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At least 271 records · Page 15

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DOE OSTI2015

Numerical experiment of thermal conductivity in two-dimensional Yukawa liquids

A newly improved homogenous nonequilibrium molecular dynamics simulation (HNEMDS) method, proposed by the Evans, has been used to compute the thermal conductivity of two-dimensional (2D) strongly coupled complex (dusty) plasma liquids (SCCDPLs), for the first time. The effects of equilibrium external field strength along with different system sizes and plasma states (Γ, κ) on the thermal conductivity of SCCDPLs have been calculated using an enhanced HNEMDS method. A simple analytical temperature representation of Yukawa 2D thermal conductivity with appropriate normalized frequencies (plasma and Einstein) has also been calculated. The new HNEMDS algorithm shows that the present method provides more accurate results with fast convergence and small size effects over a wide range of plasma states. The presented thermal conductivity obtained from HNEMDS method is found to be in very good agreement with that obtained through the previously known numerical simulations and experimental results for 2D Yukawa liquids (SCCDPLs) and with the three-dimensional nonequilibrium molecular dynamics simulation (MDS) and equilibrium MDS calculations. It is shown that the HNEMDS algorithm is a powerful tool, making the calculations very efficient and can be used to predict the thermal conductivity in 2D Yukawa liquid systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2010

On the Minimum Induced Drag of Wings

Of all the types of drag, induced drag is associated with the creation and generation of lift over wings. Induced drag is directly driven by the span load that the aircraft is flying at. The tools by which to calculate and predict induced drag we use were created by Ludwig Prandtl in 1903. Within a decade after Prandtl created a tool for calculating induced drag, Prandtl and his students had optimized the problem to solve the minimum induced drag for a wing of a given span, formalized and written about in 1920. This solution is quoted in textbooks extensively today. Prandtl did not stop with this first solution, and came to a dramatically different solution in 1932. Subsequent development of this 1932 solution solves several aeronautics design difficulties simultaneously, including maximum performance, minimum structure, minimum drag loss due to control input, and solution to adverse yaw without a vertical tail. This presentation lists that solution by Prandtl, and the refinements by Horten, Jones, Kline, Viswanathan, and Whitcomb

Bowers, Albion H.↗

NASA NTRS2011

On the Minimum Induced Drag of Wings

Bowers, Albion H.↗

NASA NTRS2011

On the Minimum Induced Drag of Wings -or- Thinking Outside the Box

Bowers, Albion H.↗

DOE OSTI2017

Multiwavelength analysis of dark matter annihilation and RX-DMFIT

Dark matter (DM) particles are predicted by several well motivated models to yield Standard Model particles through self-annihilation that can potentially be detected by astrophysical observations. In particular, the production of charged particles from DM annihilation in astrophysical systems that contain magnetic fields yields radio emission through synchrotron radiation and X-ray emission through inverse Compton scattering of ambient photons. We introduce RX-DMFIT, a tool used for calculating the expected secondary emission from DM annihilation. RX-DMFIT includes a wide range of customizable astrophysical and particle parameters and incorporates important astrophysics including the diffusion of charged particles, relevant radiative energy losses, and magnetic field modelling. Here we demonstrate the use and versatility of RX-DMFIT by analyzing the potential radio and X-ray signals for a variety of DM particle models and astrophysical environments including galaxy clusters, dwarf spheroidal galaxies and normal galaxies. We then apply RX-DMFIT to a concrete example using Segue I radio data to place constraints for a range of assumed DM annihilation channels. For WIMP models with Mχ ≤ 100 GeV and assuming weak diffusion, we find that the leptonic μ + μ - and τ + τ - final states provide the strongest constraints, placing limits on the DM particle cross-section well below the thermal relic cross-section, while even for the $b\bar{b}$ channel we find limits close to the thermal relic cross-section. Our analysis shows that radio emission provides a highly competitive avenue for dark matter searches.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1994

Theoretical investigation of gas-surface interactions

The goal of this project was to develop computational tools for the calculation of the electronic structure of molecules containing heavy atoms, and to use these tools in the study of catalytic processes, with the overall objective of gaining an understanding of the catalytic process which could be used to design more efficient catalysts. The main catalytic system of interest was the combustion of hydrogen on platinum surfaces. Under this project, a flexible Dirac-Hartree-Fock (DHF) program has been developed, a code to calculate DHF correlation energies at the second-order Moeller-Plesset perturbation (PP2) level is almost complete, and code to include correlation at the MCSCF and MCSCF/MP2 level is planned. The tools so far developed have been validated and used to calibrate some more approximate methods, and applied to investigate the importance of relativistic effects in the bonding of hydrogen to platinum.

