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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Anti-survivin single-domain antibodies derived from an artificial library including three synthetic random regions by in vitro selection using cDNA display

Highlights: • Single-domain antibodies can be selected with an artificial DNA library synthesized chemically. • cDNA display method is useful for in vitro selection from a large single-domain antibodies library (e.g. 1013). • A Brevibacillus protein expression system is suitable for synthesis of functional single-domain antibodies. Single-domain antibodies (variable domain of the heavy chain of a heavy chain antibody; VHH) are promising reagents for therapeutics and diagnostics because of their stability, cost-effective production and material workability as a small antibody. Currently, general acquisition of a VHH using immunization of camelids is inconvenient from the standpoint of animal protection, cost and the process is time-consuming. Thus, a straightforward and efficient method for screening VHHs against a target molecule is required. In this study, we examined whether in vitro selection of a VHH against a target protein could be performed by a cDNA display method with an artificial VHH library that had the three complementarity-determining regions (CDRs) randomized by chemical synthesis. The results revealed that a particular VHH against survivin, which is a member of the inhibitor of apoptosis family, was selected with affinity in the range of 10{sup −7} to 10{sup −8} M. The in vitro selection of a VHH using cDNA display with an artificial synthesized library without animal immunization was shown to be effective for rapid and inexpensive screening of VHHs against a target protein.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Redox Defect Thermochemistry of FeAl 2 O 4 Hercynite in Water Splitting from First-Principles Methods

Solar thermochemical hydrogen (STCH) production is a promising route to produce fuels from sunlight via high-temperature water splitting. However, efficient and technologically viable implementations of this process only allow a narrow window of thermodynamic boundary conditions that can be used to cycle the system, thus limiting the design space for suitable metal oxide redox mediators. An oxygen defect redox mechanism can contribute a favorable reduction entropy to expand this window, and computational evaluation of materials with high oxygen defect entropies could play a pivotal role in guiding the discovery and design of suitable oxides. This study employs first-principles calculations to investigate the redox mediating defect mechanism of the STCH candidate material, hercynite (FeAl 2 O 4 ). We compare the results of total energy calculations from density functional theory (DFT) with beyond-DFT approaches, including hybrid functionals and the random phase approximation, which are among the most advanced methods currently feasible for supercell defect calculations. Using the predicted formation energies, we perform thermodynamic modeling of FeAl2O4 reduction and oxidation via free energy minimization that incorporates ideal gas, configurational, and vibrational entropy contributions evaluated within the quasi-harmonic approximation. Special attention is devoted to understanding interactions among co-existing defects, such as the association of pairs and complexes of O vacancies and cation antisite defects, and the effect of mutually compensating defect charges. Our results corroborate the notion that the details of defect interactions can be decisive for the viability of hydrogen production within the desirable STCH process window.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SU-F-T-272: Patient Specific Quality Assurance of Prostate VMAT Plans with Portal Dosimetry

Purpose: To evaluate the effectiveness of using the Portal Dosimetry (PD) method for patient specific quality assurance of prostate VMAT plans. Methods: As per institutional protocol all VMAT plans were measured using the Varian Portal Dosimetry (PD) method. A gamma evaluation criterion of 3%-3mm with a minimum area gamma pass rate (gamma <1) of 95% is used clinically for all plans. We retrospectively evaluated the portal dosimetry results for 170 prostate patients treated with VMAT technique. Three sets of criterions were adopted for re-evaluating the measurements; 3%-3mm, 2%-2mm and 1%-1mm. For all criterions two areas, Field+1cm and MLC-CIAO were analysed.To ascertain the effectiveness of the portal dosimetry technique in determining the delivery accuracy of prostate VMAT plans, 10 patients previously measured with portal dosimetry, were randomly selected and their measurements repeated using the ArcCHECK method. The same criterion used in the analysis of PD was used for the ArcCHECK measurements. Results: All patient plans reviewed met the institutional criteria for Area Gamma pass rate. Overall, the gamma pass rate (gamma <1) decreases for 3%-3mm, 2%-2mm and 1%-1mm criterion. For each criterion the pass rate was significantly reduced when the MLC-CIAO was used instead of FIELD+1cm. There was noticeable change in sensitivity for MLC-CIAO with 2%-2mm criteria and much more significant reduction at 1%-1mm. Comparable results were obtained for the ArcCHECK measurements. Although differences were observed between the clockwise verses the counter clockwise plans in both the PD and ArcCHECK measurements, this was not deemed to be statistically significant. Conclusion: This work demonstrates that Portal Dosimetry technique can be effectively used for quality assurance of VMAT plans. Results obtained show similar sensitivity compared to ArcCheck. To reveal certain delivery inaccuracies, the use of a combination of criterions may provide an effective way in improving the overall sensitivity of PD. Funding provided in part by the Prostate Ride for Dad, Kitchener-Waterloo, Canada.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Heavy-ion collisions and fission dynamics with the time-dependent Hartree–Fock theory and its extensions

Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree–Fock (TDHF) theory and its extensions to include pairing correlations and quantum fluctuations. The TDHF theory is the lowest level of approximation of a range of methods to solve the quantum many-body problem, showing its universality to describe many-fermion dynamics at the mean-field level. The range of applications of TDHF to describe realistic systems allowing for detailed comparisons with experiment has considerably increased. For instance, TDHF is now commonly used to investigate fusion, multi-nucleon transfer and quasi-fission reactions. Thanks to the inclusion of pairing correlations, it has also recently led to breakthroughs in our description of the saddle to scission evolution, and, in particular, the non-adiabatic effects near scission. Beyond mean-field approaches such as the time-dependent random-phase approximation (TDRPA) and stochastic mean-field methods have reached the point where they can be used for realistic applications. We review recent progresses in both techniques and applications to heavy-ion collision and fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Algorithms for propagating uncertainty across heterogeneous domains

We address an important research area in stochastic multi-scale modeling, namely the propagation of uncertainty across heterogeneous domains characterized by partially correlated processes with vastly different correlation lengths. This class of problems arise very often when computing stochastic PDEs and particle models with stochastic/stochastic domain interaction but also with stochastic/deterministic coupling. The domains may be fully embedded, adjacent or partially overlapping. The fundamental open question we address is the construction of proper transmission boundary conditions that preserve global statistical properties of the solution across different subdomains. Often, the codes that model different parts of the domains are black-box and hence a domain decomposition technique is required. No rigorous theory or even effective empirical algorithms have yet been developed for this purpose, although interfaces defined in terms of functionals of random fields (e.g., multi-point cumulants) can overcome the computationally prohibitive problem of preserving sample-path continuity across domains. The key idea of the different methods we propose relies on combining local reduced-order representations of random fields with multi-level domain decomposition. Specifically, we propose two new algorithms: The first one enforces the continuity of the conditional mean and variance of the solution across adjacent subdomains by using Schwarz iterations. The second algorithm is based on PDE-constrained multi-objective optimization, and it allows us to set more general interface conditions. The effectiveness of these new algorithms is demonstrated in numerical examples involving elliptic problems with random diffusion coefficients, stochastically advected scalar fields, and nonlinear advection-reaction problems with random reaction rates.

Cho, Heyrim↗
DOE OSTI2021

Evaluation of Time-Series Gap-Filling Methods for Solar Irradiance Applications

A complete solar resource data set is essential for any stage of a solar energy project - from feasibility studies to daily operations. But measured or modeled solar resource data are prone to data gaps and data quality issues. To mitigate these issues, a data imputation process should be implemented to obtain a complete and reliable temporal and spatial data series. This study focused on imputing temporal scales by applying random and artificial data gaps and then implementing eight imputation methods, including the Kalman filtering and smoothing and stine interpolations. These methods were implemented on 1-minute to half hourly irradiance data for 1 year using a few locations from the National Solar Radiation Database (NSRDB) and ground measurement data set. The results demonstrated that some of the simpler methods, such as the stine and linear interpolation methods, were the relatively best models based on the statistical metrics for imputing NSRDB and ground measurement data, respectively.

14 SOLAR ENERGY↗
DOE OSTI2021

Packetized energy management control systems and methods of using the same

Aspects of the present disclosure include anonymous, asynchronous, and randomized control schemes for distributed energy resources (DERs). Such control schemes may include packetized energy management (PEM) control schemes for managing DERs that may provide near-optimal tracking performance under imperfect information and consumer quality of service (QoS) constraints.

