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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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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Work Function Engineering of 2D Materials: The Role of Polar Edge Reconstructions

2D materials have attracted tremendous interest as functional materials because of their diverse and tunable properties, especially at their edges. A material’s work function is a critical parameter in many electronic devices; however, a fundamental understanding and a path toward large alterations of the work function in 2D materials still remain elusive. Here in this paper, we report the first evidence for anisotropy of the work function in 2D MoS 2 from first-principles calculations. We also demonstrate large work-function tunability (in the range of 3.45–6.29 eV) choosing the 2H phase of MoS 2 as a model system by sampling various edge configurations. We furthermore reveal the origin of this work function anisotropy and tunability by extending the existing work function relation to the local dipole moment at surfaces of 3D materials to those at edges in 2D materials. We then use machine-learning approaches to correlate work function with edge structures. These results pave the way for intrinsic edge engineering for electronic and catalytic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

BISON microstructure-based pulverization criterion in high burnup structure

To improve the economics of commercial nuclear power production, utilities are seeking to increase the allowable burnup limit of UO$_2$ fuel. One of the main factors that contributes to the current burnup limit of 62 GWd/MTU in commercial light water reactors (LWRs) is the risk of fine fragmentation or pulverization during a loss of coolant accident (LOCA). Pulverization primarily occurs at high burnups, especially when the high burnup structure (HBS) has formed. To allow the industry to pursue increased burnup and develop mitigation strategies, it is essential to have improved capability to predict the onset of pulverization. However, the mechanism of pulverization is not well understood, and the existing predictive capabilities implemented in the BISON fuel performance code are empirical in nature. In this report, mesoscale simulations are used to improve understanding of the formation mechanism of the HBS and how it responds during a LOCA transient, and inform development of a BISON pulverization criterion. A phase-field model was used to simulate the evolution of bubble pressure as a result of HBS formation. The simulations showed that gas atoms diffuse from grain interiors to the new grain boundaries created during HBS formation, and diffuse rapidly along these grain boundaries to reach existing bubbles. This causes an increase in bubble pressure in existing bubbles, leading to bubble growth during steady-state operation. To simulate the response of HBS bubbles to a LOCA transient, a newly developed phase-field model was used; in agreement with preliminary results from FY20, bubble size did not change significantly during the duration of the transient. A phase-field fracture model was used to study fragmentation patterns in the HBS, including using input from the phase-field model as initial conditions. Phase-field fracture simulations were used to determine a pulverization criterion for BISON. A function for the critical pressure for pulverization to occur was fit to data from the phase-field fracture simulations, and this function was implemented as a material property in BISON. For comparison, an analytical criterion for pulverization was developed and implemented within the same material property.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

AWC for Nuclear Material Transportation

Presentation to the Forefront22 Workshop in DC to NNSA DNN. Generalized presentation on Advanced Wireless Communications and areas where Nuclear Material Transportation may find interesting to investigate further for security and cybersecurity interests. Summary of the Forefront22 workshop Traditional wireless communication technologies, such as Wi-Fi and Cellular, have modernized industries worldwide. The Nuclear industry has also started to modernize its operations by utilizing wireless connectivity and is well poised to expand the use of wireless to an increasing number of use cases. The most recent cellular technology, called 5G for Fifth Generation, brings a transformation not only to wireless; but to industries worldwide by fueling the growth of Internet of Things (IoT) and Industrial IoT (IIoT). Availability of additional spectrum e.g., use of millimeter wave (mmWave) spectrum bands, is a critical boost to wireless growth. These advanced wireless technologies bring multiplicative gains in data rates, latency reduction, capacity growth, and localization accuracy, that can be harnessed for Nuclear Nonproliferation activities along with other mission critical applications. However, using these functional advances securely is of utmost important specially for these critical applications. The functional capabilities of these advanced technologies including 5G & Wi-Fi 6, and the associated security issues and mitigations will be discussed in this session. The future technologies including 6G which will follow 5G and newer versions of Wi-Fi will be also introduced.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Odd-frequency pairing of interacting Majorana fermions

