifies demyelination and neurodegeneration. Whether the amount and distribution of iron are similar or different among different MS immunopatterns is currently unknown. Methods: We used synchrotron X-ray fluorescence imaging, histology, and immunohistochemistry to compare the iron quantity and distribution between immunopattern II and III early active MS lesions. We analyzed archival autopsy and biopsy tissue from 21 MS patients. Results: Immunopattern II early active lesions contain 64% more iron (95% confidence interval [CI] = 17-127, p = 0.004) than immunopattern III lesions, and 30% more iron than the surrounding periplaque white matter (95% CI = 3–64%, p = 0.03). Iron in immunopattern III lesions is 28% lower than in the periplaque white matter (95% CI = -40 to -14%, p < 0.001). When normalizing the iron content of early active lesions to that of surrounding periplaque white matter, the ratio is significantly higher in immunopattern II (p < 0.001). Microfocused X-ray fluorescence imaging shows that iron in immunopattern II lesions localizes to macrophages, whereas macrophages in immunopattern III lesions contain little iron. Interpretation: Iron distribution and content are heterogeneous in early active MS lesions. Iron accumulates in macrophages in immunopattern II, but not immunopattern III lesions. This heterogeneity in the two most common MS immunopatterns may be explained by different macrophage polarization, origin, or different demyelination mechanisms, and paves the way for developing new or using existing iron-sensitive magnetic resonance imaging techniques to differentiate among immunopatterns in the general nonbiopsied MS patient population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Dissipative Assembly of Macrocycles Comprising Multiple Transient Bonds

Abstract Dissipative assembly has great potential for the creation of new adaptive chemical systems. However, while molecular assembly at equilibrium is routinely used to prepare complex architectures from polyfunctional monomers, species formed out of equilibrium have, to this point, been structurally very simple. In most examples the fuel simply effects the formation of a single short‐lived covalent bond. Herein, we show that chemical fuels can assemble bifunctional components into macrocycles containing multiple transient bonds. Specifically, dicarboxylic acids give aqueous dianhydride macrocycles on treatment with a carbodiimide. The macrocycles are assembled efficiently as a consequence of both fuel‐dependent and fuel‐independent mechanisms; they undergo slower decomposition, building up as the fuel recycles the components, and are a favored product of the dynamic exchange of the anhydride bonds. These results create new possibilities for generating structurally sophisticated out‐of‐equilibrium species.

Hossain, Mohammad Mosharraf↗
DOE OSTI2016

Nitrosylation of Nitric-Oxide-Sensing Regulatory Proteins Containing [4Fe-4S] Clusters Gives Rise to Multiple Iron-Nitrosyl Complexes

The reaction of protein-bound iron–sulfur (Fe-S) clusters with nitric oxide (NO) plays key roles in NO-mediated toxicity and signaling. Elucidation of the mechanism of the reaction of NO with DNA regulatory proteins that contain Fe-S clusters has been hampered by a lack of information about the nature of the iron-nitrosyl products formed. Herein, we report nuclear resonance vibrational spectroscopy (NRVS) and density functional theory (DFT) calculations that identify NO reaction products in WhiD and NsrR, regulatory proteins that use a [4Fe-4S] cluster to sense NO. This work reveals that nitrosylation yields multiple products structurally related to Roussin's Red Ester (RRE, [Fe 2 (NO) 4 (Cys) 2 ]) and Roussin's Black Salt (RBS, [Fe 4 (NO) 7 S 3 ]. In the latter case, the absence of 32 S/ 34 S shifts in the Fe-S region of the NRVS spectra suggest that a new species, Roussin's Black Ester (RBE), may be formed, in which one or more of the sulfide ligands is replaced by Cys thiolates.