Frolik, Jeffrey↗
DOE OSTI2020

Estimating rates and patterns of diversification with incomplete sampling: a case study in the rosids

Premise Recent advances in generating large‐scale phylogenies enable broad‐scale estimation of species diversification. These now common approaches typically are characterized by (1) incomplete species coverage without explicit sampling methodologies and/or (2) sparse backbone representation, and usually rely on presumed phylogenetic placements to account for species without molecular data. We used empirical examples to examine the effects of incomplete sampling on diversification estimation and provide constructive suggestions to ecologists and evolutionary biologists based on those results. Methods We used a supermatrix for rosids and one well‐sampled subclade (Cucurbitaceae) as empirical case studies. We compared results using these large phylogenies with those based on a previously inferred, smaller supermatrix and on a synthetic tree resource with complete taxonomic coverage. Finally, we simulated random and representative taxon sampling and explored the impact of sampling on three commonly used methods, both parametric (RPANDA and BAMM) and semiparametric (DR). Results We found that the impact of sampling on diversification estimates was idiosyncratic and often strong. Compared to full empirical sampling, representative and random sampling schemes either depressed or inflated speciation rates, depending on methods and sampling schemes. No method was entirely robust to poor sampling, but BAMM was least sensitive to moderate levels of missing taxa. Conclusions We suggest caution against uncritical modeling of missing taxa using taxonomic data for poorly sampled trees and in the use of summary backbone trees and other data sets with high representative bias, and we stress the importance of explicit sampling methodologies in macroevolutionary studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Switching characteristics for ferroelectric random access memory based on RC model in poly(vinylidene fluoride-trifluoroethylene) ultrathin films

The switching characteristic of the poly(vinylidene fluoride-trifluoroethlene) (P(VDF-TrFE)) films have been studied at different ranges of applied electric field. It is suggest that the increase of the switching speed upon nucleation protocol and the deceleration of switching could be related to the presence of a non-ferroelectric layer. Remarkably, a capacitor and resistor (RC) links model plays significant roles in the polarization switching dynamics of the thin films. For P(VDF-TrFE) ultrathin films with electroactive interlayer, it is found that the switching dynamic characteristics are strongly affected by the contributions of resistor and non-ferroelectric (non-FE) interface factors. A corresponding experiment is designed using poly(3,4-ethylene dioxythiophene):poly(styrene sulfonic) (PEDOT-PSSH) as interlayer with different proton concentrations, and the testing results show that the robust switching is determined by the proton concentration in interlayer and lower leakage current in circuit to reliable applications of such polymer films. These findings provide a new feasible method to enhance the polarization switching for the ferroelectric random access memory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Milky Way mass with K giants and BHB stars using LAMOST, SDSS/SEGUE, and Gaia : 3D spherical Jeans equation and tracer mass estimator

ABSTRACT We measure the enclosed Milky Way mass profile to Galactocentric distances of ∼70 and ∼50 kpc using the smooth, diffuse stellar halo samples of Bird et al. The samples are Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) and Sloan Digital Sky Survey/Sloan Extension for Galactic Understanding and Exploration (SDSS/SEGUE) K giants (KG) and SDSS/SEGUE blue horizontal branch (BHB) stars with accurate metallicities. The 3D kinematics are available through LAMOST and SDSS/SEGUE distances and radial velocities and Gaia DR2 proper motions. Two methods are used to estimate the enclosed mass: 3D spherical Jeans equation and Evans et al. tracer mass estimator (TME). We remove substructure via the Xue et al. method based on integrals of motion. We evaluate the uncertainties on our estimates due to random sampling noise, systematic distance errors, the adopted density profile, and non-virialization and non-spherical effects of the halo. The tracer density profile remains a limiting systematic in our mass estimates, although within these limits we find reasonable agreement across the different samples and the methods applied. Out to ∼70 and ∼50 kpc, the Jeans method yields total enclosed masses of 4.3 ± 0.95 (random) ±0.6 (systematic) × 1011 M⊙ and 4.1 ± 1.2 (random) ±0.6 (systematic) × 1011 M⊙ for the KG and BHB stars, respectively. For the KG and BHB samples, we find a dark matter virial mass of $M_{200}=0.55^{+0.15}_{-0.11}$ (random) ±0.083 (systematic) × 1012 M⊙ and $M_{200}=1.00^{+0.67}_{-0.33}$ (random) ±0.15 (systematic) × 1012 M⊙, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