In this study, Majorana fermions are rising as a promising key component in quantum computation. Although the prevalent approach is to use a quadratic (i.e., noninteracting) Majorana Hamiltonian, when expressed in terms of Dirac fermions, generically the Hamiltonian involves interaction terms. Here we focus on the possible pair correlations in a simple model system. We study a model of Majorana fermions coupled to a boson mode and show that the anomalous correlator between different Majorana fermions, located at opposite ends of a topological wire, exhibits odd-frequency behavior. It is stabilized when the coupling strength g is above a critical value g c . We use both, conventional diagrammatic theory and a functional integral approach, to derive the gap equation, the critical temperature, the gap function, the critical coupling, and a Ginzburg-Landau theory that allows discussing a possible subleading admixture of even-frequency pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Characterization of the Interfacial Orientation and Molecular Conformation in a Glass-Forming Organic Semiconductor

The ability to control structure in molecular glasses has enabled them to play a key role in modern technology; in particular, they are ubiquitous in organic light-emitting diodes. While the interplay between bulk structure and optoelectronic properties has been extensively investigated, few studies have examined molecular orientation near buried interfaces despite its critical role in emergent functionality. Direct, quantitative measurements of buried molecular orientation are inherently challenging, and many methods are insensitive to orientation in amorphous soft matter or lack the necessary spatial resolution. To overcome these challenges, we use polarized resonant soft X-ray reflectivity (pRSoXR) to measure nanometer-resolved, molecular orientation depth profiles of vapor-deposited thin films of an organic semiconductor Tris(4-carbazoyl-9-ylphenyl)amine (TCTA). Our depth profiling approach characterizes the vertical distribution of molecular orientation and reveals that molecules near the inorganic substrate and free surface have a different, nearly isotropic orientation compared to those of the anisotropic bulk. Comparison of pRSoXR results with near-edge X-ray absorption fine structure spectroscopy and optical spectroscopies reveals that TCTA molecules away from the interfaces are predominantly planar, which may contribute to their attractive charge transport qualities. Buried interfaces are further investigated in a TCTA bilayer (each layer deposited under separate conditions resulting in different orientations) in which we find a narrow interface between orientationally distinct layers extending across ≈1 nm. Coupling this result with molecular dynamics simulations provides additional insight into the formation of interfacial structure. This study characterizes the local molecular orientation at various types of buried interfaces in vapor-deposited glasses and provides a foundation for future studies to develop critical structure–function relationships.

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

On small values of the Riemann zeta-function at Gram points

In this paper, we prove the existence of a large set of Gram points t{sub n} such that the values ζ(0.5+it{sub n}) are 'anomalously' close to zero. A lower bound for the negative 'discrete' moment of the Riemann zeta-function on the critical line is also given. Bibliography: 13 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Comparison of CO 2 trapping in highly heterogeneous reservoirs with Brooks-Corey and van Genuchten type capillary pressure curves

Geological heterogeneities affect the dynamics of carbon dioxide (CO 2 ) plumes in subsurface environments in important ways. Previously, we showed how the dynamics of CO 2 plumes are influenced by the multiscaled sedimentary architecture in deep brine fluvial-type reservoirs. The results confirm that representing small-scale features and the corresponding heterogeneity in saturation functions, along with hysteresis in saturation functions, are all critical to understanding capillary trapping processes. Here, we show that when heterogeneity and hysteresis are represented, the two conventional approaches for defining saturation functions, Brooks-Corey and van Genuchten, represent fundamentally different physical systems. The Brooks-Corey approach represents heterogeneity in entry pressures, and leads to trapping by capillary pinning. The van Genuchten approach represents a network of pores transporting the nonwetting fluid, across rock types, with negligible capillary entry pressure, and leads to capillary retardation. We conclude these differences significantly affect the large-scale characteristics of CO 2 plumes (i.e., their mass, shape, and position).

