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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Finite difference numerical method for the superlattice Boltzmann transport equation and case comparison of CPU(C) and GPU(CUDA) implementations

We present a finite difference numerical algorithm for solving two dimensional spatially homogeneous Boltzmann transport equation which describes electron transport in a semiconductor superlattice subject to crossed time dependent electric and constant magnetic fields. The algorithm is implemented both in C language targeted to CPU and in CUDA C language targeted to commodity NVidia GPU. We compare performances and merits of one implementation versus another and discuss various software optimisation techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Regenerator design optimization: Results from REGEN 3.3

The results from an extensive parametric study using the most recent version of the regenerator design software tool, REGEN3.3, are presented. By compiling the results from more than 10,000 applications of REGEN3.3 for three different temperatures (35 K, 60 K and 80 K), a wide range of frequencies (30–300 Hz), and a variety of regenerator length, inverse mass flux, and cold end phase angles, a group of performance maps have been generated that will enable regenerator optimization without having to learn REGEN3.3. Optimum results, defined by maximum COP values, are also provided in the form of a convenient correlation whereby the COP can be calculated directly from chosen values of cold end temperature, frequency, inverse mass flux, length, and cold end phase angle. Here one of the more interesting results revealed by this study is that the optimum value of COP is very broad. That is, changes by as much as 15% to 20% in the length, inverse mass flux, or cold end phase away from their optimized values degrade the COP by only 2%.

42 ENGINEERING↗
DOE OSTI2023

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Micromagnetic Modeling of a Magnetically Unstable Zone and Its Geological Significances

Abstract Recent micromagnetic simulations have found that particles in the transitional zone between the single domain (SD) and single vortex (SV) zone are prone to thermal and external magnetic field instabilities that could adversely affect the accuracy of interpretations of paleomagnetic recordings. In this study, we attempt to evaluate the internal magnetization characteristics of these magnetically unstable (MU) particles and the influence on paleomagnetic observations by simulating the magnetic behavior of 68–104 nm truncated octahedral magnetite particles using the MERRILL modeling software. We found that: (a) The size region of the “MU zone” for grains of truncated octahedron shape is different from cubic octahedrons and spheres, indicating that the zone may be controlled by the geometry and shape of particles; (b) The MU zone has a range of 79–97 nm region, which is dominated by a hard‐axis aligned single vortex (HSV); and (c) MU particles are unstable as a function of temperature and have low coercive fields. Finally, the numerical fitting of hysteresis parameters for experimental data suggests that the influence of such MU particles in samples should not be ignored, especially for samples with fine‐grained magnetic minerals as the primary magnetic recording carriers. This research has extended our understanding of the behavior of the “MU zone” and its significance on paleomagnetic records.

Wang, Yuqin↗
DOE OSTI2021

dCache: Inter-disciplinary storage system

The dCache project provides open-source software deployed internationally to satisfy ever more demanding storage requirements. Its multifaceted approach provides an integrated way of supporting different use-cases with the same storage, from high throughput data ingest, data sharing over wide area networks, efficient access from HPC clusters and long term data persistence on a tertiary storage. Though it was originally developed for the HEP experiments, today it is used by various scientific communities, including astrophysics, biomed, life science, which have their specific requirements. In this paper we describe some of the new requirements as well as demonstrate how dCache developers are addressing them.

Mkrtchyan, Tigran↗
DOE OSTI2014

Calculation of the extinction cross section and lifetime of a gold nanoparticle using FDTD simulations

The electromagnetic theory of light explains the behavior of light in most of the domains quite accurately. The problem arises when the exact solution of the Maxwell's equation is not present, in case of objects with arbitrary geometry. To find the extinction cross-section and lifetime of the gold nanoparticle, the software FDTD solutions 8.6 by Lumerical is employed. The extinction cross-sections and lifetimes of Gold nanospheres of different sizes and arrangements are studied using pulse lengths of the order of femtoseconds. The decay constant and other properties are compared. Further, the lifetimes are calculated using frequency and time domain calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A flux-matched gyrokinetic analysis of DIII-D L-mode turbulence

