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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Predictability of Localized Plasmonic Responses in Nanoparticle Assemblies

Design of nanoscale structures with desired optical properties is a key task for nanophotonics. In this work, the correlative relationship between local nanoparticle geometries and their plasmonic responses is established using encoder-decoder neural networks. In the im2spec network, the relationship between local particle geometries and local spectra is established via encoding the observed geometries to a small number of latent variables and subsequently decoding into plasmonic spectra; in the spec2im network, the relationship is reversed. Surprisingly, these reduced descriptions allow high-veracity predictions of local responses based on geometries for fixed compositions and surface chemical states. Analysis of the latent space distributions and the corresponding decoded and closest (in latent space) encoded images yields insight into the generative mechanisms of plasmonic interactions in the nanoparticle arrays. Ultimately, this approach creates a path toward determining configurations that yield the spectrum closest to the desired one, paving the way for stochastic design of nanoplasmonic structures.

nanoparticle arrays↗
DOE OSTI2018

Synthesis and photophysical properties of conformationally fixed tricarbocyanines with phosphonate groups

A method for the synthesis of a series of symmetric and asymmetric conformationally fixed tricarbocyanines was developed based on benzоindolenine containing ethyl phosphonate and diethyl phosphonate groups in the linker at the quaternary nitrogen atom of the indolenine fragment. The polymethine chain meso position was modified by nucleophilic substitution of chlorine with O- and N-nucleophiles. Their absorption and fluorescence spectra were recorded, the possibility of further use of phosphonate-substituted tricarbocyanines as biomarkers was demonstrated. The dark cytotoxicity of synthesized compounds was studied, the possibility of their accumulation in HCT116, MCF7 cancer cells was shown.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Certification and prediction of post-disturbance states in dynamic security assessment

Dynamic security assessment usually involves the simulation of system dynamics under large disturbances. The instant large disturbance occurs, the post-disturbance state of the system could deviate significantly from the pre-disturbance one. It is desirable and necessary to develop an efficient method to certify the existence of state and predict the approximate post-disturbance state because: (1) faster warning can be made in online assessment; and (2) the dynamic simulator can be given better initial values to calculate precise solutions, which prevents convergence failure brought on by poor initial values. We propose a novel approach for efficiently certifying and predicting the post-disturbance states in dynamic security assessment. Based on the fixed-point power flow mapping approach applied to salient pole generator models, the criterion for determining the existence and uniqueness of the post-disturbance solution is derived, and the bounds of post-disturbance solution can be rigorously characterized.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Accurate derivative evaluation for any Grad–Shafranov solver

We present a numerical scheme that can be combined with any fixed boundary finite element based Poisson or Grad–Shafranov solver to compute the first and second partial derivatives of the solution to these equations with the same order of convergence as the solution itself. At the heart of our scheme is an efficient and accurate computation of the Dirichlet to Neumann map through the evaluation of a singular volume integral and the solution to a Fredholm integral equation of the second kind. Our numerical method is particularly useful for magnetic confinement fusion simulations, since it allows the evaluation of quantities such as the magnetic field, the parallel current density and the magnetic curvature with much higher accuracy than has been previously feasible on the affordable coarse grids that are usually implemented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Imaging particle collision data for event classification using machine learning

We propose a method to organize experimental data from particle collision experiments in a general format which can enable a simple visualisation and effective classification of collision data using machine learning techniques. The method is based on sparse fixed-size matrices with single- and two-particle variables containing information on identified particles and jets. As a result, we illustrate this method using an example of searches for new physics at the LHC experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Coarse grained simulation of convectively driven turbulent mixing, transition, and turbulence decay

Accurate predictions with quantifiable uncertainties are essential to many practical turbulent flow applications exhibiting extreme geometrical complexity and broad ranges of length and time scales. Under-resolved computer simulations are typically unavoidable in such applications, and implicit large-eddy simulation (ILES) often becomes the effective strategy. In this work, we focus on assessing ILES initialized with well-characterized 25 6 3 homogeneous isotropic turbulence datasets generated with direct numerical simulation (DNS). ILES solutions based on the LANL xRAGE code are studied as function of resolution for 6 4 3 , 12 8 3 , 25 6 3 , and 51 2 3 grids. ILES performance of new directionally-unsplit high-order numerical hydrodynamics algorithms in xRAGE is examined in this context. Compared to the initial 25 6 3 DNS, we find longer inertial subranges and higher turbulence Reynolds number (Re) for 25 6 3 and 51 2 3 xRAGE — attributed to having linked DNS (Navier–Stokes based) solutions to nominally inviscid (higher Re) Euler based ILES solutions. For fixed 25 6 3 resolution, we find that significantly larger simulated turbulence Re can be achieved with the higher-order unsplit (vs. split) discretizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Surface effect on resonant properties of nanowires predicted by an elastic theory for nanomaterials

