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At least 469 records · Page 26

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DOE OSTI2020

Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein

The relation between amino acid (AA) sequence and biologically active conformation controls the process of polypeptide chains folding into three-dimensional (3d) protein structures. The recent achievements in the resolution achieved in cryo-electron microscopy coupled with improvements in computational methodologies have accelerated the analysis of structures and properties of proteins. However, the detailed interaction between AAs has not been fully elucidated. Herein, we present a de novo method to evaluate inter-amino acid interactions based on the concept of accurately evaluating the amino acid bond pairs (AABP). The results obtained enabled the identification of complex 3d long-range interconnected AA interacting network in proteins. The method is applied to the receptor binding domain (RBD) of the SARS-CoV-2 spike protein. We show that although nearest-neighbor AAs in the primary sequence have large AABP, other nonlocal AAs make substantial contribution to AABP with significant participation of both covalent and hydrogen bonding. Detailed analysis of AABP in RBD reveals the pivotal role they play in sequence conservation with profound implications on residue mutations and for therapeutic drug design. This approach could be easily applied to many other proteins of biomedical interest in life sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1997

Performance Data Gathering and Representation from Fixed-Size Statistical Data

The two commonly-used performance data types in the super-computing community, statistics and event traces, are discussed and compared. Statistical data are much more compact but lack the probative power event traces offer. Event traces, on the other hand, are unbounded and can easily fill up the entire file system during program execution. In this paper, we propose an innovative methodology for performance data gathering and representation that offers a middle ground. Two basic ideas are employed: the use of averages to replace recording data for each instance and 'formulae' to represent sequences associated with communication and control flow. The user can trade off tracing overhead, trace data size with data quality incrementally. In other words, the user will be able to limit the amount of trace data collected and, at the same time, carry out some of the analysis event traces offer using space-time views. With the help of a few simple examples, we illustrate the use of these techniques in performance tuning and compare the quality of the traces we collected with event traces. We found that the trace files thus obtained are, indeed, small, bounded and predictable before program execution, and that the quality of the space-time views generated from these statistical data are excellent. Furthermore, experimental results showed that the formulae proposed were able to capture all the sequences associated with 11 of the 15 applications tested. The performance of the formulae can be incrementally improved by allocating more memory at runtime to learn longer sequences.

Yan, Jerry C.↗

DOE OSTI2020

Geometry-independent microstructure optimization for electron beam powder bed fusion additive manufacturing

The ability to manipulate the formation of microstructure is one of the potential advantages of additive manufacturing. Yet, the additive manufacturing process is riddled with complex interactions between processing parameters, geometry, and spot melting sequence which makes the task of controlling microstructure challenging. This paper proposes a method to solve the microstructure texture optimization problem by leveraging established optimization techniques and increasingly fast and accurate analytical heat transfer models. Respectively, we apply two different optimization algorithms, genetic algorithm and concurrent greedy line search, in order to induce arbitrarily shaped microstructure regions and we use a heat transfer model to evaluate the fitness of solutions in an iterative approach that is far more efficient than pure trial and error. The objective of the optimization algorithm is to control local thermal conditions – hence microstructure formation – during the melting process by manipulating the order and the dwell time of all the points of the infill pattern sequence. We then analyze the optimized sequence to determine important path characteristics that affect the microstructure formation. Through examples, we show that relative order and frequency, as measured by weighted average and variance of spot order, are important factors that influence the final characteristics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Sequential linear integer programming for integer optimal control with total variation regularization

We propose a trust-region method that solves a sequence of linear integer programs to tackle integer optimal control problems regularized with a total variation penalty. The total variation penalty implies that the considered integer control problems admit minimizers. We introduce a local optimality concept for the problem, which arises from the infinite-dimensional perspective. In the case of a one-dimensional domain of the control function, we prove convergence of the iterates produced by our algorithm to points that satisfy first-order stationarity conditions for local optimality. We demonstrate the theoretical findings on a computational example.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Sequence Impedance Modeling of Grid-Forming Inverters

Grid-forming control of inverter-based resources has been identified as a critical technology for operating power systems with high levels of inverter-based resources. This paper presents the sequence impedance modeling of a grid-forming inverter to evaluate its small-signal stability properties. Droop control structure is implemented to control the inverter in grid-forming mode, and the impact of individual controller on the inverter impedance characteristics is discussed. The developed sequence impedance model is compared with that of the grid-following inverter. It is found from the developed sequence impedance models that grid-forming inverters are less prone to harmonic resonance problems during operation with weaker grids. The developed models are validated using PSCAD simulations.

