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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

MO-F-CAMPUS-I-04: Characterization of Fan Beam Coded Aperture Coherent Scatter Spectral Imaging Methods for Differentiation of Normal and Neoplastic Breast Structures

Purpose: This study intends to characterize the spectral and spatial resolution limits of various fan beam geometries for differentiation of normal and neoplastic breast structures via coded aperture coherent scatter spectral imaging techniques. In previous studies, pencil beam raster scanning methods using coherent scatter computed tomography and selected volume tomography have yielded excellent results for tumor discrimination. However, these methods don’t readily conform to clinical constraints; primarily prolonged scan times and excessive dose to the patient. Here, we refine a fan beam coded aperture coherent scatter imaging system to characterize the tradeoffs between dose, scan time and image quality for breast tumor discrimination. Methods: An X-ray tube (125kVp, 400mAs) illuminated the sample with collimated fan beams of varying widths (3mm to 25mm). Scatter data was collected via two linear-array energy-sensitive detectors oriented parallel and perpendicular to the beam plane. An iterative reconstruction algorithm yields images of the sample’s spatial distribution and respective spectral data for each location. To model in-vivo tumor analysis, surgically resected breast tumor samples were used in conjunction with lard, which has a form factor comparable to adipose (fat). Results: Quantitative analysis with current setup geometry indicated optimal performance for beams up to 10mm wide, with wider beams producing poorer spatial resolution. Scan time for a fixed volume was reduced by a factor of 6 when scanned with a 10mm fan beam compared to a 1.5mm pencil beam. Conclusion: The study demonstrates the utility of fan beam coherent scatter spectral imaging for differentiation of normal and neoplastic breast tissues has successfully reduced dose and scan times whilst sufficiently preserving spectral and spatial resolution. Future work to alter the coded aperture and detector geometries could potentially allow the use of even wider fans, thereby making coded aperture coherent scatter imaging a clinically viable method for breast cancer detection. United States Department of Homeland Security; Duke University Medical Center - Department of Radiology; Carl E Ravin Advanced Imaging Laboratories; Duke University Medical Physics Graduate Program.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Logical design of anti-prion agents using NAGARA

To accelerate the logical drug design procedure, we created the program “NAGARA,” a plugin for PyMOL, and applied it to the discovery of small compounds called medical chaperones (MCs) that stabilize the cellular form of a prion protein (PrP{sup C}). In NAGARA, we constructed a single platform to unify the docking simulation (DS), free energy calculation by molecular dynamics (MD) simulation, and interfragment interaction energy (IFIE) calculation by quantum chemistry (QC) calculation. NAGARA also enables large-scale parallel computing via a convenient graphical user interface. Here, we demonstrated its performance and its broad applicability from drug discovery to lead optimization with full compatibility with various experimental methods including Western blotting (WB) analysis, surface plasmon resonance (SPR), and nuclear magnetic resonance (NMR) measurements. Combining DS and WB, we discovered anti-prion activities for two compounds and tegobuvir (TGV), a non-nucleoside non-structural protein NS5B polymerase inhibitor showing activity against hepatitis C virus genotype 1. Binding profiles predicted by MD and QC are consistent with those obtained by SPR and NMR. Free energy analyses showed that these compounds stabilize the PrP{sup C} conformation by decreasing the conformational fluctuation of the PrP{sup C}. Because TGV has been already approved as a medicine, its extension to prion diseases is straightforward. Finally, we evaluated the affinities of the fragmented regions of TGV using QC and found a clue for its further optimization. By repeating WB, MD, and QC recursively, we were able to obtain the optimum lead structure. - Highlights: • NAGARA integrates docking simulation, molecular dynamics, and quantum chemistry. • We found many compounds, e.g., tegobuvir (TGV), that exhibit anti-prion activities. • We obtained insights into the action mechanism of TGV as a medical chaperone. • Using QC, we obtained useful information for optimization of the lead compound, TGV. • NAGARA is a convenient platform for drug discovery and lead optimization.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Augmented Lagrangian formulation of orbital-free density functional theory

