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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SU-F-SPS-05: Experimental Validation of Peripheral Dose Distribution of Electron Beams for Eclipse Electron Monte Carlo Algorithm

Purpose: In this study, the two available calculation algorithms of the Varian Eclipse treatment planning system(TPS), the electron Monte Carlo(eMC) and General Gaussian Pencil Beam(GGPB) algorithms were used to compare measured and calculated peripheral dose distribution of electron beams. Methods: Peripheral dose measurements were carried out for 6, 9, 12, 15, 18 and 22 MeV electron beams of Varian Triology machine using parallel plate ionization chamber and EBT3 films in the slab phantom. Measurements were performed for 6×6, 10×10 and 25×25cm{sup 2} cone sizes at dmax of each energy up to 20cm beyond the field edges. Using the same film batch, the net OD to dose calibration curve was obtained for each energy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. Dose distribution measured using parallel plate ionization chamber and EBT3 film and calculated by eMC and GGPB algorithms were compared. The measured and calculated data were then compared to find which algorithm calculates peripheral dose distribution more accurately. Results: The agreement between measurement and eMC was better than GGPB. The TPS underestimated the out of field doses. The difference between measured and calculated doses increase with the cone size. The largest deviation between calculated and parallel plate ionization chamber measured dose is less than 4.93% for eMC, but it can increase up to 7.51% for GGPB. For film measurement, the minimum gamma analysis passing rates between measured and calculated dose distributions were 98.2% and 92.7% for eMC and GGPB respectively for all field sizes and energies. Conclusion: Our results show that the Monte Carlo algorithm for electron planning in Eclipse is more accurate than previous algorithms for peripheral dose distributions. It must be emphasized that the use of GGPB for planning large field treatments with 6 MeV could lead to inaccuracies of clinical significance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

A high-order discontinuous Galerkin method for fluid–structure interaction with efficient implicit–explicit time stepping

We present a high-order accurate scheme for coupled fluid–structure interaction problems. The fluid is discretized using a discontinuous Galerkin method on unstructured tetrahedral meshes, and the structure uses a high-order volumetric continuous Galerkin finite element method. Standard radial basis functions are used for the mesh deformation. The time integration is performed using a partitioned approach based on implicit–explicit Runge–Kutta methods. The resulting scheme fully decouples the implicit solution procedures for the fluid and the solid parts, which we perform using two separate efficient parallel solvers. We demonstrate up to fifth order accuracy in time on a non-trivial test problem, on which we also show that additional subiterations are not required. We solve a benchmark problem of a cantilever beam in a shedding flow, and show good agreement with other results in the literature. Finally, we solve for the flow around a thin membrane at a high angle of attack in both 2D and 3D, and compare with the results obtained with a rigid plate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A modular synthetic approach for band-gap engineering of armchair graphene nanoribbons

Despite the great promise of armchair graphene nanoribbons (aGNRs) as high-performance semiconductors, practical band-gap engineering of aGNRs remains an unmet challenge. Given that width and edge structures are the two key factors for modulating band-gaps of aGNRs, a reliable synthetic method that allows control of both factors would be highly desirable. We report a simple modular strategy for efficient preparation of N = 6 aGNR, the narrowest member in the N = 3p (p: natural number) aGNR family, and two unsymmetrically edge-functionalized GNRs that contain benzothiadiazole and benzotriazole moieties. The trend of band-gap transitions among these GNRs parallels those in donor-acceptor alternating conjugated polymers. In addition, post-functionalization of the unsymmetrical heterocyclic edge via C-H borylation permits further band-gap tuning. Therefore, this method opens the door for convenient band-gap engineering of aGNRs through modifying the heteroarenes on the edge.