Serrano, Pauline N.↗
DOE OSTI2019

An empirical assessment of a single family‐wide hybrid capture locus set at multiple evolutionary timescales in Asteraceae

Premise Hybrid capture with high‐throughput sequencing (Hyb‐Seq) is a powerful tool for evolutionary studies. The applicability of an Asteraceae family‐specific Hyb‐Seq probe set and the outcomes of different phylogenetic analyses are investigated here. Methods Hyb‐Seq data from 112 Asteraceae samples were organized into groups at different taxonomic levels (tribe, genus, and species). For each group, data sets of non‐paralogous loci were built and proportions of parsimony informative characters estimated. The impacts of analyzing alternative data sets, removing long branches, and type of analysis on tree resolution and inferred topologies were investigated in tribe Cichorieae. Results Alignments of the Asteraceae family‐wide Hyb‐Seq locus set were parsimony informative at all taxonomic levels. Levels of resolution and topologies inferred at shallower nodes differed depending on the locus data set and the type of analysis, and were affected by the presence of long branches. Discussion The approach used to build a Hyb‐Seq locus data set influenced resolution and topologies inferred in phylogenetic analyses. Removal of long branches improved the reliability of topological inferences in maximum likelihood analyses. The Astereaceae Hyb‐Seq probe set is applicable at multiple taxonomic depths, which demonstrates that probe sets do not necessarily need to be lineage‐specific.

Jones, Katy E.↗
DOE OSTI2020

Assessment of the feedstock supply for siting single- and multiple-feedstock biorefineries in the USA and identification of prevalent feedstocks

An integrated multi-feedstock bioenergy (i.e., biofuel, biopower, or bioproduct) supply system has potential to reduce biomass supply system uncertainties and costs. This study identifies optimal configurations of multi-feedstock biomass-to-biorefinery supply chains and pertinent feedstock combinations based on spatial distribution of feedstock and lowest delivered cost to the biorefinery. We used the Supply Characterization Model (SCM) to allocate feedstock supplies to candidate biorefinery facilities. Model runs were performed for herbaceous energy crops, agriculture residue, and woody biomass available in 2017, 2022, 2025, and 2030 as estimated by the Policy Analysis System (POLYSYS) and Forest Sustainable and Economic Analysis Model (ForSEAM) models. Three feedstock supply scenarios were compared: (a) an herbaceous scenario: switchgrass, miscanthus, biosorghum, and corn stover; (b) a woody scenario: coppice wood, noncoppice wood, whole trees, and forestry residues, and (c) a mixed scenario: a combination of all feedstocks in herbaceous and woody scenarios. By 2030 the analyses predicted that 323, 168, and 473 biorefineries were sited in the herbaceous, woody, and mixed scenario, respectively, in the conterminous USA. Feedstock mixes supplied to the biorefineries were mostly dominated by a single feedstock. The most prominent feedstock mixes identified were: (1) switchgrass and miscanthus; (2) coppice and noncoppice wood; and (3) coppice wood, noncoppice wood, switchgrass and miscanthus. Biorefineries using multi-feedstock would be beneficial for growth of bioeconomy, however flexible and cost-effective conversion platforms should be developed to efficiently utilize multiple feedstocks. This analysis identifies biorefinery locations and feedstock supply mixes while minimizing delivered feedstock costs based on spatial and temporal feedstock availability.

09 BIOMASS FUELS↗
DOE OSTI2017

Different and Often Opposing Forces Drive the Encapsulation and Multiple Exterior Binding of Charged Guests to a M 4 L 6 Supramolecular Vessel in Water

Abstract The supramolecular assembly [Ga 4 L 6 ] 12− acts as a nanoscale flask to mediate the reactivity of encapsulated reactive guests and also functions as a catalyst to carry out enzyme‐like chemical transformations. The guest binding to the interior cavity and exterior of this host is difficult to untangle because multiple equilibria occur in solution, and only when refining simultaneously data obtained from different techniques, such as NMR, UV/Vis, and calorimetry, can the accurate solution thermodynamics of these host–guest systems be determined. This study reports the driving forces for the inclusion and stepwise exterior guest binding of different aliphatic quaternary ammonium guests to the [Ga 4 L 6 ] 12− assembly. Encapsulation into the host cavity was found to be an entropy‐driven process, whereas exterior ion association is driven either by enthalpically favorable attractive forces or by the entropy gain due to desolvation, depending on guest size and character. The analysis of the energetics of reaction may help predicting and understanding the intimate role and contribution of the transition state in those rate‐accelerated reactions involving this supramolecular assembly as an enzyme‐like molecular flask.