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-order finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Enhancing lipid production in plant cells through automated high-throughput genome engineering and phenotyping

Plant bioengineering is a time-consuming and labor-intensive process with no guarantee of achieving desired traits. Here, we present a fast, automated, scalable, high-throughput pipeline for plant bioengineering (FAST-PB) in maize (Zea mays) and Nicotiana benthamiana. FAST-PB enables genome editing and product characterization by integrating automated biofoundry engineering of callus and protoplast cells with single-cell matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). We first demonstrated that FAST-PB could streamline Golden Gate cloning, with the capacity to construct 96 vectors in parallel. Using FAST-PB in protoplasts, we found that PEG2050 increased transfection efficiency by over 45%. For proof-of-concept, we established a reporter-gene-free method for CRISPR editing and phenotyping via mutation of high chlorophyll fluorescence 136. We show that diverse lipids were enhanced up to 6-fold using CRISPR activation of lipid controlling genes. In callus cells, an automated transformation platform was employed to regenerate plants with enhanced lipid traits through introducing multigene cassettes. Lastly, FAST-PB enabled high-throughput single-cell lipid profiling by integrating MALDI-MS with the biofoundry, protoplast, and callus cells, differentiating engineered and unengineered cells using single-cell lipidomics. Furthermore, these innovations massively increase the throughput of synthetic biology, genome editing, and metabolic engineering and change what is possible using single-cell metabolomics in plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

High-order-harmonic generation of vibrating H 2 + and D 2 +

In this work, we study the isotope effect on high-order-harmonic generation (HHG) of vibrating H 2 + and D 2 + molecular ions aligned parallel to the polarization of the laser field. The time-dependent Schrödinger equation is solved accurately and efficiently by the time-dependent generalized pseudospectral and Fourier grid methods in three spatial coordinates, one of them being the internuclear separation and the other two describing the electronic motion. The laser pulses have a carrier wavelength of 800 nm and duration of 10 or 16 optical cycles. The peak intensities used in the calculations are 2×10 14 and 3×10 14 W/cm 2 . The effect of nuclear vibration is visible in both H 2 + and D 2 + but more pronounced in the lighter H 2 + molecule. Striking differences from the fixed nuclei case are a total disappearance of the traditional plateau in the HHG spectrum at the higher intensity and significant redshift of the harmonic peaks in the central part of the spectrum. These phenomena are explained based on the analysis of the dynamics of the nuclear vibrational wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Application of Multivariate Data Analysis Techniques for the Portable Isotopic Neutron Spectroscopy system

The Portable Isotopic Neutron Spectroscopy (PINS) is a commercialized system developed by Idaho National Laboratory (INL) to examine chemical compounds non-destructively, utilizing Prompt Gamma Neutron Activation Analysis (PGNAA) techniques. The PINS systems have been successfully deployed around the world to identify chemical munitions and containers. The PINS system takes advantage of a high-resolution gamma-ray spectrum from a high-purity germanium (HPGe) detector, and gamma-ray peak analysis provides input to its chemical identification logic with the probabilistic decision tree (PDT). Gamma-ray peak analyses, however, require knowledge of pre-selected gamma-ray peaks whose energies, intensities, and origins are well studied, and some peaks might be excluded from the decision making processes due to lack of current nuclear data. In contrast, Multivariate Analysis (MVA) treats a whole gamma-ray spectrum as a collection of multiple variables or a pattern. The effectiveness of chemical identification algorithm is determined by the availability of a wide range of data to train an algorithm to identify chemical fills with accuracy. INL has a collection of gamma-ray spectra of various chemical-fills from the field-deployed PINS systems over the years, and it was envisaged to combine such a database with the principle of multivariate statistics. Therefore, in parallel with the current decision tree algorithm, an MVA-based chemical identification algorithm was developed as an independent verification of the current results. The Principal Component Analysis (PCA) method was adopted to build an MVA-based identification algorithm, using the collected field data to refine and validate the algorithm. A benchmarking study of the MVA-based algorithm’s performance was conducted alongside the current algorithm, with the results presented and discussed in this study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