A recently developed continuum theory considering surface effect in nanomaterials is adopted to investigate the resonant properties of nanowires with different boundary conditions in the present paper. The main feature of the adopted theory is that the surface effect in nanomaterials is characterized by the surface energy density of the corresponding bulk materials and the surface relaxation parameter in nanoscale. Based on a fixed-fixed beam model and a cantilever one, the governing equation of resonant frequency for corresponding nanowires is obtained. Numerical calculation of the fundamental resonant frequency is carried out, the result of which is well consistent with the existing numerical ones. Comparing to the result predicted by the conventionally structural dynamics, the resonant frequency of a fixed-fixed nanowire is improved, while that of a cantilever nanowire is weakened due to the surface effect. Both a decreasing characteristic size (height or diameter) and an increasing aspect ratio could further enhance the varying trend of resonant properties for both kinds of nanowires. The present result should be helpful for the design of nano-devices and nanostructures related to nanowires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗
DOE OSTI2018

Load-Flow in Multiphase Distribution Networks: Existence, Uniqueness, Non-Singularity, and Linear Models

This paper considers unbalanced multiphase distribution systems with generic topology and different load models, and extends the Z-bus iterative load-flow algorithm based on a fixed-point interpretation of the AC load-flow equations. Explicit conditions for existence and uniqueness of load-flow solutions are presented. These conditions also guarantee convergence of the load-flow algorithm to the unique solution. The proposed methodology is applicable to generic systems featuring (i) wye connections; (ii) ungrounded delta connections; (iii) a combination of wye-connected and delta-connected sources/loads; and, (iv) a combination of line-to-line and line-to-grounded-neutral devices at the secondary of distribution transformers. Further, a sufficient condition for the non-singularity of the load-flow Jacobian is proposed. Lastly, linear load-flow models are derived, and their approximation accuracy is analyzed. Theoretical results are corroborated through experiments on IEEE test feeders.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

SU-F-BRD-05: Dosimetric Comparison of Protocol-Based SBRT Lung Treatment Modalities: Statistically Significant VMAT Advantages Over Fixed- Beam IMRT

Purpose: The purpose of this study is to inter-compare and find statistically significant differences between flattened field fixed-beam (FB) IMRT with flattening-filter free (FFF) volumetric modulated arc therapy (VMAT) for stereotactic body radiation therapy SBRT. Methods: SBRT plans using FB IMRT and FFF VMAT were generated for fifteen SBRT lung patients using 6 MV beams. For each patient, both IMRT and VMAT plans were created for comparison. Plans were generated utilizing RTOG 0915 (peripheral, 10 patients) and RTOG 0813 (medial, 5 patients) lung protocols. Target dose, critical structure dose, and treatment time were compared and tested for statistical significance. Parameters of interest included prescription isodose surface coverage, target dose heterogeneity, high dose spillage (location and volume), low dose spillage (location and volume), lung dose spillage, and critical structure maximum- and volumetric-dose limits. Results: For all criteria, we found equivalent or higher conformality with VMAT plans as well as reduced critical structure doses. Several differences passed a Student's t-test of significance: VMAT reduced the high dose spillage, evaluated with conformality index (CI), by an average of 9.4%±15.1% (p=0.030) compared to IMRT. VMAT plans reduced the lung volume receiving 20 Gy by 16.2%±15.0% (p=0.016) compared with IMRT. For the RTOG 0915 peripheral lesions, the volumes of lung receiving 12.4 Gy and 11.6 Gy were reduced by 27.0%±13.8% and 27.5%±12.6% (for both, p<0.001) in VMAT plans. Of the 26 protocol pass/fail criteria, VMAT plans were able to achieve an average of 0.2±0.7 (p=0.026) more constraints than the IMRT plans. Conclusions: FFF VMAT has dosimetric advantages over fixed beam IMRT for lung SBRT. Significant advantages included increased dose conformity, and reduced organs-at-risk doses. The overall improvements in terms of protocol pass/fail criteria were more modest and will require more patient data to establish difference trends of more statistical significance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Cyclotrons and FFAG Accelerators as Drivers for ADS