grid- following inverter↗

DOE OSTI2021

Sequence Impedance Modeling of Grid-Forming Inverters

grid-following inverter↗

NASA NTRS1989

Design of a final approach spacing tool for TRACON air traffic control

This paper describes an automation tool that assists air traffic controllers in the Terminal Radar Approach Control (TRACON) Facilities in providing safe and efficient sequencing and spacing of arrival traffic. The automation tool, referred to as the Final Approach Spacing Tool (FAST), allows the controller to interactively choose various levels of automation and advisory information ranging from predicted time errors to speed and heading advisories for controlling time error. FAST also uses a timeline to display current scheduling and sequencing information for all aircraft in the TRACON airspace. FAST combines accurate predictive algorithms and state-of-the-art mouse and graphical interface technology to present advisory information to the controller. Furthermore, FAST exchanges various types of traffic information and communicates with automation tools being developed for the Air Route Traffic Control Center. Thus it is part of an integrated traffic management system for arrival traffic at major terminal areas.

Davis, Thomas J.↗

DOE OSTI2023

Insensitivity to propagation timing in a preview-enabled wind turbine control experiment

Lidar scanners are capable of taking measurements of a wind field upstream of a wind turbine. The wind turbine controller can use these measurements as a “preview” of future disturbances impacting the turbine. Such preview-enabled (or feedforward) controllers show superior performance to standard wind turbine control configurations based purely on a feedback architecture. To capitalize on the performance improvements that preview wind measurements can provide, feedforward control actions should be timed to coincide with the arrival of the wind field at the wind turbine location. However, the time of propagation of the wind field between the lidar measurement location and the wind turbine is not perfectly known. Moreover, the best time to take feedforward control action may not perfectly coincide with the true arrival time of the wind disturbance. This contribution presents results from an experiment where preview-enabled model predictive control was deployed on a fully-actuated, scaled model wind turbine operating in a wind tunnel testbed. In the study, we investigate the sensitivity of the controller performance to the assumed propagation delay using a range of wind input sequences. We find that the preview-enabled controller outperforms the feedback only case across a wide range of assumed propagation delays, demonstrating a level of robustness to the time alignment of the incoming disturbances.

17 WIND ENERGY↗

DOE OSTI2026

Methyl formate oxidation kinetics up to 100 atm

Methyl formate (MF, CH3OCHO), the simplest ester, is a representative oxygenated fuel with high oxygen content, and low sooting tendency. However, its oxidation behavior under high-pressure and intermediate-temperature conditions remains insufficiently understood, especially where low-temperature peroxy radical chemistry, methanol chemistry, and pressure-dependent reaction pathways play a critical role. In this study, MF oxidation experiments were conducted in the Princeton supercritical-pressure jet-stirred reactor (SP-JSR) at 20 and 100 atm over the temperature range of 400–950 K under both fuel-lean and fuel-rich conditions. Based on the experimental results, an updated HP-Mech was developed by incorporating previous MF sub-mechanisms, expanded low-temperature peroxy pathways, and evaluated pressure-dependent decomposition kinetics. The newly updated HP-Mech shows greatly improved performance in predicting the onset temperature, the key intermediate species fractions, methanol formation, and the progression of MF oxidation across all the experimental conditions. Path flux analysis indicates that MF consumption at the onset stage is dominated by H-abstraction at the methyl site, forming CH2OCHO radicals that lead to the formation and isomerization of O2CH2OCHO, driving low-temperature chain propagation. Moreover, H-abstraction at the formate site forms CH3OCO radicals that preferentially decompose to CH3, initiating the methanol formation pathway linked to CH3O2 and HO2 chemistry. At the same time, HO2 formation is strongly coupled to MF oxidation through multiple MF-derived radical pathways. HCO originates from MF oxidation and acts as a key coupling species linking fuel consumption to HO2 buildup, especially under high-pressure and intermediate-temperature conditions. In addition to this dominant channel, supplementary HO2 formation pathways involving CH3, CH3O, CH2OH, and CH3O2 reacting with O2 further connect methanol chemistry and oxygenated radical chemistry to the HO2 pool, indicating the central role of HO2 in governing MF oxidation. Sensitivity analysis identifies MF with OH/HO2/CH3O2 reactions and the HO2/H2O2/OH sequence as the key factors controlling reactivity in the high-pressure and intermediate-temperature regime. MF directly reacts with OH/HO2/CH3O2 to consume the fuel and produce reactive radicals like CH2OCHO and CH3OCO that undergo subsequent oxidation pathways. Moreover, HO2 recombination suppresses oxidation at lower temperatures, while thermal decomposition of H2O2 accelerates OH production and promotes fuel consumption as temperature increases. The direct formation of active OH from HO2 radicals further completes the mechanism, improving its prediction especially during the oxidation onset stage.