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

Graph-based linear scaling electronic structure theory

We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Magnetic resonance cholangiopancreatography using optimized integrated combination with parallel imaging and compressed sensing technique

Purpose: To assess the combined parallel imaging (PI) and optimized integrated compressed sensing technique (prototype Compressed SENSE) for magnetic resonance cholangiopancreatography (MRCP) compared with conventional MRCP. Methods: This prospective study was approved by our Institutional Review Board, and all patients provided written informed consent. A total of 56 consecutive patients (27 men and 29 women; mean age 67.2 years) underwent breath-hold three-dimensional (3D) MRCP with PI alone (BH-MRCP; acquisition time, 23 s), respiratory-triggered 3D MRCP with PI alone (RT-MRCP; 201 s) and respiratory-triggered 3D MRCP with Compressed SENSE (RT-MRCPcs; 45 s). Relative duct-to-periductal contrast ratios (RCs) of the pancreaticobiliary ducts were calculated for quantitative image analyses. Two radiologists graded the visibility of the pancreaticobiliary ducts, pancreatic cystic lesion, motion artifact, and overall image quality using a five-point rating scale for qualitative image analyses. Theses qualitative and quantitative measurements were then compared among the three sequences. Results: RCs of the common bile duct, right hepatic duct (RHD), left hepatic duct (LHD), and main pancreatic duct at the pancreatic head, body, and tail segments, were significantly higher RT-MRCP, followed by RT-MRCPcs and BH-MRCP (P < 0.001). The visibility of the peripheral RHD and LHD was slightly better in RT-MRCP than in RT-MRCPcs and BH-MRCP (P < 0.001). The visibility of other pancreaticobiliary ducts, pancreatic cystic lesion, motion artifact, and overall image quality were almost comparable among three sequences. Conclusion: The acquisition time was markedly reduced in RT-MRCPcs compared with conventional RT-MRCP while there were significant differences in both quantitative and qualitative analyses, the differences were small enough that the reduced acquisition time makes up for it.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Low-order multiphysics coupling techniques for nuclear reactor applications

The accurate modeling and simulation of nuclear reactor designs depends greatly on the ability to couple differing sets of physics together. Current coupling techniques most often use a fixed-point, or Picard, iteration scheme in which each set of physics is solved separately, and the resulting solutions are passed between each solver. In the work presented here, two different coupling techniques are investigated: a Jacobian-Free Newton-Krylov (JFNK) approach and a new methodology called Coarse Mesh Finite Difference Coupling (CMFD-Coupling). In this work, both techniques were applied to the low-order CMFD system of equations. This allows for the multiphysics feedback effects to be captured on the low-order system without having to perform a neutron transport solve. The JFNK and CMFD-Coupling approaches were implemented in the MPACT neutron transport code, which is being developed for the Consortium for Advanced Simulation of Light Water Reactors (CASL). These methods were tested on a wide range of practical reactor physics problems, from a single 3D fuel pin to a massively parallel 3D full core problem. When coupled neutronics-thermal hydraulics problems were investigated with both JFNK and CMFD-Coupling, it was concluded that CMFD-Coupling outperformed JFNK in terms of both accuracy and runtime for every problem. When applied to large full core problems with multiple sources of strong feedback enabled, CMFD-Coupling reduced the overall number of transport sweeps required for convergence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

ComDMFT: A massively parallel computer package for the electronic structure of correlated-electron systems

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. Here, this package can be extended for future developments to implement other methodologies to treat CES.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Predicting Pneumonitis Risk: A Dosimetric Alternative to Mean Lung Dose

Purpose: To determine whether the association between mean lung dose (MLD) and risk of severe (grade {>=}3) radiation pneumonitis (RP) depends on the dose distribution pattern to normal lung among patients receiving 3-dimensional conformal radiation therapy for non-small-cell lung cancer. Methods and Materials: Three cohorts treated with different beam arrangements were identified. One cohort (2-field boost [2FB]) received 2 parallel-opposed (anteroposterior-posteroanterior) fields per fraction initially, followed by a sequential boost delivered using 2 oblique beams. The other 2 cohorts received 3 or 4 straight fields (3FS and 4FS, respectively), ie, all fields were irradiated every day. The incidence of severe RP was plotted against MLD in each cohort, and data were analyzed using the Lyman-Kutcher-Burman (LKB) model. Results: The incidence of grade {>=}3 RP rose more steeply as a function of MLD in the 2FB cohort (N=120) than in the 4FS cohort (N=138), with an intermediate slope for the 3FS group (N=99). The estimated volume parameter from the LKB model was n=0.41 (95% confidence interval, 0.15-1.0) and led to a significant improvement in fit (P=.05) compared to a fit with volume parameter fixed at n=1 (the MLD model). Unlike the MLD model, the LKB model with n=0.41 provided a consistent description of the risk of severe RP in all three cohorts (2FB, 3FS, 4FS) simultaneously. Conclusions: When predicting risk of grade {>=}3 RP, the mean lung dose does not adequately take into account the effects of high doses. Instead, the effective dose, computed from the LKB model using volume parameter n=0.41, may provide a better dosimetric parameter for predicting RP risk. If confirmed, these findings support the conclusion that for the same MLD, high doses to small lung volumes ('a lot to a little') are worse than low doses to large volumes ('a little to a lot').