Dyall, Kenneth G.↗

DOE OSTI2022

Development of the MCNP-ORIGEN activation automation tool

This paper introduces the MCNP-ORIGEN activation automation tool for streamlining the calculation of experiment source terms. This tool couples the Monte-Carlo radiation-transport solver, MCNP to the depletion tool, ORIGEN-S. To showcase its current capabilities, this paper presents an activation analysis exercise, which is conducted with Serpent, and the results are com- pared. The experiment consists in a 90%-enriched uranium sphere surrounded by light water. A non-fissile cylinder is placed in the water, representing an irradiation experiment. We conducted simulations for 2 different cylinder materials: iron and cobalt at two different temperatures: 300 K and 900 K. The exercise consists of an irradiation of 50 days at a constant power of 5 MW, followed by a decay of 50 days. These studies highlight the discrepancies between how the different tools handle nuclear data. Finally, the results underscore multiple areas of possible improvement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

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-T-428: An Optimization-Based Commissioning Tool for Finite Size Pencil Beam Dose Calculations

Purpose: Finite size pencil beam (FSPB) algorithms are commonly used to pre-calculate the beamlet dose distribution for IMRT treatment planning. FSPB commissioning, which usually requires fine tuning of the FSPB kernel parameters, is crucial to the dose calculation accuracy and hence the plan quality. Yet due to the large number of beamlets, FSPB commissioning could be very tedious. This abstract reports an optimization-based FSPB commissioning tool we have developed in MatLab to facilitate the commissioning. Methods: A FSPB dose kernel generally contains two types of parameters: the profile parameters determining the dose kernel shape, and a 2D scaling factors accounting for the longitudinal and off-axis corrections. The former were fitted using the penumbra of a reference broad beam’s dose profile with Levenberg-Marquardt algorithm. Since the dose distribution of a broad beam is simply a linear superposition of the dose kernel of each beamlet calculated with the fitted profile parameters and scaled using the scaling factors, these factors could be determined by solving an optimization problem which minimizes the discrepancies between the calculated dose of broad beams and the reference dose. Results: We have commissioned a FSPB algorithm for three linac photon beams (6MV, 15MV and 6MVFFF). Dose of four field sizes (6*6cm2, 10*10cm2, 15*15cm2 and 20*20cm2) were calculated and compared with the reference dose exported from Eclipse TPS system. For depth dose curves, the differences are less than 1% of maximum dose after maximum dose depth for most cases. For lateral dose profiles, the differences are less than 2% of central dose at inner-beam regions. The differences of the output factors are within 1% for all the three beams. Conclusion: We have developed an optimization-based commissioning tool for FSPB algorithms to facilitate the commissioning, providing sufficient accuracy of beamlet dose calculation for IMRT optimization.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2014

A Tool for Life Cycle Climate Performance (LCCP) Based Design of Residential Air Source Heat Pumps

A tool for the design of air source heat pumps (ASHP) based on their life cycle climate performance (LCCP) analysis is presented. The LCCP model includes direct and indirect emissions of the ASHP. The annual energy consumption of the ASHP is determined based on AHRI Standard 210/240. The tool can be used as an evaluation tool when the user inputs the required performance data based on the ASHP type selected. In addition, this tool has system design capability where the user inputs the design parameters of the different components of the heat pump and the tool runs the system simulation software to calculate the performance data. Additional features available in the tool include the capability to perform parametric analysis and sensitivity study on the system. The tool has 14 refrigerants, and 47 cities built-in with the option for the user to add more refrigerants, based on NIST REFPROP, and cities, using TMY-3 database. The underlying LCCP calculation framework is open source and can be easily customized for various applications. The tool can be used with any system simulation software, load calculation tool, and weather and emissions data type.