58 GEOSCIENCES↗
DOE OSTI2019

Band-to-band transitions and critical points in the near-infrared to vacuum ultraviolet dielectric functions of single crystal urania and thoria

Band-to-band transition energy parameters for single-crystal actinide samples of uranium oxide and thorium oxide were determined and compared using spectroscopic ellipsometry and critical-point dielectric function analyses. Spectroscopic ellipsometry measurements from the near-infrared to the vacuum ultraviolet spectral region were used to determine the dielectric functions of uranium oxide and thorium oxide. Furthermore, the critical-point structure is similar between UO 2 and ThO 2 but strongly blue shifted for ThO 2 . We find bandgap energies of 2.1 eV and 5.4 eV for UO2 and ThO2, respectively.

42 ENGINEERING↗
DOE OSTI2013

Existence of multi-bump solutions for a class of Kirchhoff type problems in R{sup 3}

Using variational methods, we establish existence of multi-bump solutions for a class of Kirchhoff type problems −(a+b∫{sub R{sup 3}}|∇u|{sup 2}dx)Δu+λV(x)u=f(u), where f is a continuous function with subcritical growth, V(x) is a critical frequency in the sense that inf{sub x∈R{sup 3}}V(x)=0. We show that if the zero set of V(x) has several isolated connected components Ω{sub 1}, …, Ω{sub k} such that the interior of Ω{sub i} is not empty and ∂Ω{sub i} is smooth, then for λ > 0 large there exists, for any non-empty subset J ⊂ (1, …, k), a bump solution is trapped in a neighborhood of ∪{sub j∈J}Ω{sub j}.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

ManiNetCluster: a novel manifold learning approach to reveal the functional links between gene networks

BACKGROUND:The coordination of genomic functions is a critical and complex process across biological systems such as phenotypes or states (e.g., time, disease, organism, environmental perturbation). Understanding how the complexity of genomic function relates to these states remains a challenge. To address this, we have developed a novel computational method, ManiNetCluster, which simultaneously aligns and clusters gene networks (e.g., co-expression) to systematically reveal the links of genomic function between different conditions. Specifically, ManiNetCluster employs manifold learning to uncover and match local and non-linear structures among networks, and identifies cross-network functional links. RESULTS:We demonstrated that ManiNetCluster better aligns the orthologous genes from their developmental expression profiles across model organisms than state-of-the-art methods (p-value <2.2×10-16). This indicates the potential non-linear interactions of evolutionarily conserved genes across species in development. Furthermore, we applied ManiNetCluster to time series transcriptome data measured in the green alga Chlamydomonas reinhardtii to discover the genomic functions linking various metabolic processes between the light and dark periods of a diurnally cycling culture. We identified a number of genes putatively regulating processes across each lighting regime. CONCLUSIONS:ManiNetCluster provides a novel computational tool to uncover the genes linking various functions from different networks, providing new insight on how gene functions coordinate across different conditions. ManiNetCluster is publicly available as an R package at https://github.com/daifengwanglab/ManiNetCluster.

Comparative network analysis↗
DOE OSTI2019

Effects of codon optimization on coagulation factor IX translation and structure: Implications for protein and gene therapies

Synonymous codons occur with different frequencies in different organisms, a phenomenon termed codon usage bias. Codon optimization, a common term for a variety of approaches used widely by the biopharmaceutical industry, involves synonymous substitutions to increase protein expression. It had long been presumed that synonymous variants, which, by definition, do not alter the primary amino acid sequence, have no effect on protein structure and function. However, a critical mass of reports suggests that synonymous codon variations may impact protein conformation. To investigate the impact of synonymous codons usage on protein expression and function, we designed an optimized coagulation factor IX (FIX) variant and used multiple methods to compare its properties to the wild-type FIX upon expression in HEK293T cells. We found that the two variants differ in their conformation, even when controlling for the difference in expression levels. Using ribosome profiling, we identified robust changes in the translational kinetics of the two variants and were able to identify a region in the gene that may have a role in altering the conformation of the protein. Our data have direct implications for codon optimization strategies, for production of recombinant proteins and gene therapies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Identification and characterization of proteins of unknown function (PUFs) in Clostridium thermocellum DSM 1313 strains as potential genetic engineering targets