Sgarlata, Carmelo↗
DOE OSTI2019

Multi-electron Reduction Capacity and Multiple Binding Pockets in Metal–Organic Redox Assembly at Surfaces

Metal–ligand complexation at surfaces utilizing redox-active ligands has been demonstrated to produce uniform single-site metals centers in regular coordination networks. Two key design considerations are the electron storage capacity of the ligand and the metal-coordinating pockets on the ligand. In an effort to move toward greater complexity in the systems, particularly dinuclear metal centers, we designed and synthesized tetraethyltetra-aza-anthraquinone, TAAQ, which has superior electron storage capabilities and four ligating pockets in a diverging geometry. Cyclic voltammetry studies of the free ligand demonstrate its ability to undergo up to a four-electron reduction. Solution-based studies with an analogous ligand, diethyldi-aza-anthraquinone, demonstrate these redox capabilities in a molecular environment. Surface studies conducted on the Au(111) surface demonstrate TAAQ's ability to complex with Fe. This complexation can be observed at different stoichiometric ratios of Fe:TAAQ as Fe 2p core level shifts in X-ray photoelectron spectroscopy. Scanning tunneling microscopy experiments confirmed the formation of metal–organic coordination structures. The striking feature of these structures is their irregularity, which indicates the presence of multiple local binding motifs. Density functional theory calculations confirm several energetically accessible Fe:TAAQ isomers, which accounts for the non-uniformity of the chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Spatiotemporal patterns of evapotranspiration along the North American east coast as influenced by multiple environmental changes

The North American east coast has experienced significant land-use and climate changes since the beginning of the 20th century. In this study, using the Dynamic Land Ecosystem Model 2.0 driven by time-series input data of land use, climate and atmospheric CO 2 , we examined how these driving forces have affected the spatiotemporal trends and variability of evapotranspiration (ET) in this region during 1901–2008. Annual ET in the North American east coast during this period was 648.3 ± 38.6 mm/year and demonstrated an increasing trend. Factorial model simulations indicated that climate variability explained 76% of the inter-annual ET variability. Although land-use change only explained 16% of the ET temporal variability, afforestation induced the upward trend of ET and increased annual ET by 12.8 mm/year. Elevated atmospheric CO 2 reduced annual ET by 0.84 mm, and its potential impacts under future atmospheric CO 2 levels could be much larger than estimates for the historical 1901–2008 period. Climate change determined the spatial pattern of ET changes across the entire study area, whereas land-use changes dramatically affected ET in watersheds with significant land conversions. In spite of the multiple benefits from afforestation, its impacts on water resources should be considered in future land-use policy making. As a result, elevated ET may also affect fresh water availability for the increasing social and economic water demands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers

The program VinaMPI has been developed to enable massively large virtual drug screens on leadership-class computing resources, using a large number of cores to decrease the time-to-completion of the screen. VinaMPI is a massively parallel Message Passing Interface (MPI) program based on the multithreaded virtual docking program AutodockVina, and is used to distribute tasks while multithreading is used to speed-up individual docking tasks. VinaMPI uses a distribution scheme in which tasks are evenly distributed to the workers based on the complexity of each task, as defined by the number of rotatable bonds in each chemical compound investigated. VinaMPI efficiently handles multiple proteins in a ligand screen, allowing for high-throughput inverse docking that presents new opportunities for improving the efficiency of the drug discovery pipeline. VinaMPI successfully ran on 84,672 cores with a continual decrease in job completion time with increasing core count. The ratio of the number of tasks in a screening to the number of workers should be at least around 100 in order to have a good load balance and an optimal job completion time. The code is freely available and downloadable. Lastly, the instructions for downloading and using the code are provided in the Supporting Information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