Previous nonlinear gyrokinetic simulations of specific DIII-D L-mode cases have been found to significantly underpredict the ion heat transport and associated density and temperature fluctuation levels by up to almost one of order of magnitude in the outer-core domain, i.e., roughly in the last third of the minor radius. Since then, this so-called shortfall issue has been subject to various speculations on possible reasons and furthermore motivation for a number of dedicated comparisons for L-mode plasmas in comparable machines. However, only a rather limited number of simulations and gyrokinetic codes has been applied to the original scenario, thus calling for further dedicated investigations in order to broaden the scientific basis. The present work contributes along these lines by employing another well-established gyrokinetic code in a numerically and physically comprehensive manner. Contrary to the previous studies, only a mild underprediction is observed at the outer radial positions which can furthermore be overcome by varying the ion temperature gradient within the error bars associated with the experimental measurement. The significance and reliability of these simulations are demonstrated by benchmarks, numerical convergence tests, and furthermore by extensive validation studies. The latter involve cross-phase and cross-power spectra analyses of various fluctuating quantities and confirm a high degree of realism. The code discrepancies come as a surprise since the involved software packages had been benchmarked repeatedly and very successfully in the past. Further collaborative effort in identifying the underlying difference is hence required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Clamping characteristics study on different types of clamping unit

Plastic products are becoming more and more widely used in aerospace, IT, digital electronics and many other fields. With the development of technology, the requirement of product precision is getting higher and higher. However, type and working performance of clamping unit play a decisive role in product precision. Clamping characteristics of different types of clamping unit are discussed in this article, which use finite element numerical analysis method through the software ABAQUS to study the clamping uniformity, and detect the clamping force repeatability precision. The result shows that compared with toggled three-platen clamping unit, clamping characteristics of internal circulation two-platen clamping unit are better, for instance, its mold cavity deformation and force that bars and mold parting surface suffered are more uniform, and its clamping uniformity and repeatability precision is also better.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Characterisation of imperial college reactor centre legacy waste using gamma-ray spectrometry

Waste characterisation is a principal component in waste management strategy. The characterisation includes identification of chemical, physical and radiochemical parameters of radioactive waste. Failure to determine specific waste properties may result in sentencing waste packages which are not compliant with the regulation of long term storage or disposal. This project involved measurement of intensity and energy of gamma photons which may be emitted by radioactive waste generated during decommissioning of Imperial College Reactor Centre (ICRC). The measurement will use High Purity Germanium (HPGe) as Gamma-ray detector and ISOTOPIC-32 V4.1 as analyser. In order to ensure the measurements provide reliable results, two quality control (QC) measurements using difference matrices have been conducted. The results from QC measurements were used to determine the accuracy of the ISOTOPIC software.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

SU-E-T-121: Dosimetric Characterization of Gafchromic Film EBT3 Using Vidar DosimetryPro Advantage RED and EPSON Expression 10000XL Scanners

Purpose: The purpose of this paper is to characterize EBT3 using two types of scanner, analyzing the factors of influence of each dosimetry system. Methods: The film used in this study was GAFCHROMIC EBT3, the films were exposed at a dose range between 0Gy a 9Gy in a solid water phantom, SSD=100cm, 5cm depth and perpendicularly to the 6MV photon beam generated by a Novalis TX linear accelerator equipped with an HDMLC. A Farmer type ion chamber TN30013 (PTW) was used to determine the dose delivered to the film. The films were digitized with a scanner EPSON expression 10000XL and the VIDAR DosimetryPro Adventage RED. Software RIT113v6.1 was used for construction of the calibration curve and analysis. The film characteristics investigated were: response at different dose levels, sensitivity to orientation and side and resolution through the results of the spatial response function by analyzing a step pattern. Additionally, 20 IMRT treatment fields were measured with both scanner and compared with calculated dose using gamma index analysis (3%-3mm). Results: The OD obtained for dose level 2Gy in the orientation portrait of the film on the scanner EPSON is (0,222±0,19) and for Vidar RED (0,252±0,10) and landscape is for EPSON (0,211±0,25) and for Vidar RED (0,250±0,11) . The orientation dependence with respect to film side is about 0,09% for EPSON and about 0.03% for VIDAR. The spatial response function increase in response to the Gaussian function FWHM EPSON scanner (0.18mm) compared with VIDAR scanner function (less than 0.06mm) was observed. We analyzed 20 total plan dose distributions the number of pixels with gamma>1 (3%-3mm) was 0.7%±1.2 [0.1%; 2.82%] for EBT3-VIDAR y 2%±2.9 [0.2%; 3.5%] for EBT3-EPSON. Conclusion: VIDAR scanner shows better sensitivity. EBT3 film shows a different response between portrait and landscape orientation. Step pattern is better reproduce by VIDAR scanner.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