Our review summarizes projects and studies on circular accelerators proposed for driving subcritical reactors. The early isochronous cyclotron cascades, proposed about 20 years ago, and the evolution of these layouts up to the most recent solutions or designs based on cyclotrons and fixed field alternating gradient accelerators, are reported. Additionally, the newest ideas and their prospects for development are discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Sparsity-Promoting Optimal Wide-Area Control of Power Networks

Inter-area oscillations in bulk power systems are typically poorly controllable by means of local decentralized control. Recent research efforts have been aimed at developing wide-area control strategies that involve communication of remote signals. In conventional wide-area control, the control structure is fixed a priori typically based on modal criteria. In contrast, here we employ the recently-introduced paradigm of sparsity-promoting optimal control to simultaneously identify the optimal control structure and optimize the closed-loop performance. To induce a sparse control architecture, we regularize the standard quadratic performance index with an ℓ 1 -penalty on the feedback matrix. The quadratic objective functions are inspired by the classic slow coherency theory and are aimed at imitating homogeneous networks without inter-area oscillations. We use the New England power grid model to demonstrate that the proposed combination of the sparsity-promoting control design with the slow coherency objectives performs almost as well as the optimal centralized control while only making use of a single wide-area communication link. In addition to this nominal performance, we also demonstrate that our control strategy yields favorable robustness margins and that it can be used to identify a sparse control architecture for control design via alternative means.

25 ENERGY STORAGE↗
DOE OSTI2017

The Physiological Functions and Structural Determinants of Catalytic Bias in the [FeFe]-Hydrogenases CpI and CpII of Clostridium pasteurianum Strain W5

Here, the first generation of biochemical studies of complex, iron-sulfur-cluster-containing [FeFe]-hydrogenases and Mo-nitrogenase were carried out on enzymes purified from Clostridium pasteurianum (strain W5). Previous studies suggested that two distinct [FeFe]-hydrogenases are expressed differentially under nitrogen-fixing and non-nitrogen-fixing conditions. As a result, the first characterized [FeFe]-hydrogenase (CpI) is presumed to have a primary role in central metabolism, recycling reduced electron carriers that accumulate during fermentation via proton reduction. A role for capturing reducing equivalents released as hydrogen during nitrogen fixation has been proposed for the second hydrogenase, CpII. Biochemical characterization of CpI and CpII indicated CpI has extremely high hydrogen production activity in comparison to CpII, while CpII has elevated hydrogen oxidation activity in comparison to CpI when assayed under the same conditions. This suggests that these enzymes have evolved a catalytic bias to support their respective physiological functions. Using the published genome of C. pasteurianum (strain W5) hydrogenase sequences were identified, including the already known [NiFe]-hydrogenase, CpI, and CpII sequences, and a third hydrogenase, CpIII was identified in the genome as well. Quantitative real-time PCR experiments were performed in order to analyze transcript abundance of the hydrogenases under diazotrophic and non-diazotrophic growth conditions. There is a markedly reduced level of CpI gene expression together with concomitant increases in CpII gene expression under nitrogen-fixing conditions. Structure-based analyses of the CpI and CpII sequences reveal variations in their catalytic sites that may contribute to their alternative physiological roles. This work demonstrates that the physiological roles of CpI and CpII are to evolve and to consume hydrogen, respectively, in concurrence with their catalytic activities in vitro , with CpII capturing excess reducing equivalents under nitrogen fixation conditions. Comparison of the primary sequences of CpI and CpII and their homologs provides an initial basis for identifying key structural determinants that modulate hydrogen production and hydrogen oxidation activities.

09 BIOMASS FUELS↗
DOE OSTI2016

What shapes the far-infrared spectral energy distributions of galaxies?

To explore the connection between the global physical properties of galaxies and their far-infrared (FIR) spectral energy distributions (SEDs), we study the variation in the FIR SEDs of a set of 51 hydrodynamically simulated galaxies, both mergers and isolated systems representative of low- and high-redshift galaxies, that are generated by performing dust radiative transfer in post-processing. We study the FIR SEDs using principal component (PC) analysis, and find that 97% of the variance in the sample can be explained by two PCs. The first PC characterizes the wavelength of the peak of the FIR SED, and the second encodes the breadth of the SED. We find that the coefficients of both PCs can be predicted well using a double power law in terms of the IR luminosity and dust mass, which suggests that these two physical properties are the primary determinants of galaxies’ FIR SED shapes. Incorporating galaxy sizes does not significantly improve our ability to predict the FIR SEDs. Our results suggest that the observed redshift evolution in the effective dust temperature at a fixed IR luminosity is not driven by geometry: the SEDs of z∼2−3 ultraluminous IR galaxies (ULIRGs) are cooler than those of local ULIRGs, not because the high-redshift galaxies are more extended, but rather because they have higher dust masses at fixed IR luminosity. Finally, based on our simulations, we introduce a two-parameter set of SED templates that depend on both IR luminosity and dust mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