In vivo quantitative whole‐brain T 1 rho MRI of multiple sclerosis

Background To apply quantitative whole‐brain T 1 ‐rho (T 1ρ ) and T 2 imaging to the detection and quantification of brain changes resulting from multiple sclerosis (MS). Methods Twenty‐three MS patients with clinically isolated syndrome (10) and relapsing remitting MS (13) phenotypes, compared with 24 age‐matched healthy controls were imaged at 3 Tesla. An axial T 1ρ ‐weighted three‐dimensional turbo spin echo sequence with a variable flip angle and fluid suppression was used. Spin‐lock times of 0, 20, 40, 60, 80, and 100 ms were used. Corresponding T 2 maps were also acquired. Results Whole brain white matter (WM) T 1ρ maps were elevated compared with controls ( P = 0.002). WM lesion T 1ρ and T 2 values were highly correlated (r = 0.83), but T 1ρ demonstrated 25% better contrast to noise ratio ( P < 0.001). WM lesion T 1ρ correlated with disease duration. Gray matter T 1ρ was negatively correlated with the Expanded Disability Status Scale, r = −0.45, P = 0.03. Normal appearing gray matter and cortical gray matter lesions were negatively correlated on T 1ρ , but not on T 2 (r T1ρ = −0.63, p T1ρ = 0.03; r T2 = −0.17, p T2 = 0.6). Conclusion T 1ρ MRI demonstrates enhanced lesion contrast compared with T 2 , and in some cases may provide complementary information. T 1ρ may provide a useful measure of demyelinating processes in MS. J. MAGN. RESON. IMAGING 2015;42:1623–1630.

Gonyea, Jay V.↗
DOE OSTI2013

Toward an understanding of the short bone phenotype associated with multiple osteochondromas

Individuals with multiple osteochondromas (MO) demonstrate shortened long bones. Ext1 or Ext2 haploinsufficiency cannot recapitulate the phenotype in mice. Loss of heterozygosity for Ext1 may induce shortening by steal of longitudinal growth into osteochondromas or by a general derangement of physeal signaling. We induced osteochondromagenesis at different time points during skeletal growth in a mouse genetic model, then analyzed femora and tibiae at 12 weeks using micro-CT and a point-distribution-based shape analysis. Bone lengths and volumes were compared. Metaphyseal volume deviations from normal, as a measure of phenotypic widening, were tested for correlation with length deviations. Mice with osteochondromas had shorter femora and tibiae than controls, more consistently when osteochondromagenesis was induced earlier during skeletal growth. Volumetric metaphyseal widening did not correlate with longitudinal shortening, although some of the most severe shortening was in bones with abundant osteochondromas. Loss of heterozygosity for Ext1 was sufficient to drive bone shortening in a mouse model of MO, but shortening did not correlate with osteochondroma volumetric growth. While a steal phenomenon seems apparent in individual cases, some other mechanism must also be capable of contributing to the short bone phenotype, independent of osteochondroma formation. Clones of chondrocytes lacking functional heparan sulfate must blunt physeal signaling generally, rather than stealing growth potential focally.

Jones, Kevin B.↗
DOE OSTI2019

A method for smoothing multiple yield functions

A method is presented that produces a single C 2 differentiable and convex yield function from a plastic model that contains multiple yield surfaces that are individually C 2 differentiable and convex. The method is suitable for implementation in numerical computer codes. Here, the error incurred through the smoothing procedure is quantified. The method is illustrated through a number of examples. Two simple finite-element models are solved to compare this method with existing approaches.

42 ENGINEERING↗
DOE OSTI2015

Multiple dynamic regimes in colloid-polymer dispersions: New insight using X-ray photon correlation spectroscopy

We present an X-ray photon correlation spectros- copy (XPCS) study of dynamic transitions in an anisotropic colloid-polymer dispersion with multiple arrested states. The results provide insight into the mechanism for formation of repulsive glasses, attractive glasses, and networked gels of col- loids with weakly adsorbing polymer chains. In the presence of adsorbing polymer chains, we observe three distinct regimes: a state with slow dynamics consisting of finite particles and clusters, for which interparticle interactions are predominantly repulsive; a second dynamic regime occurring above the satu- ration concentration of added polymer, in which small clusters of nanoparticles form via a short-range depletion attraction; and a third regime above the overlap concentration in which dynamics of clusters are independent of polymer chain length. The observed complex dynamic state diagram is primarily gov- erned by the structural reorganization of a nanoparticle cluster and polymer chains at the nanoparticle-polymer surface and in the concentrated medium, which in turn controls the dynamics of the dispersion