SU-E-T-365: Dosimetric Impact of Dental Amalgam CT Image Artifacts On IMRT and VMAT Head and Neck Plans

Purpose: The presence of high density dental amalgam in patient CT image data sets causes dose calculation errors for head and neck (HN) treatment planning. This study assesses and compares dosimetric variations in IMRT and VMAT treatment plans due to dental artifacts. Methods: Sixteen HN patients with similar treatment sites (oropharynx), tumor volume and extensive dental artifacts were divided into two groups: IMRT (n=8, 6 to 9 beams) and VMAT (n=8, 2 arcs with 352° rotation). All cases were planned with the Pinnacle 9.2 treatment planning software using the collapsed cone convolution superposition algorithm and a range of prescription dose from 60 to 72Gy. Two different treatment plans were produced, each based on one of two image sets: (a)uncorrected; (b)dental artifacts density overridden (set to 1.0g/cm{sup 3}). Differences between the two treatment plans for each of the IMRT and VMAT techniques were quantified by the following dosimetric parameters: maximum point dose, maximum spinal cord and brainstem dose, mean left and right parotid dose, and PTV coverage (V95%Rx). Average differences generated for these dosimetric parameters were compared between IMRT and VMAT plans. Results: The average absolute dose differences (plan a minus plan b) for the VMAT and IMRT techniques, respectively, caused by dental artifacts were: 2.2±3.3cGy vs. 37.6±57.5cGy (maximum point dose, P=0.15); 1.2±0.9cGy vs. 7.9±6.7cGy (maximum spinal cord dose, P=0.026); 2.2±2.4cGy vs. 12.1±13.0cGy (maximum brainstem dose, P=0.077); 0.9±1.1cGy vs. 4.1±3.5cGy (mean left parotid dose, P=0.038); 0.9±0.8cGy vs. 7.8±11.9cGy (mean right parotid dose, P=0.136); 0.021%±0.014% vs. 0.803%±1.44% (PTV coverage, P=0.17). Conclusion: For the HN plans studied, dental artifacts demonstrated a greater dose calculation error for IMRT plans compared to VMAT plans. Rotational arcs appear on the average to compensate dose calculation errors induced by dental artifacts. Thus, compared to VMAT, density overrides for dental artifacts are more important when planning IMRT of HN.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

TH-E-BRE-05: Analysis of Dosimetric Characteristics in Two Leaf Motion Calculator Algorithms for Sliding Window IMRT

Purpose: The Smart leaf motion calculator (SLMC) in Eclipse treatment planning system is an advanced fluence delivery modeling algorithm as it takes into account fine MLC features including inter-leaf leakage, rounded leaf tips, non-uniform leaf thickness, and the spindle cavity etc. In this study, SLMC and traditional Varian LMC (VLMC) algorithms were investigated, for the first time, in dosimetric characteristics and delivery accuracy of sliding window (SW) IMRT. Methods: The SW IMRT plans of 51 cancer cases were included to evaluate dosimetric characteristics and dose delivery accuracy from leaf motion calculated by SLMC and VLMC, respectively. All plans were delivered using a Varian TrueBeam Linac. The DVH and MUs of the plans were analyzed. Three patient specific QA tools - independent dose calculation software IMSure, Delta4 phantom, and EPID portal dosimetry were also used to measure the delivered dose distribution. Results: Significant differences in the MUs were observed between the two LMCs (p≤0.001).Gamma analysis shows an excellent agreement between the planned dose distribution calculated by both LMC algorithms and delivered dose distribution measured by three QA tools in all plans at 3%/3 mm, leading to a mean pass rate exceeding 97%. The mean fraction of pixels with gamma < 1 of SLMC is slightly lower than that of VLMC in the IMSure and Delta4 results, but higher in portal dosimetry (the highest spatial resolution), especially in complex cases such as nasopharynx. Conclusion: The study suggests that the two LMCs generates the similar target coverage and sparing patterns of critical structures. However, SLMC is modestly more accurate than VLMC in modeling advanced MLC features, which may lead to a more accurate dose delivery in SW IMRT. Current clinical QA tools might not be specific enough to differentiate the dosimetric discrepancies at the millimeter level calculated by these two LMC algorithms. NIH/NIGMS grant U54 GM104944, Lincy Endowed Assistant Professorship.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-R-25: Automatic Identification of Suspicious Recurrent/residual Disease Regions After Prostatectomy

