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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Using nonequilibrium dynamics to probe competing orders in a Mott-Peierls system

Competition between ordered phases, and their associated phase transitions, are significant in the study of strongly correlated systems. Here, we examine one aspect, the nonequilibrium dynamics of a photoexcited Mott-Peierls system, using an effective Peierls-Hubbard model and exact diagonalization. Near a transition where spin and charge become strongly intertwined, we observe antiphase dynamics and a coupling-strength-dependent suppression or enhancement in the static structure factors. The renormalized bosonic excitations coupled to a particular photoexcited electron can be extracted, which provides an approach for characterizing the underlying bosonic modes. The results from this analysis for different electronic momenta show an uneven softening due to a stronger coupling near k F . As a result, this behavior reflects the strong link between the fermionic momenta, the coupling vertices, and ultimately, the bosonic susceptibilities when multiple phases compete for the ground state of the system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Dynamic Shaping of Grid Response of Multi-Machine Multi-Inverter Systems Through Grid-Forming IBRs

We consider the problem of controlling the frequency response of weakly-coupled multi-machine multi-inverter low-inertia power systems via grid-forming inverter-based resources (IBRs). In contrast to existing methods, our approach relies on dividing the larger system into multiple strongly-coupled subsystems, without ignoring either the underlying network or approximating the subsystem response as an aggregate harmonic mean model. Rather, through a structured clustering and recursive dynamic shaping approach, the frequency response of the overall system to load perturbations is shaped appropriately. We demonstrate the proposed approach for a three-node triangular configuration and a small-scale radial network. Furthermore, previous synchronization analysis for heterogeneous systems requires the machines to satisfy certain proportionality property. In our approach, the effective transfer functions for each cluster can be tuned by the IBRs to satisfy such property, enabling us to apply the shaping control to systems with a wider range of heterogeneous machines.

frequency-shaping control↗
DOE OSTI2012

Documentation, User Support, and Verification of Wind Turbine and Plant Models (Final Report)

As part of the Utility Wind Energy Integration Group (UWIG) and EnerNex's Wind Turbine Modeling Project, EnerNex has received ARRA (federal stimulus) funding through the Department of Energy (DOE) to further the progress of wind turbine and wind plant models. Despite the large existing and planned wind generation deployment, industry-standard models for wind generation have not been formally adopted. Models commonly provided for interconnection studies are not adequate for use in general transmission planning studies, where public, non-proprietary, documented and validated models are needed. NERC MOD (North American Electric Reliability Corporation) reliability standards require that power flow and dynamics models be provided, in accordance with regional requirements and procedures. The goal of this project is to accelerate the appropriate use of generic wind turbine models for transmission network analysis by: (1) Defining proposed enhancements to the generic wind turbine model structures that would allow representation of more advanced; (2) Comparative testing of the generic models against more detailed (and sometimes proprietary) versions developed by turbine vendors; (3) Developing recommended parameters for the generic models to best mimic the performance of specific commercial wind turbines; (4) Documenting results of the comparative simulations in an application guide for users; (5) Conducting technology transfer activities in regional workshops for dissemination of knowledge and information gained, and to engage electric power and wind industry personnel in the project while underway; (6) Designing of a "living" homepage to establish an online resource for transmission planners.

17 WIND ENERGY↗
DOE OSTI2016

Ganged Heliostat Modal Memo

This memo documents the methodology and results from the modal tests conducted on the ganged heliostat prototype in April of 2016. Modal tests were conducted on the ganged heliostat prototype constructed at the National Solar Thermal Test Facility (NSTTF) to describe the structures dynamics and examine how the first few modes of vibration may be excited during wind events. This memo documents the experimental test setup and results including natural frequencies and damping estimates for each test conducted along with some preliminary wind excitation analysis.

14 SOLAR ENERGY↗
DOE OSTI2016

Star formation around mid-infrared bubble N37: evidence of cloud-cloud collision

We have performed a multi-wavelength analysis of a mid-infrared (MIR) bubble N37 and its surrounding environment. The selected 15′ × 15′ area around the bubble contains two molecular clouds (N37 cloud; V{sub lsr} ∼ 37–43 km s{sup −1}, and C25.29+0.31; V{sub lsr} ∼ 43–48 km s{sup −1}) along the line of sight. A total of seven OB stars are identified toward the bubble N37 using photometric criteria, and two of them are spectroscopically confirmed as O9V and B0V stars. The spectro-photometric distances of these two sources confirm their physical association with the bubble. The O9V star appears to be the primary ionizing source of the region, which is also in agreement with the desired Lyman continuum flux analysis estimated from the 20 cm data. The presence of the expanding H ii region is revealed in the N37 cloud, which could be responsible for the MIR bubble. Using the {sup 13}CO line data and photometric data, several cold molecular condensations as well as clusters of young stellar objects (YSOs) are identified in the N37 cloud, revealing ongoing star formation (SF) activities. However, the analysis of ages of YSOs and the dynamical age of the H ii region do not support the origin of SF due to the influence of OB stars. The position–velocity analysis of {sup 13}CO data reveals that two molecular clouds are interconnected by a bridge-like structure, favoring the onset of a cloud–cloud collision process. The SF activities (i.e., the formation of YSO clusters and OB stars) in the N37 cloud are possibly influenced by the cloud–cloud collision.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Double Galaxy Cluster A2465. III. X-Ray and Weak-lensing Observations