Abstract Background Mass spectrometry-based proteomics can identify and quantify thousands of proteins from individual microbial species, but a significant percentage of these proteins are unannotated and hence classified as proteins of unknown function (PUFs). Due to the difficulty in extracting meaningful metabolic information, PUFs are often overlooked or discarded during data analysis, even though they might be critically important in functional activities, in particular for metabolic engineering research. Results We optimized and employed a pipeline integrating various “guilt-by-association” (GBA) metrics, including differential expression and co-expression analyses of high-throughput mass spectrometry proteome data and phylogenetic coevolution analysis, and sequence homology-based approaches to determine putative functions for PUFs in Clostridium thermocellum . Our various analyses provided putative functional information for over 95% of the PUFs detected by mass spectrometry in a wild-type and/or an engineered strain of C. thermocellum . In particular, we validated a predicted acyltransferase PUF (WP_003519433.1) with functional activity towards 2-phenylethyl alcohol, consistent with our GBA and sequence homology-based predictions. Conclusions This work demonstrates the value of leveraging sequence homology-based annotations with empirical evidence based on the concept of GBA to broadly predict putative functions for PUFs, opening avenues to further interrogation via targeted experiments.

09 BIOMASS FUELS↗
DOE OSTI2021

Chess Master Project

This final technical report tracks the accomplishments of the Chess Master Project to the statement of project objects and resulting commercialization of the technology. Objectives for the project include 1) to sustain critical energy delivery functions during a cyber intrusion, control system operators need the ability to automate identification and containment of the affected network areas, and re-route critical information and control flows around; and 2) to effectively isolate impacted network areas and re-route critical flows, control system network operators need a global view of all the communication flows and have a method to proactively determine the whitelisted communications and how to respond to communications when adversarial behavior is detected.

42 ENGINEERING↗
DOE OSTI2026

Citric Acid Functionalized Natural Fibers to Enhance Thermal Stability and Moisture Resistance in Polylactic Acid Composites

Cellulosic fibers can impart many unique benefits into composite applications, such as reduced weight or structural reinforcement; however, these materials also increase hygroscopicity and decrease thermal stability, restricting broader applications. The present work adapted an experimental process for functionalizing the cellulose surface using citric acid (CA) for three fibers: a 100% cellulose bleached soft Kraft pulp (e.g., creafill) and two natural fibers with similar composition but different fiber morphology, flax fiber and banana fiber. The process uses CA with a sodium hypophosphite (SHP) catalyst to chemically functionalize fiber surfaces, and the reaction mechanism was investigated through Fourier Transform Infrared Spectroscopy (FTIR), which suggested a grafting mechanism rather than a surface-based crosslinking between neighboring sites. Functionalized fibers were compounded into polylactic acid (PLA) at 20 wt.% to better understand how this functionalization might impact critical performance properties like thermal stability, crystallization, thermal mechanical properties, and water uptake of these composites. The study demonstrated varying levels of efficacy for the functionalization of cellulosic fibers with CA/SHP and the fiber with the most open microstructure, e.g., banana fiber, exhibited the largest change in its properties with a 38% reduction in water uptake compared to untreated banana fiber composites. Parallel evaluation of the functionalization process for different fibers demonstrates the importance of fiber morphology on surface modification and can enable their use in composites by demonstrating the efficacy of this potentially low-cost, low-toxicity method for reducing hygroscopicity and improving thermal stability.

citric acid↗
DOE OSTI2011

Violation of fluctuation-dissipation theorem in the off-equilibrium dynamics of a system with non additive interactions

In this work we study the critical equilibrium properties and the off-equilibrium dynamics of an Ising system with non additive interactions. The traditional assumption of additivity is modified for one more general, where the energy of exchange J between two spins depends on their neighbourhood. First, for several non additive situations, we calculated the critical temperature T{sub c} by using paralell tempering Monte Carlo in the canonical assemble and standard finite-size scaling techniques. Then, we carry out a quench from infinite temperature to a low temperature below T{sub c}(off-equilibrium dynamics protocol) and we compute two-time correlation and response functions. We find a violation of fluctuation-dissipation theorem like coarsening systems. All this was done for several waiting time and several non additive situations. Finally, we analyze the scaling of correlation and response functions for a critical quench from infinite temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Solving the sample size problem for resource selection functions