Purpose: To automatically identify and outline suspicious regions of recurrent or residual disease in the prostate bed using Dynamic Contrast Enhanced-MRI (DCE-MRI) in patients after prostatectomy. Methods: Twenty-two patients presenting for salvage radiotherapy and with identified Gross Tumor Volume (GTV) in the prostate bed were retrospectively analyzed. The MRI data consisted of Axial T2weighted-MRI (T2w) of the pelvis: resolution 1.25×1.25×2.5 mm; Field of View (FOV): 320×320 mm; slice thickness=2.5mm; 72 slices; and Dynamic Contrast Enhanced MRI (DCE-MRI)–12 series of T1w with identical spatial resolution to T2w and at 30–34s temporal resolution. Unsupervised pattern recognition was used to decompose the 4D DCE data as the product W.H of weights W of k patterns H. A well-perfused pattern Hwp was identified and the weight map Wwp associated to Hwp was used to delineate suspicious volumes. Threshold of Wwp set at mean(Wwp)+S*std(Wwp), S=1,1.5,2 and 2.5 defined four volumes labeled as DCE1.0 to DCE2.5. These volumes were displayed on T2w and, along with GTV, were correlated with the highest pre-treatment PSA values, and with pharmacokinetic analysis constants. Results: GTV was significantly correlated with DCE2.0(ρ= 0.60, p<0.003), and DCE 2.5 (ρ=0.58, p=0.004)). Significant correlation was found between highest pre-treatment PSA and GTV(ρ=0.42, p<0.049), DCE2.0(ρ= 0.52, p<0.012), and DCE 2.5 (ρ=0.67, p<<0.01)). Kruskal-Wallis analysis showed that Ktrans median value was statistically different between non-specific prostate bed tissue NSPBT and both GTV (p<<0.001) and DCE2.5 (p<<0.001), but while median Ve was statistically different between DCE2.5 and NSPBT (p=0.002), it was not statistically different between GTV and NSPBT (p=0.054), suggesting that automatic volumes capture more accurately the area of malignancy. Conclusion: Software developed for identification and visualization of suspicions regions in DCE-MRI from post-prostatectomy patients has been validated by PSA and pharmacokinetic constants analysis showing that it generates clinically relevant volumes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

TU-H-BRC-06: Temperature Simulation of Tungsten and W25Re Targets to Deliver High Dose Rate 10 MV Photons

Purpose: To study the impact of electron beam size, target thickness, and target temperature on the ability of the flattening filter-free mode (FFF) treatment head to deliver high-dose-rate irradiations. Methods: The dose distribution and transient temperature of the X-ray target under 10 MeV electron beam with pulse length of 5 microseconds, and repetition rate of 1000 Hz was studied. A MCNP model was built to calculate the percentage depth dose (PPD) distribution in a water phantom at a distance of 100 cm. ANSYS software was used to run heat transfer simulations. The PPD and temperature for both tungsten and W25Re targets for different electron beam sizes (FHWM 0.2, 0.5, 1 and 2 mm) and target thickness (0.2 to 2 mm) were studied. Results: Decreasing the target thickness from 1 mm to 0.5 mm, caused a surface dose increase about 10 percent. For both target materials, the peak temperature was about 1.6 times higher for 0.5 mm electron beam compared to the 1 mm beam after reaching their equilibrium. For increasing target thicknesses, the temperature rise caused by the first pulse is similar for all thicknesses, however the temperature difference for subsequent pulses becomes larger until a constant ratio is reached. The target peak temperature after reaching equilibrium can be calculated by adding the steady state temperature and the amplitude of the temperature oscillation. Conclusion: This work indicates the potential to obtain high dose rate irradiation by selecting target material, geometry and electron beam parameters. W25Re may not outperformed tungsten when the target is thick due to its relatively low thermal conductivity. The electron beam size only affects the target temperature but not the PPD. Thin target is preferred to obtain high dose rate and low target temperature, however, the resulting high surface dose is a major concern. NIH funding:R21 EB015957-01; DOD funding:W81XWH-13-1-0165 BL, PM, PB, and RF are founders of TibaRay, Inc. BL is also a borad member. BL and PM have received research grants from Varian Medical System, Inc. and RaySearch Laboratory. RF is an employee of Siemens Healthcare GmbH.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