Low-temperature Chemistry↗

DOE OSTI2020

Synthesis of Tunable SnS-TaS 2 Nanoscale Superlattices

Nanoscale superlattices represent a compelling platform for designed materials as the specific identity and spatial arrangement of constituent layers can lead to tunable properties. A number of kinetically stabilized, nonepitaxial superlattices with almost limitless structural tunability have been reported in telluride and selenide chemistries but have not yet been extended to sulfides. Here, we present SnS-TaS 2 nanoscale superlattices with tunable layer architecture. Layered amorphous precursors are prepared as thin films programmed to mimic the targeted superlattice; subsequent low temperature annealing activates self-assembly into crystalline nanocomposites. We investigate structure and composition of superlattices comprised of monolayers of TaS 2 and 3–7 monolayers of SnS per repeating unit. Furthermore, a graded precursor preparation approach is introduced, allowing stabilization of superlattices with multiple stacking sequences in a single preparation. Controlled synthesis of the architecture of nanoscale superlattices is a critical path toward tuning their exotic properties and enabling integration with electronic, optical, or quantum devices.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Quantum Light Emission from Coupled Defect States in DNA-Functionalized Carbon Nanotubes

Solid-state single-photon sources are essential building blocks for quantum photonics and quantum information technologies. This study demonstrates promising single-photon emission from quantum defects generated in single-wall carbon nanotubes (SWCNTs) by covalent reaction with guanine nucleotides in their single-stranded DNA coatings. Low-temperature photoluminescence spectroscopy and photon-correlation measurements on individual guanine-functionalized SWCNTs (GF-SWCNTs) indicate that multiple, closely spaced guanine defect sites within a single ssDNA strand collectively form an exciton trapping potential that supports a localized quantum state capable of room-temperature single-photon emission. In addition, exciton traps from adjacent ssDNA strands are weakly coupled to give cross-correlations between their separate photon emissions. Theoretical modeling identifies coupling mechanism as a capture of band-edge excitons. Finally, because the spatial pattern of nanotube functionalization sites can be readily controlled by selecting ssDNA base sequences, GF-SWCNTs should become a versatile family of quantum light emitters with engineered properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Substrate-Directed Underlayer Growth of Bilayer MoS 2 Revealed by Mo Isotope Labeling

Direct control over the vertical formation sequence and stacking registry in van der Waals (vdW) bilayers is essential for device performance and moiré engineering yet difficult to resolve unambiguously with conventional probes. Here, we use Mo isotope labeling in a two-step chemical vapor deposition process to synthesize bilayer MoS 2 and trace its vertical formation on common substrates. By combining site-selective laser thinning, Raman spectroscopy, time-of-flight secondary ion mass spectrometry, and atomic-resolution scanning transimission electron microscopy (STEM), we find a clear substrate dependence: on SiO 2 /Si, the second layer nucleates and grows beneath the first (underlayer), whereas on sapphire, it forms on top (overlayer). Density functional theory indicates that a larger equilibrium interfacial separation and weaker MoS 2 –substrate interactions on amorphous SiO 2 permit confined interfacial diffusion and underlayer nucleation, whereas stronger interactions and smaller separations on sapphire favor overlayer growth. On SiO 2 , confined epitaxy templates commensurate 2H, 3R, and mixed bilayers, as confirmed by second harmonic generation spectroscopy and STEM. During underlayer coalescence, embedded mirror-twin grain boundaries stitch atomically sharp 2H|3R junctions via alternating 4|8 ring motifs. Molecular-dynamics simulations reveal that these alternating 4|8 motifs accommodate interlayer vdW coupling and locally modulate the stacking registry. These results provide mechanistic insight into confined epitaxial growth and establish isotope labeling as a powerful probe of two-dimensional materials synthesis.