36 MATERIALS SCIENCE↗
DOE OSTI2014

Signatures of naturally induced variability in the atmosphere using multiple reanalysis datasets

A multiple linear regression analysis of nine different reanalysis datasets has been performed to test the robustness of variability associated with volcanic eruptions, the El Niño Southern Oscillation, the Quasi-Biennial Oscillation and with a specific focus on the 11-year solar cycle. The analysis covers both the stratosphere and troposphere and extends over the period 1979–2009. The characteristic signals of all four sources of variability are remarkably consistent between the datasets and confirm the responses seen in previous analyses. In general, the solar signatures reported are primarily due to the assimilation of observations, rather than the underlying forecast model used in the reanalysis system. Analysis of the 11-year solar response in the lower stratosphere confirms the existence of the equatorial temperature maximum, although there is less consistency in the upper stratosphere, probably reflecting the reduced level of assimilated data there. The solar modulation of the polar jet oscillation is also evident, but only significant during February. In the troposphere, vertically banded anomalies in zonal mean zonal winds are seen in all the reanalyses, with easterly anomalies at 30°N and 30°S suggesting a weaker and possibly broader Hadley circulation under solar maximum conditions. This structure is present in the annual signal and is particularly evident in NH wintertime. As well as the ‘top-down’ solar contribution to Northern Annular Mode variability, we show the potential contribution from the surface conditions allowing for a ‘bottom-up’ pathway. Finally, the reanalyses are compared with both observed global-mean temperatures from the Stratospheric Sounding Unit (SSU) and from the latest general circulation models from CMIP-5. The SSU samples the stratosphere over three different altitudes, and the 11-year solar cycle fingerprint is identified in these observations using detection and attribution techniques.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A note on the Bayesian analysis of experiments with correlated multiple responses using a matrix-logarithmic covariance model

In the literature, analysis of multiple responses from experiments with replicates has modeled the covariance matrix directly as linear models of the transformed variances and correlations, i.e., covariance modeling. This article considers models based on the matrix- logarithm of the covariance matrix. This so-called log-covariance modeling is illustrated with data from actual experiments and compared with the traditional covariance modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Autonomous Magnetic Microrobots by Navigating Gates for Multiple Biomolecules Delivery

The precise delivery of biofunctionalized matters is of great interest from the fundamental and applied viewpoints. In spite of significant progress achieved during the last decade, a parallel and automated isolation and manipulation of rare analyte, and their simultaneous on-chip separation and trapping, still remain challenging. In this work, a universal micromagnet junction for self-navigating gates of microrobotic particles to deliver the biomolecules to specific sites using a remote magnetic field is described. In the proposed concept, the nonmagnetic gap between the lithographically defined donor and acceptor micromagnets creates a crucial energy barrier to restrict particle gating. It is shown that by carefully designing the geometry of the junctions, it becomes possible to deliver multiple protein-functionalized carriers in high resolution, as well as MCF-7 and THP-1 cells from the mixture, with high fidelity and trap them in individual apartments. Integration of such junctions with magnetophoretic circuitry elements could lead to novel platforms without retrieving for the synchronous digital manipulation of particles/biomolecules in microfluidic multiplex arrays for next-generation biochips.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Data Analysis for DNA Stable Isotope Probing Experiments Using Multiple Window High-Resolution SIP

DNA stable isotope probing (DNA-SIP) allows for the identification of microbes that assimilate isotopically labeled substrates into DNA. Here we describe the analysis of sequencing data using the multiple window high-resolution DNA-SIP method (MW-HR-SIP). MW-HR-SIP has improved accuracy over other methods and is easily implemented on the statistical platform R. Here, we also discuss key experimental parameters to consider when designing DNA-SIP experiments and how these parameters affect accuracy of analysis.

59 BASIC BIOLOGICAL SCIENCES↗