SU-F-T-327: Total Body Irradiation In-Vivo Dose Measurements Using Optically Stimulated Luminescence (OSL) NanoDots and Farmer Type Ion Chamber

Purpose: This study was performed to analyze the agreement between optically stimulated luminescence (OSL) nanoDots measured doses and 0.6 cc Farmer type ionization chamber measured doses during total body irradiation (TBI). Methods: In-vivo dose measurements using OSL nanoDots and Farmer chamber were done in a total of twelve patients who received TBI at our center by bilateral parallel-opposed beams technique. In this technique, the patient is kept inside the TBI box which is filled with rice bags and irradiated using two bilateral parallel opposed beams of 40×40 cm{sup 2} size with 45° collimator rotation at an SSD of 333.5 cm in an Elekta Synergy linear accelerator. All patients received a dose of 2 Gy in single fraction as conditioning regimen. The beams were equally weighted at the midplane of the box. The nanoDots were placed over forehead, right and left neck, right and left lung, umbilicus, right and left abdomen, medial part of thigh, knee and toe. A 0.6 cc Farmer chamber was placed in between the thighs of the patient. Measured doses are reported along with the statistical comparisons using paired sample t-test. Results: For the above sites the mean doses were 212.2±21.1, 218.2±7.6, 218.7±9.3, 215.6±9.5, 217.5±11.5, 214.5±7.7, 218.3±6.8, 221.5±15, 229.1±11.0, 220.5±7.7 and 223.3±5.1 cGy respectively. For all OSL measurements the mean dose was 218.6±11.8 cGy. Farmer chamber measurements yielded a mean dose of 208.8±15.6 cGy. Statistical analysis revealed that there was no significant difference between OSL measured doses in forehead, right and left neck, right and left lung, umbilicus, right and left abdomen and toe and Farmer chamber measured doses (0.72≤p≤0.06). However the mean OSL doses at thigh and knee were statistically different (p<0.05) from the Farmer chamber measurements. Conclusion: OSL measurements were found to be in agreement with Farmer type ionization chamber measurements in in-vivo dosimetry of TBI.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Resonance compression of an acoustic beam in a crystal

The resonance excitation of an intense acoustic beam in a crystal is described for a special geometry of pump-wave reflection from the crystal surface. The resonance appears in the vicinity of the total internal reflection angle under the condition that the wave field in a compressed reflected beam propagating almost parallel to the surface is close to the volume eigenmode satisfying the free boundary condition. Criteria for the existence of such modes are considered in detail. Conversion conditions are analyzed under which a “parasitic” reflected wave of the same branch as the incident wave is absent and entire energy from the incident wave falls within a narrow intense acoustic beam of another branch. It is shown that, when the surface is chosen parallel to the crystal symmetry plane, the conversion criterion is reduced to the sole condition on the elastic moduli of the medium. Analysis is performed by analytic and numerical methods for skew cuts of monoclinic, rhombic, trigonal, and hexagonal crystals, when the boundary is the symmetry plane, while the sagittal plane has no symmetry. A number of crystals are found in which resonance excitation is very close to conversion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Iterated Gauss-Seidel GMRES