We report Chandra X-ray observations and optical weak-lensing measurements from Subaru/Suprime-Cam images of the double galaxy cluster A2465 ( z = 0.245). The X-ray brightness data are fit to a β model to obtain the radial gas density profiles of the northeast (NE) and southwest (SW) subcomponents, which are seen to differ in structure. We determine core radii, central temperatures, the gas masses within r {sub 500c}, and the total masses for the broader NE and sharper SW components assuming hydrostatic equilibrium. There is no large X-ray excess between the two components. The central entropy of the NE subcluster is about two times higher than the SW. Along with its structural properties and an apparent radio halo that is a sign of a merger, this suggests that the NE component has undergone merging on its own. The weak-lensing analysis gives virial masses for each substructure, which compare well with earlier dynamical results. The derived outer mass contours of the SW sub-component from weak lensing are more irregular and extended than those of the NE. Although there is a weak enhancement and small offsets between X-ray gas and mass centers from weak lensing, the lack of large amounts of gas between the two subclusters indicates that A2465 is in a pre-merger state. We discuss star formation enhancement in this system resulting from its dynamics and shock-induced star formation scenarios. A dynamical model that is consistent with the observed cluster data, based on the FLASH program and the radial infall model, is constructed, where the subclusters currently separated by ∼1.2 Mpc are approaching each other at ∼2000 km s{sup −1} and will meet in ∼0.4 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

System and methods for predicting transmembrane domains in membrane proteins and mining the genome for recognizing G-protein coupled receptors

The invention provides computer-implemented methods and apparatus implementing a hierarchical protocol using multiscale molecular dynamics and molecular modeling methods to predict the presence of transmembrane regions in proteins, such as G-Protein Coupled Receptors (GPCR), and protein structural models generated according to the protocol. The protocol features a coarse grain sampling method, such as hydrophobicity analysis, to provide a fast and accurate procedure for predicting transmembrane regions. Methods and apparatus of the invention are useful to screen protein or polynucleotide databases for encoded proteins with transmembrane regions, such as GPCRs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Novel angular velocity estimation technique for plasma filaments

Magnetic field aligned filaments such as blobs and edge localized mode filaments carry significant amounts of heat and particles to the plasma facing components and they decrease their lifetime. The dynamics of these filaments determine at least a part of the heat and particle loads. These dynamics can be characterized by their translation and rotation. In this paper, we present an analysis method novel for fusion plasmas, which can estimate the angular velocity of the filaments on frame-by-frame time resolution. After pre-processing, the frames are two-dimensional (2D) Fourier-transformed, then the resulting 2D Fourier magnitude spectra are transformed to log-polar coordinates, and finally the 2D cross-correlation coefficient function (CCCF) is calculated between the consecutive frames. The displacement of the CCCF’s peak along the angular coordinate estimates the angle of rotation of the most intense structure in the frame. Further, the proposed angular velocity estimation method is tested and validated for its accuracy and robustness by applying it to rotating Gaussian-structures. The method is also applied to gas-puff imaging measurements of filaments in National Spherical Torus Experiment plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Unveiling Spatial and Temporal Dynamics of Plasmon-Enhanced Localized Fields in Metallic Nanoframes through Ultrafast Electron Microscopy

Plasmonic nanomaterials, particularly noble metal nanoframes (NFs), are important for applications such as catalysis, biosensing, and energy harvesting due to their ability to enhance localized electric fields and atomic efficiency via localized surface plasmon resonance (LSPR). Yet the fundamental structure-function relationships and plasmonic dynamics of the NFS are difficult to study experimentally and thus far rely predominately on computational methodologies, limiting their utilization. This study leverages the capabilities of ultrafast electron microscopy (UEM), specifically photon-induced near-field electron microscopy (PINEM), to probe the light-matter interactions within plasmonic NF structures. Here, the effects of shape, size, and plasmonic coupling of Pt@Au core-shell NFs on spatial and temporal characteristics of plasmon-enhanced localized electric fields are explored. Importantly, time-resolved PINEM analysis reveals that the plasmonic fields around hexagonal NF prisms exhibit a spatially dependent excitation and decay rate, indicating a nuanced interplay between the spatial geometry of the NF and the temporal evolution of the localized electric field. These results and observations uncover nanophotonic energy transfer dynamics in NFs and highlight their potential for applications in biosensing and photocatalysis.