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Bayesian inference of nonlinear unsteady aerodynamics from aeroelastic limit cycle oscillations

A Bayesian model selection and parameter estimation algorithm is applied to investigate the influence of nonlinear and unsteady aerodynamic loads on the limit cycle oscillation (LCO) of a pitching airfoil in the transitional Reynolds number regime. At small angles of attack, laminar boundary layer trailing edge separation causes negative aerodynamic damping leading to the LCO. The fluid–structure interaction of the rigid, but elastically mounted, airfoil and nonlinear unsteady aerodynamics is represented by two coupled nonlinear stochastic ordinary differential equations containing uncertain parameters and model approximation errors. Several plausible aerodynamic models with increasing complexity are proposed to describe the aeroelastic system leading to LCO. The likelihood in the posterior parameter probability density function (pdf) is available semi-analytically using the extended Kalman filter for the state estimation of the coupled nonlinear structural and unsteady aerodynamic model. The posterior parameter pdf is sampled using a parallel and adaptive Markov Chain Monte Carlo (MCMC) algorithm. The posterior probability of each model is estimated using the Chib–Jeliazkov method that directly uses the posterior MCMC samples for evidence (marginal likelihood) computation. The Bayesian algorithm is validated through a numerical study and then applied to model the nonlinear unsteady aerodynamic loads using wind-tunnel test data at various Reynolds numbers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enabling high-throughput enzyme discovery and engineering with a low-cost, robot-assisted pipeline

Abstract As genomic databases expand and artificial intelligence tools advance, there is a growing demand for efficient characterization of large numbers of proteins. To this end, here we describe a generalizable pipeline for high-throughput protein purification using small-scale expression in E. coli and an affordable liquid-handling robot. This low-cost platform enables the purification of 96 proteins in parallel with minimal waste and is scalable for processing hundreds of proteins weekly per user. We demonstrate the performance of this method with the expression and purification of the leading poly(ethylene terephthalate) hydrolases reported in the literature. Replicate experiments demonstrated reproducibility and enzyme purity and yields (up to 400 µg) sufficient for comprehensive analyses of both thermostability and activity, generating a standardized benchmark dataset for comparing these plastic-degrading enzymes. The cost-effectiveness and ease of implementation of this platform render it broadly applicable to diverse protein characterization challenges in the biological sciences.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Lab-Scale Cable-Driven Parallel Robot Prototype for Automated Prefabricated Component Manipulation

This paper presents the design and evaluation of a lab-scale cable-driven parallel robot (CDPR) developed as a flexible platform for automated installation of prefabricated components onto exterior building envelopes. Traditional manual installation methods for prefabricated components, which depend on scaffolding, cranes, cherry pickers, and verbal coordination, are not only labor-intensive and error-prone but also face significant limitations in dense urban environments due to site access constraints. To address these challenges, we developed a lab-scale CDPR platform capable of autonomously transporting building envelope components from a designated pickup zone to their target installation location, minimizing the need for human intervention. This study describes the system’s mechanical design, actuation architecture, real-time feedback system, and control strategy of the CDPR, and evaluates its performance in a laboratory environment. The robot’s actuation system uses torque control for end-effector manipulation. The robot’s real-time pose feedback comes from a construction-grade total station and a wireless inertial measurement unit (IMU), which together support precise end-effector control. Experimental results demonstrate the successful integration of the hardware, sensing, state estimation, and control subsystems. Preliminary tests showed that our lab-scale prototype can position the end effector with an error of less than 3 mm, which is a level of precision not previously achieved by existing CDPRs in construction applications. The key findings are twofold: (1) torque-only control is necessary but not sufficient for minimizing final pose error, and (2) incorporating real-time pose feedback can achieve the desired placement accuracy.