The GMRES algorithm of Saad and Schultz [SIAM J. Sci. Stat. Comput., 7 (1986), pp. 856-869] is an iterative method for approximately solving linear systems Ax = b, with initial guess x0 and residual r0 = b Ax0. The algorithm employs the Arnoldi process to generate the Krylov basis vectors (the columns of Vk ). It is well known that this process can be viewed as a QR factorization of the matrix Bk = [r0, AVk] at each iteration. Despite an O (..epsilon..)..kappa.. (Bk ) loss of orthogonality, for unit roundoff ..epsilon..and condition number ..kappa.. , the modified Gram-Schmidt formulation was shown to be backward stable in the seminal paper by Paige et al. [SIAM J. Matrix Anal.Appl., 28 (2006), pp. 264-284]. We present an iterated Gauss-Seidel formulation of the GMRES algorithm (IGS-GMRES) based on the ideas of Ruhe [Linear Algebra Appl., 52 (1983), pp. 591-601] and Swirydowicz et al. [Numer. Linear Algebra Appl., 28 (2020), pp. 1-20]. IGS-GMRES maintains orthogonality to the level O (..epsilon..)..kappa.. (Bk ) or O (..epsilon..), depending on the choice of one or two iterations; for two Gauss-Seidel iterations, the computed Krylov basis vectors remain orthogonal to working accuracy and the smallest singular value of Vk remains close to one. The resulting GMRES method is thus backward stable. We show that IGS-GMRES can be implemented with only a single synchronization point per iteration, making it relevant to large-scale parallel computing environments. We also demonstrate that, unlike MGS-GMRES, in IGS-GMRES the relative Arnoldi residual corresponding to the computed approximate solution no longer stagnates above machine precision even for highly nonnormal systems.

Arnoldi-QR↗
DOE OSTI2025

Data for "Enhancing Lipid Production in Plant Cells through Automated High-Throughput Genome Engineering and Phenotyping"

Plant bioengineering is a time-consuming and labor-intensive process with no guarantee of achieving desired traits. Here, we present a fast, automated, scalable, high-throughput pipeline for plant bioengineering (FAST-PB) in maize (Zea mays) and Nicotiana benthamiana. FAST-PB enables genome editing and product characterization by integrating automated biofoundry engineering of callus and protoplast cells with single-cell matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). We first demonstrated that FAST-PB could streamline Golden Gate cloning, with the capacity to construct 96 vectors in parallel. Using FAST-PB in protoplasts, we found that PEG2050 increased transfection efficiency by over 45%. For proof-of-concept, we established a reporter-gene-free method for CRISPR editing and phenotyping via mutation of high chlorophyll fluorescence 136. We show that diverse lipids were enhanced up to 6-fold using CRISPR activation of lipid controlling genes. In callus cells, an automated transformation platform was employed to regenerate plants with enhanced lipid traits through introducing multigene cassettes. Lastly, FAST-PB enabled high-throughput single-cell lipid profiling by integrating MALDI-MS with the biofoundry, protoplast, and callus cells, differentiating engineered and unengineered cells using single-cell lipidomics. These innovations massively increase the throughput of synthetic biology, genome editing, and metabolic engineering and change what is possible using single-cell metabolomics in plants.

AI/ML↗
DOE OSTI2015

NEET Enhanced Micro Pocket Fission Detector for High Temperature Reactors - FY15 Status Report

A new project, that is a collaboration between the Idaho National Laboratory (INL), the Kansas State University (KSU), and the French Atomic Energy Agency, Commissariat à l'Énergie Atomique et aux Energies Alternatives, (CEA), has been initiated by the Nuclear Energy Enabling Technologies (NEET) Advanced Sensors and Instrumentation (ASI) program for developing and testing High Temperature Micro-Pocket Fission Detectors (HT MPFD), which are compact fission chambers capable of simultaneously measuring thermal neutron flux, fast neutron flux and temperature within a single package for temperatures up to 800 °C. The MPFD technology utilizes a small, multi-purpose, robust, in-core parallel plate fission chamber and thermocouple. As discussed within this report, the small size, variable sensitivity, and increased accuracy of the MPFD technology represent a revolutionary improvement over current methods used to support irradiations in US Material Test Reactors (MTRs). Previous research conducted through NEET ASI1-3 has shown that the MPFD technology could be made robust and was successfully tested in a reactor core. This new project will further the MPFD technology for higher temperature regimes and other reactor applications by developing a HT MPFD suitable for temperatures up to 800 °C. This report summarizes the research progress for year one of this three year project. Highlights from research accomplishments include: A joint collaboration was initiated between INL, KSU, and CEA. Note that CEA is participating at their own expense because of interest in this unique new sensor. An updated HT MPFD design was developed. New high temperature-compatible materials for HT MPFD construction were procured. Construction methods to support the new design were evaluated at INL. Laboratory evaluations of HT MPFD were initiated. Electrical contact and fissile material plating has been performed at KSU. Updated detector electronics are undergoing evaluations at KSU. A project meeting was held at KSU to discuss the roles and responsibilities between INL and KSU for development of the HT MPFDs. Provide input to various irradiation programs for installation of the MPFD technology in irradiation tests. As documented in this report, FY15 funding has allowed the project to meet year one planned accomplishments to develop a HT MPFD that offers US MTR users enhanced capabilities for real-time measurement of flux and temperature with a single detector. In addition, the accomplishments of this project have attracted funding from other Department of Energy Office of Nuclear Energy (DOE-NE) programs for additional applications. The work in those programs will build on current activities completed in this NEETASI HT MPFD project, but the MPFD will be specifically tailored to meet their program needs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Neuromorphic scaling advantages for energy-efficient random walk computations