MoS2↗

DOE OSTI2022

Impact of salinity origin on microbial communities in saline springs within the Illinois Basin, USA

Abstract Saline springs within the Illinois Basin result from the discharge of deep‐seated evaporated seawater (brine) and likely contain diverse and complex microbial communities that are poorly understood. In this study, seven saline/mineral springs with different geochemical characteristics and salinity origins were investigated using geochemical and molecular microbiological analyses to reveal the composition of microbial communities inhabiting springs and their key controlling factors. The 16S rRNA sequencing results demonstrated that each spring harbours a unique microbial community influenced by its geochemical properties and subsurface conditions. The microbial communities in springs that originated from Cambrian/Ordovician strata, which are deep confined units that have limited recharge from overlying formations, share a greater similarity in community composition and have a higher species richness and more overlapped taxa than those that originated from shallower Pennsylvanian strata, which are subject to extensive regional surface and groundwater recharge. The microbial distribution along the spring flow paths at the surface indicates that 59.8%–94.2% of total sequences in sedimentary samples originated from spring water, highlighting the role of springs in influencing microbiota in the immediate terrestrial environment. The results indicate that the springs introduce microbiota with a high biodiversity into surface terrestrial or aquatic ecosystems, potentially affecting microbial reservoirs in downstream ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Simple thermal vapor deposition process for and characterization of n-type indium oxysulfide thin films

The search continues for alternative nontoxic n-type electron transport layers in optoelectronic thin-film devices. Indium oxysulfide, In 2 (O,S) 3 , represents one promising material for this application, especially when paired with chalcogenide absorber layers. The ternary nature of the composition allows for electrical conductivity and optical bandgap tuning by tailoring the sulfur to oxygen ratio in the oxysulfide alloy. However, thin films of In 2 (O,S) 3 are typically deposited only by chemical bath deposition or plasma-enhanced atomic layer deposition. Here we report deposition of thin films of In 2 (O,S) 3 in a custom-built thermal reactor using only water vapor and hydrogen sulfide as the coreactants. This advance is enabled by the use of a recently reported, highly reactive indium formamidinate precursor. As shown by x-ray photoelectron spectroscopy, the composition can be tuned from pure In 2 (O,S) 3 to pure In 2 S 3 by varying the ratio of cycles employing water or hydrogen sulfide. The oxygen to the sulfur ratio in the film can be controlled by altering the dose sequence, although films typically contain more sulfur than would be expected naively from the percentage of hydrogen sulfide doses in the deposition recipe. Rutherford backscattering spectrometry confirms the composition is sulfur-rich relative to the dosing ratio. Structural characterization indicates films are relatively amorphous in nature. Electrically, these films offer reasonably constant electron mobility at different O:S ratios, with an electron concentration tunable over 4 orders of magnitude. These oxysulfide films possess a higher indirect bandgap than their oxygen-free indium sulfide counterparts, indicating higher transmittance to blue light. These indium oxysulfide films may be suitable candidates for electron transport layers in thin-film solar cells where their wider bandgap might result in higher optical transparency and thus short circuit current density, while the tunability of their conduction band offset with an absorber layer may result in higher open circuit voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1965

Mariner 4 timing and sequencing.

Mariner IV timing and sequencing system using crystal-controlled oscillator

TIMING APPARATUS↗

NASA NTRS1978

Step motor damping for high-inertia loads

Brushless tachometer generates signals for moving large and varying loads precisely. Stepper waveform generator sends short sequence of pulses to instruct control logic circuit to perform its function-that is, to select proper windings and directions of excitation to drive and damp motor. Control logic circuit bases decisions on following logic signals, derived from tachometer: rate direction, rate threshold, and position.

Veillette, L. J.↗

NASA NTRS1981

Ultrasonic frequency analysis

Technique is used for evaluation and characterization of materials, fluids, and biological tissue. Method eliminates problem of electrical drive pulse shape by slaving tracking generator to local oscillator of spectrum analyzer. Logic/timing generator is used to control pulse transmission and receiving sequence, pulse width, and pulse repetition rate.

Cantrell, J. H.↗

NASA NTRS1982

Coordinate generation with precise controls over mesh properties

Powerful local controls have been developed for mesh generation with the class of multisurface coordinate transformations. The controls come from local piecewise linear interpolants, and the resulting coordinates have continuous first derivatives. At the boundaries, the mesh controls provide the capability of joining distinct coordinate systems together with continuous derivatives. Away from boundaries, a local region can be given a particular mesh form to model internal objects or to simplify a problem. Applications of the controls are illustrated with a sequence of two-dimensional examples. For simplicity, each is generated about a NACA0012 airfoil which is of unit length and with leading edge pointed in a negative x-direction.

Eiseman, P. R.↗