SINGLE: Atomic-resolution structure identification of nanocrystals by graphene liquid cell EM

Analysis of the three-dimensional (3D) structures of nanocrystals with solution-phase transmission electron microscopy is beginning to reveal their unique physiochemical properties. We developed a “one-particle Brownian 3D reconstruction method” based on imaging of ensembles of colloidal nanocrystals using graphene liquid cell electron microscopy. Projection images of differently rotated nanocrystals are acquired using a direct electron detector with high temporal (<2.5 ms) resolution and analyzed to obtain an ensemble of 3D reconstructions. Here, we introduce computational methods required for successful atomic-resolution 3D reconstruction: (i) tracking of the individual particles throughout the time series, (ii) subtraction of the interfering background of the graphene liquid cell, (iii) identification and rejection of low-quality images, and (iv) tailored strategies for 2D/3D alignment and averaging that differ from those used in biological cryo–electron microscopy. Our developments are made available through the open-source software package SINGLE.

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

Design of a 500-kJ Mather-type plasma focus device

In this article, design of a 500-kJ Mather-type plasma focus device to achieve 10{sup 11} neutrons/shot is reported. One of its important characteristics is the triple-part anode design. The anode is surrounded by an alumina insulator. The second part of the anode is changeable in order to locate cylindrical, conical, or other shapes of pieces mounted on it. This geometry leads to the easier investigation of the neutron and X-ray emissions of the device. The third part of the anode is for changing the materials exposed to different kinds of radiations. The design parameters are considered by semiempirical and empirical formulas and are sketched by Solidworks software. Also, the peak current and neutron yield are estimated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Federation of UML models for cyber physical use cases

This method employs the concept of federation, which is defined as the use of existing models that represent aspects of a system in specific domains (such as physical and cyber security domains) and building interfaces to link all of domain models. Federation seeks to build on existing bodies of work. Some examples include the Common Information Models (CIM) maintained by the International Electrotechnical Commission Technical Committee 57 (IEC TC 57) for the electric power industry. Another relevant model is the CIM maintained by the Distributed Management Task Force (DMTF)? this CIM defines a representation of the managed elements in an Information Technology (IT) environment. The power system is an example of a cyber-physical system, where the cyber systems, consisting of computing infrastructure such as networks and devices, play a critical role in the operation of the underlying physical electricity delivery system. Measurements from remote field devices are relayed to control centers through computer networks, and the data is processed to determine suitable control actions. Control decisions are then relayed back to field devices. It has been observed that threat actors may be able to successfully compromise this cyber layer in order to impact power system operation. Therefore, future control center applications must be wary of potentially compromised measurements coming from field devices. In order to ensure the integrity of the field measurements, these applications could make use of compromise indicators from alternate sources of information such as cyber security. Thus, modern control applications may require access to data from sources that are not defined in the local information model. In such cases, software application interfaces will require integration of data objects from cross-domain data models. When incorporating or federating different domains, it is important to have subject matter experts work together, recognizing that not everyone has the same knowledge, responsibilities, focus, or skill set.

Source record↗
DOE OSTI2022

sCO2 heat exchanger control software

SAND2022-6992 O The sCO2 Heat Exchanger Control Software was written for control and operation of high temperature, high pressure supercritical CO2 systems designed for use as heat exchangers. The software was written using the basic LabVIEW package with LabVIEW modules added to it. The software controls valves and actuators, displays data from pressure transducers and thermocouples, and is able to record data at different storage rates. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Garcia Maldonado, Luis↗