SATYA: Defending Against Adversarial Attacks Using Statistical HypothesisTesting

The paper presents a new defense against adversarial attacks for deep neural networks. We demonstrate the effectiveness of our approach against the popular adversarial image generation method DeepFool. Our approach uses Wald’s Sequential Probability Ratio Test to sufficiently sample a carefully chosen neighborhood around an input image to determine the correct label of the image. On a benchmark of 50,000 randomly chosen adversarial images generated by DeepFool we demonstrate that our method SATYA is able to recover the correct labels for 95.76% of the images for CaffeNet and 97.43% of the correct label for GoogLeNet.

Raj, Sunny↗
DOE OSTI2016

Analysis of the Uncertainty in Wind Measurements from the Atmospheric Radiation Measurement Doppler Lidar during XPIA: Field Campaign Report

In March and April of 2015, the ARM Doppler lidar that was formerly operated at the Tropical Western Pacific site in Darwin, Australia (S/N 0710-08) was deployed to the Boulder Atmospheric Observatory (BAO) for the eXperimental Planetary boundary-layer Instrument Assessment (XPIA) field campaign. The goal of the XPIA field campaign was to investigate methods of using multiple Doppler lidars to obtain high-resolution three-dimensional measurements of winds and turbulence in the atmospheric boundary layer, and to characterize the uncertainties in these measurements. The ARM Doppler lidar was one of many Doppler lidar systems that participated in this study. During XPIA the 300-m tower at the BAO site was instrumented with well-calibrated sonic anemometers at six levels. These sonic anemometers provided highly accurate reference measurements against which the lidars could be compared. Thus, the deployment of the ARM Doppler lidar during XPIA offered a rare opportunity for the ARM program to characterize the uncertainties in their lidar wind measurements. Results of the lidar-tower comparison indicate that the lidar wind speed measurements are essentially unbiased (~1cm s-1), with a random error of approximately 50 cm s-1. Two methods of uncertainty estimation were tested. The first method was found to produce uncertainties that were too low. The second method produced estimates that were more accurate and better indicators of data quality. As of December 2015, the first method is being used by the ARM Doppler lidar wind value-added product (VAP). One outcome of this work will be to update this VAP to use the second method for uncertainty estimation.

Atmospheric boundary layer, lidar-derived wind spe↗
DOE OSTI2018

A Gain Scheduling Wide-Area Damping Controller for the Efficient Integration of Photovoltaic Plant

With photovoltaic generation increasing, the wide-area oscillation has a vital influence on the long-distance power transmission of photovoltaic power. For an efficient integration of photovoltaic generation, a gain scheduling wide-area damping controller (WADC) is designed to guarantee system damping performance under a wide-area signal delay and a changing operating condition, which could be aggravated by the fluctuant and uncertain photovoltaic generation. A linear parameter-varying (LPV) model is proposed to represent all possible operating conditions within varying ranges of the photovoltaic generation and the load. Then, a tensor product (TP) model transformation is applied to transform the LPV model into a TP model. Based on the TP model, a parallel distributed compensation controller (PDC) framework is adopted to design the gain scheduling WADC, which is solved by linear matrix inequalities (LMIs) considering the accommodation to the random interval delay. In addition, a staircase basis function method is proposed to reduce the conservatism of LMIs within the PDC framework. The gain of the proposed WADC will be adjusted according to the operating condition acknowledged through the real-time scheduling and control center, once a wide-area oscillation is detected. Lastly, the performance of the proposed WADC is verified by a 2-area 4-machine system and a 68-bus 16-machine system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Monte Carlo Event Generation with Continuous Normalizing Flows