Plasmonics↗
DOE OSTI2024

Development of Thermal Scattering Law and Cross Sections of Hydrogen in Paraffin Wax

Paraffin wax is frequently used as a neutron moderator and shielding material. The main component of paraffin wax is straight-chain alkanes (n-alkanes). The deposition of paraffin wax is primarily attributed to the crystallization of n-alkanes. It is important to gain a deeper understanding of the mechanisms underlying the behavior of paraffin wax, which would impact the thermal scattering Law (TSL) and cross sections and affect the analysis of neutronic and critical systems. In this work, a classical molecular dynamics (CMD) simulation model was used in LAMMPS to create the TSL and cross sections at room temperature and pressure. To generate the required velocity autocorrelation functions (VACF), previously published data were used to validate the approach and models by comparing them with key model parameters. The phonon density of state (DOS) was calculated using Fourier transformation of the normalized VACF. This DOS was used as the primary input to estimate the TSL (S($a$, $β$)) and cross sections of hydrogen in paraffin wax. The TSL and cross sections of hydrogen were estimated using the Full Law Analysis Scattering System Hub (FLASSH) code. The cross section of hydrogen in paraffin wax is consistent with other hydrocarbon materials such as polyethylene with deviations due to structure in the lowest energy region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Kilometer-Scale Hydrologic Exchange Flows in a Gravel Bed River Corridor and Their Implications to Solute Migration

In this work, a well-characterized field site along a major river corridor was used to investigate the dynamic pathways and impacts of subsurface hydrogeologic structures on kilometer-scale hydrologic exchange flows between river water and groundwater. A aqueous uranium (U aq ) plume exists at the site that discharges to the Columbia River. We performed temporally intensive monitoring of specific conductance (SpC) and U aq concentrations within the plume at increasing distances from the river shoreline and at locations both within and outside a presumed subsurface pathway of lateral hydrologic exchange. Specific conductance and U aq were utilized as in-situ tracers of hydrologic exchange and associated groundwater-surface water mixing. Monitoring data was collected for an approximate two year period during which seasonal river elevations varied by more than 2 m causing distinct events of river water intrusion and retreat from the near-shore aquifer, and large temporal variations in well-water analyte concentrations. Statistical clustering analysis was applied to identify well groupings exhibiting common time series behaviors. PFLOTRAN was implemented within a modeling domain of 3.3 x 1.9 km with dynamic flow boundary conditions and accurate subsurface topography for the basal aquitard underlying the aquifer. In-silico calculations of river water tracer behavior were performed to assess predominant flow directions and velocities influenced by river stage variations and variable aquitard topography, and their collective influences on SpC and U aq concentrations. We demonstrate complicated multidirectional flow behaviors at the kilometer scale resulting from hydrologic exchange and subsurface structure that influence plume dynamics and determine the overall system behavior.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

An approach to structural analysis using Moore-Shannon network reliability

We develop a formalism for approaching many questions dealing with network structure. The formalism is based on Shannon-Moore network reliability and on the Birnbaum definition of importance that uses it. The methods we suggest based on this formalism apply to a wide variety of dynamics on very general inter- action networks. They are designed to answer specific questions about how network structure affects particular aspects of the dynamics. We first introduce the concepts that make up the formalism, explain basic methods of using these concepts, and demonstrate applications to problems such as edge ranking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

MULTIFRACTAL STRUCTURES DETECTED BY VOYAGER 1 AT THE HELIOSPHERIC BOUNDARIES

To better understand the dynamics of turbulent systems, we have proposed a phenomenological model based on a generalized Cantor set with two rescaling and one weight parameters. In this Letter, using recent Voyager 1 magnetic field data, we extend our two-scale multifractal analysis further in the heliosheath beyond the heliospheric termination shock, and even now near the heliopause, when entering the interstellar medium for the first time in human history. We have identified the scaling inertial region for magnetized heliospheric plasma between the termination shock and the heliopause. We also show that the degree of multifractality decreases with the heliocentric distance and is still modulated by the phases of the solar cycle in the entire heliosphere including the heliosheath. Moreover, we observe the change of scaling toward a nonintermittent (nonmultifractal) behavior in the nearby interstellar medium, just beyond the heliopause. We argue that this loss of multifractal behavior could be a signature of the expected crossing of the heliopause by Voyager 2 in the near future. The results obtained demonstrate that our phenomenological multifractal model exhibits some properties of intermittent turbulence in the solar system plasmas, and we hope that it could shed light on universal characteristics of turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Super-Heat Resistant Polymer Nanocomposites Based on Heterocyclic Networks: Structure and Properties