Liu, Yifang [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2015

Preparing magnetic yttrium iron garnet nanodot arrays by ultrathin anodic alumina template on silicon substrate

Ultrahigh density periodically ordered magnetic yttrium iron garnet (Y{sub 3}Fe{sub 5}O{sub 12}, YIG) nanodot arrays have been prepared by pulsed laser deposition through an ultrathin alumina mask (UTAM). UTAM having periodically ordered circularly shaped holes with 350 nm in diameter, 450 nm in inter-pore distance, and 700 nm in height has been prepared on silicon substrate. Furthermore, the microstructure and magnetic properties of YIG nanodot arrays have been characterized. Nanodot arrays with a sharp distribution in diameter centered at 340 nm with standard deviation of 10 nm have been fabricated. Moreover, typical hysteresis loops and ferromagnetic resonance spectra in in-plane and out-of-plane revealed that this unique structure greatly influences the magnetics properties of YIG. First, coercivity of YIG nanodot arrays in in-plane was increased about from 15 Oe of YIG films to 500 Oe. Then, the degree of uniformity about nanodot height decided that two or more resonance peaks in out-of-plane were detected in the spectra. The peak-to-peak linewidth values were about 94 Oe and 40 Oe in the parallel and perpendicular directions, respectively, which indicated that the values were larger by the two-magnon scattering. Consequently, this pattering method creates opportunities for studying physics in oxide nanomagnets and may be applied in spin-wave devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Compiler-Directed Transformation for Higher-Order Stencils

As the cost of data movement increasingly dominates performance, developers of finite-volume and finite-difference solutions for partial differential equations (PDEs) are exploring novel higher-order stencils that increase numerical accuracy and computational intensity. This paper describes a new compiler reordering transformation applied to stencil operators that performs partial sums in buffers, and reuses the partial sums in computing multiple results. This optimization has multiple effect son improving stencil performance that are particularly important to higher-order stencils: exploits data reuse, reduces floating-point operations, and exposes efficient SIMD parallelism to backend compilers. We study the benefit of this optimization in the context of Geometric Multigrid (GMG), a widely used method to solvePDEs, using four different Jacobi smoothers built from 7-, 13-, 27-and 125-point stencils. We quantify performance, speedup, andnumerical accuracy, and use the Roofline model to qualify our results. Ultimately, we obtain over 4× speedup on the smoothers themselves and up to a 3× speedup on the multigrid solver. Finally, we demonstrate that high-order multigrid solvers have the potential of reducing total data movement and energy by several orders of magnitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

WE-EF-BRA-06: Feasibility of Spatially Modulated Proton Beams for Small Animal Research

Purpose: To investigate the feasibility of proton minibeam radiotherapy (pMBRT) for small animal research. The motivation is to explore with protons the extraordinary normal tissue sparing effects to spatially modulated beams as observed on high flux synchrotron beam lines. We hypothesized that we can design a multi-slit collimator for our proton beam line to produce planar-parallel dose profiles with high modulation in the entrance region and homogenous dose coverage in the overlap of the Bragg peaks. Methods: The high dose rate 50 MeV research proton beamline at the University of Washington was modeled using the TOol for PArticle Simulation (TOPAS) Monte Carlo package. A brass collimator was implemented to generate proton minibeams. The collimator consists of an array of 2 cm long slits to cover an area of 2×2 cm{sup 2}. The slit widths (0.1–1 mm), center-to-center (ctc) distances (1–3 mm) and collimator thickness (1–7 cm) were varied to evaluate the effect on dose rate, the peak-to-valley dose ratios (PVDR) and the change of penumbra and peak width (FWHM) with depth. Results: The Bragg peak was at a depth of ∼21 mm. The penumbra and FWHM remained relatively constant to a depth of about 10–15 mm. The PVDR ranged from 1.6 to 26 and the dose rate dropped exponentially with collimator thickness. A uniform dose can be achieved at depth with slightly compromised PVDRs and dose rate. Conclusion: The technical realization of pMBRT is feasible. The simulations have shown that it is possible to obtain uniform dose at depth while modulation is maintained on the entrance side. While the simulated beam widths are larger than on synchrotron generated microbeams the dosimetric advantage could avoid having to interlace two microbeams to achieve uniform dose in the target. The next steps are to build a collimator and verify the simulations experimentally.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Futility