The Role of Dredge-up in Double White Dwarf Mergers

We present the results of an investigation of the dredge-up and mixing during the merger of two white dwarfs (WDs) with different chemical compositions by conducting hydrodynamic simulations of binary mergers for three representative mass ratios. In all the simulations, the total mass of the two WDs is $\lesssim$1.0 M ⊙ . Mergers involving a CO and a He WD have been suggested as a possible formation channel for R Coronae Borealis (RCB)–type stars, and we are interested in testing if such mergers lead to conditions and outcomes in agreement with observations. Even if the conditions during the merger and subsequent nucleosynthesis favor the production of 18 O, the merger must avoid dredging up large amounts of 16 O, or else it will be difficult to produce sufficient 18 O to explain the oxygen ratio observed to be of order unity. Here, we performed a total of nine simulations using two different grid-based hydrodynamics codes using fixed and adaptive meshes and one smooth particle hydrodynamics (SPH) code. We find that in most of the simulations, >10 -2 M ⊙ of 16 O is indeed dredged up during the merger. However, in SPH simulations where the accretor is a hybrid He/CO WD with a ~0.1 M ⊙ layer of helium on top, we find that no 16 O is being dredged up, while in the q = 0.8 simulation <10 -4 M ⊙ of 16 O has been brought up, making a WD binary consisting of a hybrid CO/He WD and a companion He WD an excellent candidate for the progenitor of RCB stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evaluating the effect of alternative carbon allocation schemes in a land surface model (CLM4.5) on carbon fluxes, pools, and turnover in temperate forests

Abstract. How carbon (C) is allocated to different plant tissues (leaves, stem, and roots) determines how long C remains in plant biomass and thus remains a central challenge for understanding the global C cycle. We used a diverse set of observations (AmeriFlux eddy covariance tower observations, biomass estimates from tree-ring data, and leaf area index (LAI) measurements) to compare C fluxes, pools, and LAI data with those predicted by a land surface model (LSM), the Community Land Model (CLM4.5). We ran CLM4.5 for nine temperate (including evergreen and deciduous) forests in North America between 1980 and 2013 using four different C allocation schemes: i. dynamic C allocation scheme (named "D-CLM4.5") with one dynamic allometric parameter, which allocates C to the stem and leaves to vary in time as a function of annual net primary production (NPP); ii. an alternative dynamic C allocation scheme (named "D-Litton"), where, similar to (i), C allocation is a dynamic function of annual NPP, but unlike (i) includes two dynamic allometric parameters involving allocation to leaves, stem, and coarse roots; iii.&ndash;iv. a fixed C allocation scheme with two variants, one representative of observations in evergreen (named "F-Evergreen") and the other of observations in deciduous forests (named "F-Deciduous"). D-CLM4.5 generally overestimated gross primary production (GPP) and ecosystem respiration, and underestimated net ecosystem exchange (NEE). In D-CLM4.5, initial aboveground biomass in 1980 was largely overestimated (between 10 527 and 12 897 g C m −2 ) for deciduous forests, whereas aboveground biomass accumulation through time (between 1980 and 2011) was highly underestimated (between 1222 and 7557 g C m −2 ) for both evergreen and deciduous sites due to a lower stem turnover rate in the sites than the one used in the model. D-CLM4.5 overestimated LAI in both evergreen and deciduous sites because the leaf C–LAI relationship in the model did not match the observed leaf C–LAI relationship at our sites. Although the four C allocation schemes gave similar results for aggregated C fluxes, they translated to important differences in long-term aboveground biomass accumulation and aboveground NPP. For deciduous forests, D-Litton gave more realistic C stem ∕ C leaf ratios and strongly reduced the overestimation of initial aboveground biomass and aboveground NPP for deciduous forests by D-CLM4.5. We identified key structural and parameterization deficits that need refinement to improve the accuracy of LSMs in the near future. These include changing how C is allocated in fixed and dynamic schemes based on data from current forest syntheses and different parameterization of allocation schemes for different forest types. Our results highlight the utility of using measurements of aboveground biomass to evaluate and constrain the C allocation scheme in LSMs, and suggest that stem turnover is overestimated by CLM4.5 for these AmeriFlux sites. Understanding the controls of turnover will be critical to improving long-term C processes in LSMs.

54 ENVIRONMENTAL SCIENCES↗