Abstract Sample size sufficiency is a critical consideration for estimating resource selection functions (RSFs) from GPS‐based animal telemetry. Cited thresholds for sufficiency include a number of captured animals and as many relocations per animal N as possible. These thresholds render many RSF‐based studies misleading if large sample sizes were truly insufficient, or unpublishable if small sample sizes were sufficient but failed to meet reviewer expectations. We provide the first comprehensive solution for RSF sample size by deriving closed‐form mathematical expressions for the number of animals M and the number of relocations per animal N required for model outputs to a given degree of precision. The sample sizes needed depend on just 3 biologically meaningful quantities: habitat selection strength, variation in individual selection and a novel measure of landscape complexity, which we define rigorously. The mathematical expressions are calculable for any environmental dataset at any spatial scale and are applicable to any study involving resource selection (including sessile organisms). We validate our analytical solutions using globally relevant empirical data including 5,678,623 GPS locations from 511 animals from 10 species (omnivores, carnivores and herbivores living in boreal, temperate and tropical forests, montane woodlands, swamps and Arctic tundra). Our analytic expressions show that the required M and N must decline with increasing selection strength and increasing landscape complexity, and this decline is insensitive to the definition of availability used in the analysis. Our results demonstrate that the most biologically relevant effects on the utilization distribution (i.e. those landscape conditions with the greatest absolute magnitude of resource selection) can often be estimated with much fewer than animals. We identify several critical steps in implementing these equations, including (a) a priori selection of expected model coefficients and (b) regular sampling of background (pseudoabsence) data within a given definition of availability. We discuss possible methods to identify a priori expectations for habitat selection coefficients, effects of scale on RSF estimation and caveats for rare species applications. We argue that these equations should be a mandatory component for all future RSF studies.

Street, Garrett M.↗
DOE OSTI2012

Using Semantic Web Technologies to Develop Intrinsically Resilient Energy Control Systems

To preserve critical energy control functions while under attack, it is necessary to perform comprehensive analysis on root causes and impacts of cyber intrusions without sacrificing the availability of energy delivery. We propose to design an intrinsically resilient energy control system where we extensively utilize Semantic Web technologies, which play critical roles in knowledge representation and acquisition. While our ultimate goal is to ensure availability/resiliency of energy delivery functions and the capability to assess root causes and impacts of cyber intrusions, the focus of this paper is to demonstrate a proof of concept of how Semantic Web technologies can significantly contribute to resilient energy control systems.

cybersecurity↗
DOE OSTI2018

Synchronous firing patterns of induced pluripotent stem cell-derived cortical neurons depend on the network structure consisting of excitatory and inhibitory neurons

Highlights: • Induced pluripotent stem cells yielded excitatory and inhibitory cortical neurons. • Neurons spontaneously fired and functionally matured on microelectrode arrays. • Firing patterns depended on the in vitro neuronal network structure. The balance between glutamate-mediated excitation and GABA-mediated inhibition is critical to cortical functioning. However, the contribution of network structure consisting of the both neurons to cortical functioning has not been elucidated. We aimed to evaluate the relationship between the network structure and functional activity patterns in vitro. We used mouse induced pluripotent stem cells (iPSCs) to construct three types of neuronal populations; excitatory-rich (Exc), inhibitory-rich (Inh), and control (Cont). Then, we analyzed the activity patterns of these neuronal populations using microelectrode arrays (MEAs). Inhibitory synaptic densities differed between the three types of iPSC-derived neuronal populations, and the neurons showed spontaneously synchronized bursting activity with functional maturation for one month. Moreover, different firing patterns were observed between the three populations; Exc demonstrated the highest firing rates, including frequent, long, and dominant bursts. In contrast, Inh demonstrated the lowest firing rates and the least dominant bursts. Synchronized bursts were enhanced by disinhibition via GABA{sub A} receptor blockade. The present study, using iPSC-derived neurons and MEAs, for the first time show that synchronized bursting of cortical networks in vitro depends on the network structure consisting of excitatory and inhibitory neurons.

60 APPLIED LIFE SCIENCES↗