The heterocyclic polymer network nanocomposites obtained from bisphtalonitrile and various (from 0.03 to 5 wt %) modified silicate montmorillonite (MMT) nanolayers are studied. The nanostructure together with thermal, relaxation, and elastic properties of the composites are characterized with transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDXS), dynamic mechanical analysis (DMA), and thermogravimetric analysis (TGA). DMA and TGA measurements were performed in air and nitrogen mediums in the temperature range from 20 to 600–900°C. There was a various degree of exfoliation of MMT in the matrix to form single nanolayers, as well as thin and “thick” packs of MMT nanolayers, depending on its amount. We showed that there are strong constraining dynamics effects of the matrix by nanoparticles and sharp dynamic heterogeneity in the glass transition. We found that there are possibilities of complete suppression of the latter and of preservation of elastic characteristics of the composites unchanged at the temperatures from 20 to 600°C. The nanocomposites exhibit uniquely high thermal properties. A glass transition temperature of 570°C and satisfactory thermal stability are achieved with preservation of integrity of the material up to ~500°C in air and up to ∼900°C in nitrogen.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

On the optical properties of carbon nanotubes. Part I. A general formula for the dynamical optical conductivity

This paper is the first one in a series of two articles in which we revisit the optical properties of single-walled carbon nanotubes (SWNTs). Produced by rolling up a graphene sheet, SWNTs owe their intriguing properties to their cylindrical quasi-one-dimensional (quasi-1D) structure (the ratio length/radius is experimentally of order of 10{sup 3}). We model SWNT by circular cylinders of small diameters on the surface of which the conduction electron gas is confined by the electric field generated by the fixed carbon ions. The pair-interaction potential considered is the 3D Coulomb potential restricted to the cylinder. To reflect the quasi-1D structure, we introduce a 1D effective many-body Hamiltonian which is the starting-point of our analysis. To investigate the optical properties, we consider a perturbation by a uniform time-dependent electric field modeling an incident light beam along the longitudinal direction. By using Kubo’s method, we derive within the linear response theory an asymptotic expansion in the low-temperature regime for the dynamical optical conductivity at fixed density of particles. The leading term only involves the eigenvalues and associated eigenfunctions of the (unperturbed) 1D effective many-body Hamiltonian and allows us to account for the sharp peaks observed in the optical absorption spectrum of SWNT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Comparative Study of High-Resolution LysB29(Nε-myristoyl) des(B30) Insulin Structures Display Novel Dynamic Causal Interrelations in Monomeric-Dimeric Motions

The treatment of insulin-dependent diabetes mellitus is characterized by artificial supplementation of pancreatic β-cell ability to regulate sugar levels in the blood. Even though various insulin analogs are crucial for reasonable glycemic control, understanding the dynamic mechanism of the insulin analogs may help to improve the best-protracted insulin analog to assist people with type 1 diabetes (T1D) to live comfortably while maintaining tight glycemic control. Here, we present the high-resolution crystal structure of NN304, known as insulin detemir, to 1.7 Å resolution at cryogenic temperature. We computationally further investigated our crystal structure’s monomeric-dimeric conformation and dynamic profile by comparing it with a previously available detemir structure (PDB ID: 1XDA). Our structure (PDB ID: 8HGZ), obtained at elevated pH, provides electrostatically triggered minor movements in the equilibrium between alternate conformational substates compared to the previous structure, suggesting it might induce an intermediate state in the dissociation pathway of the insulin detemir’s hexamer:dihexamer equilibrium. Supplemented with orientational cross-correlation analysis by a Gaussian network model (GNM), this alternate oligomeric conformation offers the distinct cooperative motions originated by loose coupling of distant conformational substates of a protracted insulin analog that has not been previously observed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Harnessing graph convolutional neural networks for identification of glassy states in metallic glasses

Graph Convolutional Neural Networks (GCNNs) have emerged as powerful tools for analyzing materials. In this study, we employ GCNNs to examine structural characteristics of CuZr metallic glasses (MGs) and identify their states. We use molecular dynamics to simulate the quenching process of CuZr, using cooling rates ranging from 10 9 to 10 15 K/s, to produce six unique glassy states. For each state, we create a dataset comprising 1,800 distinct samples. We evaluate the effectiveness of various GCNNs, including Graph Attention Neural Network (GANN), Graph Sample and AggreGatE (GraphSAGE), Graph Isomorphism Network (GIN), and Relational Graph Convolutional Neural Network (RGCN). GANN and GraphSAGE demonstrate comparable performance, achieving an overall accuracy of 81% in classifying the MG states. Furthermore, these results underscore the potential of GCNNs to detect subtle structural variances in disordered materials and point to broader application of deep learning in the analysis of MGs and other amorphous substances.

36 MATERIALS SCIENCE↗