Computing stands to be radically improved by neuromorphic computing (NMC) approaches inspired by the brain's incredible efficiency and capabilities. Most NMC research, which aims to replicate the brain's computational structure and architecture in man-made hardware, has focused on artificial intelligence; however, less explored is whether this brain-inspired hardware can provide value beyond cognitive tasks. We demonstrate that high-degree parallelism and configurability of spiking neuromorphic architectures makes them well-suited to implement random walks via discrete time Markov chains. Such random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Additionally, we show how the mathematical basis for a probabilistic solution involving a class of stochastic differential equations can leverage those simulations to provide solutions for a range of broadly applicable computational tasks. Despite being in an early development stage, we find that NMC platforms, at a sufficient scale, can drastically reduce the energy demands of high-performance computing platforms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Reassessment of Boiling Water Reactor Rod Cusping Capability of VERA-MPACT

This technical report assesses the current modeling capabilities of the Virtual Environment for Reactor Applications (VERA) for minimizing control rod cusping in boiling water reactors. Assessment is performed on a 10 × 10 General Electric (GE)-14 assembly as well as a simplified version of the same assembly. Runs were performed using VERA for three available cusping treatments in the Michigan PArallel Characteristics Transport (MPACT) code: no treatment, subplane treatment, and fitted polynomial correction treatment. Subplane treatment is discussed, but specific results are not provided because of failures in the method of implementation for boiling water reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Reassessment of Boiling Water Reactor Rod Cusping Capability of VERA-MPACT

This technical report assesses the current modeling capabilities of the Virtual Environment for Reactor Applications (VERA) for minimizing control rod cusping in boiling water reactors. Assessment is performed on a 10 × 10 General Electric (GE)-14 assembly as well as a simplified version of the same assembly. Runs were performed using VERA for three available cusping treatments in the Michigan PArallel Characteristics Transport (MPACT) code: no treatment, subplane treatment, and fitted polynomial correction treatment. Subplane treatment is discussed, but specific results are not provided because of failures in the method of implementation for boiling water reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Collective network for computer structures

A system and method for enabling high-speed, low-latency global collective communications among interconnected processing nodes. The global collective network optimally enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices are included that interconnect the nodes of the network via links to facilitate performance of low-latency global processing operations at nodes of the virtual network. The global collective network may be configured to provide global barrier and interrupt functionality in asynchronous or synchronized manner. When implemented in a massively-parallel supercomputing structure, the global collective network is physically and logically partitionable according to the needs of a processing algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Collective network for computer structures

A system and method for enabling high-speed, low-latency global collective communications among interconnected processing nodes. The global collective network optimally enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices are included that interconnect the nodes of the network via links to facilitate performance of low-latency global processing operations at nodes of the virtual network and class structures. The global collective network may be configured to provide global barrier and interrupt functionality in asynchronous or synchronized manner. When implemented in a massively-parallel supercomputing structure, the global collective network is physically and logically partitionable according to needs of a processing algorithm.

Blumrich, Matthias A.↗
DOE OSTI2015

Chemical accuracy from quantum Monte Carlo for the benzene dimer

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