The Futility package contains the following: 1) Definition of the size of integers and real numbers; 2) A generic Unit test harness; 3) Definitions for some basic extensions to the Fortran language: arbitrary length strings, a parameter list construct, exception handlers, command line processor, timers; 4) Geometry definitions: point, line, plane, box, cylinder, polyhedron; 5) File wrapper functions: standard Fortran input/output files, Fortran binary files, HDF5 files; 6) Parallel wrapper functions: MPI, and Open MP abstraction layers, partitioning algorithms; 7) Math utilities: BLAS, Matrix and Vector definitions, Linear Solver methods and wrappers for other TPLs (PETSC, MKL, etc), preconditioner classes; 8) Misc: random number generator, water saturation properties, sorting algorithms.

Collins, BenjaminS.↗
DOE OSTI2025

Ensemble Simulation Techniques and Fast Randomized Algorithms

The major goals of the project were to develop and analyze new ensemble simulation techniques, including trajectory stratification and preconditioned MCMC techniques, as well as develop fast numerical linear algebra techniques closely related to ensemble simulation ideas. The trajectory stratification techniques involve simulating in parallel short trajectory fragments of a Markov process confined to a specific region of space‐time and then patching together the statistics gathered to assemble estimates of very general dynamical properties. We have also developed this approach for rare event simulation and extended the techniques to applications requiring a more general framework (such as electronic structure calculations). The preconditioned MCMC techniques involve simulating multiple Markov chains in parallel and then using information from the ensemble to speed the mixing of each individual chain. The fast randomized linear algebra methods are motivated by the diffusion Monte Carlo technique, but are applicable to finding the dominant eigenvalue of (almost) general matrices. For most non‐negative matrices, the schemes result in an error (compared to the power method) that is constant in the dimension of the problem. For more general matrices, we see a very clear sublinear cost trend in computational tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

2HOT: An improved parallel hashed oct-tree N-body algorithm for cosmological simulation

Here we report on improvements made over the past two decades to our adaptive treecode N-body method (HOT). A mathematical and computational approach to the cosmological N-body problem is described, with performance and scalability measured up to 256k (218) processors. We present error analysis and scientific application results from a series of more than ten 69 billion (40963) particle cosmological simulations, accounting for 4×1020 floating point operations. These results include the first simulations using the new constraints on the standard model of cosmology from the Planck satellite. Our simulations set a new standard for accuracy and scientific throughput, while meeting or exceeding the computational efficiency of the latest generation of hybrid TreePM N-body methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Futility

The Futility package contains the following: 1) Definition of the size of integers and real numbers; 2) A generic Unit test harness; 3) Definitions for some basic extensions to the Fortran language: arbitrary length strings, a parameter list construct, exception handlers, command line processor, timers; 4) Geometry definitions: point, line, plane, box, cylinder, polyhedron; 5) File wrapper functions: standard Fortran input/output files, Fortran binary files, HDF5 files; 6) Parallel wrapper functions: MPI, and Open MP abstraction layers, partitioning algorithms; 7) Math utilities: BLAS, Matrix and Vector definitions, Linear Solver methods and wrappers for other TPLs (PETSC, MKL, etc), preconditioner classes; 8) Misc: random number generator, water saturation properties, sorting algorithms.

Collins, Benjamin S.↗