We apply continuous normalizing flows trained with the flow matching method to the problem of phase-space sampling in Monte Carlo event generation for high-energy collider physics. Focusing on lepton-pair and top-quark pair production with multiple jets, the two computationally most expensive processes at the Large Hadron Collider, we train helicity-conditioned continuous normalizing flows to remap the random numbers used in matrix element evaluation. Compared to standard methods, we achieve unweighting efficiency improvements by factors of up to 184 and 25 for the two processes at their respective highest jet number, at the cost of an increased evaluation time. When combining the advantages of continuous normalizing flows with the fast evaluation times of coupling-layer-based flows, using the RegFlow approach, we find parton-level unweighted event generation walltime gains of about a factor of 10 at the highest jet numbers. These substantial gains highlight the promise of samplers based on machine learning for next-generation collider experiments.

Bothmann, Enrico [CERN; Gottingen U.] (ORCID:00000↗
DOE OSTI2015

Dosimetry Modeling for Focal Low-Dose-Rate Prostate Brachytherapy

Purpose: Focal brachytherapy targeted to an individual lesion(s) within the prostate may reduce side effects experienced with whole-gland brachytherapy. The outcomes of a consensus meeting on focal prostate brachytherapy were used to investigate optimal dosimetry of focal low-dose-rate (LDR) prostate brachytherapy targeted using multiparametric magnetic resonance imaging (mp-MRI) and transperineal template prostate mapping (TPM) biopsy, including the effects of random and systematic seed displacements and interseed attenuation (ISA). Methods and Materials: Nine patients were selected according to clinical characteristics and concordance of TPM and mp-MRI. Retrospectively, 3 treatment plans were analyzed for each case: whole-gland (WG), hemi-gland (hemi), and ultra-focal (UF) plans, with 145-Gy prescription dose and identical dose constraints for each plan. Plan robustness to seed displacement and ISA were assessed using Monte Carlo simulations. Results: WG plans used a mean 28 needles and 81 seeds, hemi plans used 17 needles and 56 seeds, and UF plans used 12 needles and 25 seeds. Mean D90 (minimum dose received by 90% of the target) and V100 (percentage of the target that receives 100% dose) values were 181.3 Gy and 99.8% for the prostate in WG plans, 195.7 Gy and 97.8% for the hemi-prostate in hemi plans, and 218.3 Gy and 99.8% for the focal target in UF plans. Mean urethra D10 was 205.9 Gy, 191.4 Gy, and 92.4 Gy in WG, hemi, and UF plans, respectively. Mean rectum D2 cm{sup 3} was 107.5 Gy, 77.0 Gy, and 42.7 Gy in WG, hemi, and UF plans, respectively. Focal plans were more sensitive to seed displacement errors: random shifts with a standard deviation of 4 mm reduced mean target D90 by 14.0%, 20.5%, and 32.0% for WG, hemi, and UF plans, respectively. ISA has a similar impact on dose-volume histogram parameters for all plan types. Conclusions: Treatment planning for focal LDR brachytherapy is feasible. Dose constraints are easily met with a notable reduction to organs at risk. Treating smaller targets makes seed positioning more critical.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

MAPredict: Static Analysis Driven Memory Access Prediction Framework for Modern CPUs

Application memory access patterns are crucial in deciding how much traffic is served by the cache and forwarded to the dynamic random-access memory (DRAM). However, predicting such memory traffic is difficult because of the interplay of prefetchers, compilers, parallel execution, and innovations in manufacturer-specific micro-architectures. This research introduced MAPredict, a static analysis-driven framework that addresses these challenges to predict last-level cache (LLC)-DRAM traffic. By exploring and analyzing the behavior of modern Intel processors, MAPredict formulates cache-aware analytical models. MAPredict invokes these models to predict LLC-DRAM traffic by combining the application model, machine model, and user-provided hints to capture dynamic information. MAPredict successfully predicts LLC-DRAM traffic for different regular access patterns and provides the means to combine static and empirical observations for irregular access patterns. Evaluating 130 workloads from six applications on recent Intel micro-architectures, MAPredict yielded an average accuracy of 99% for streaming, 91% for strided, and 92% for stencil patterns. By coupling static and empirical methods, up to 97% average accuracy was obtained for random access patterns on different micro-architectures.

Monil, M. A. H.↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