heat pump↗

DOE OSTI2024

Entropy removal of medical diagnostics

Shannon entropy is a core concept in machine learning and information theory, particularly in decision tree modeling. To date, no studies have extensively and quantitatively applied Shannon entropy in a systematic way to quantify the entropy of clinical situations using diagnostic variables (true and false positives and negatives, respectively). Decision tree representations of medical decision-making tools can be generated using diagnostic variables found in literature and entropy removal can be calculated for these tools. This concept of clinical entropy removal has significant potential for further use to bring forth healthcare innovation, such as quantifying the impact of clinical guidelines and value of care and applications to Emergency Medicine scenarios where diagnostic accuracy in a limited time window is paramount. This analysis was done for 623 diagnostic tools and provided unique insights into their utility. For studies that provided detailed data on medical decision-making algorithms, bootstrapped datasets were generated from source data to perform comprehensive machine learning analysis on these algorithms and their constituent steps, which revealed a novel and thorough evaluation of medical diagnostic algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

KAPPA: A PACKAGE FOR SYNTHESIS OF OPTICALLY THIN SPECTRA FOR THE NON-MAXWELLIAN κ-DISTRIBUTIONS BASED ON THE CHIANTI DATABASE

Non-Maxwellian κ-distributions have been detected in the solar transition region and in flares. These distributions are characterized by a high-energy tail and a near-Maxwellian core and are known to have a significant impact on the resulting optically thin spectra arising from collisionally dominated astrophysical plasmas. We developed the KAPPA package for the synthesis of such line and continuum spectra. The package is based on the freely available CHIANTI database and software, and can be used in a similar manner. Ionization and recombination rates together with the ionization equilibria are provided for a range of κ values. Distribution-averaged collision strengths for excitation are obtained using an approximate method for all transitions in all ions available within CHIANTI. The validity of this approximate method is tested through a comparison with direct calculations. Typical precisions of better than 5% are found with all cases being within 10%. Tools for the calculation of synthetic line and continuum intensities are provided and described. Examples of the synthetic spectra and SDO/AIA responses to emission for the κ-distributions are given.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2019

Python & Qt, Powerful Tools for Technical Computing

The objective of this presentation is to give a brief overview of Python computer language and Qt for Python which provides an interface to Python for building graphical applications. The Qt language provides a method for rapid programming of Graphical User Interfaces (GUIs) that are highly scalable, robust and platform independent. Both Python and Qt provide a powerful set of tools for Dynamic Analysis which are based on Open-Source software. Many problems and calculations in Structural Dynamics such as Power Spectral Density, Shock Response Spectrum and Vibration Response Spectrum can be easily calculated using these tools. The advantage of using Open-Source software is the ability to create custom graphical user interfaces similar to Matlab without the expense of software licensing and the ability to customize the software to an organization's specific needs. Also, another advantage is the ability to know which algorithms are being used by the GUI, know the numerical limitations and scale to large size data sets. I will end the presentation by demonstrating a Structural Dynamics GUI I created that was designed primarily to interactively analyze Post Flight high speed data provided by the ground station telemetry networks.

Grillo, Vincent↗

DOE OSTI2018

Comparison of Patient Skin Dose Evaluated Using Radiochromic Film and Dose Calculation Software

PurposeTo compare, in an interventional radiology setting, peak skin doses (PSDs) delivered as calculated using a dedicated software tool and as measured using radiochromic film. To assess the utility of this dose calculation software tool in routine clinical practice.Materials and MethodsFirst, radiochromic films were positioned on the examination table in the back of an adult anthropomorphic phantom to measure PSD, and X-ray examinations were simulated. Then, films were again positioned in the patient’s back for 59 thoracic or abdominopelvic endovascular interventions. The results obtained with the radiochromic films were taken as a reference and were statistically compared with those of the software.ResultsWith measured PSDs ranging from 100 to 7000 mGy, the median software–film difference was 8.5%. Lin’s concordance coefficient was 0.98 [0.97; 0.99] (p < 0.001), meaning that concordance was excellent between the two methods. For the films where PSD exceeded 1000 mGy, the median difference in the measured value was 8.7% [− 1.3; 21.1], with a maximum discrepancy of 34%. Lin’s concordance coefficient was 0.98 [0.96; 1] (p < 0.001), meaning that concordance was excellent between the two methods.ConclusionComparison between radiochromic films and the software tool showed that the software is a suitable tool for a simple and reliable estimation of PSD. The software seems to be a good alternative to films, whose use remains complex.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

Benchmark Comparison of HyRAM and ALDEA Software for Hydrogen Release Behavior

There are several different calculation approaches and tools that can be used to evaluate the risk of hydrogen energy applications. A comparative study of Air Liquide’s ALDEA (Air Liquide Dispersion and Explosion Assessment) tools suite and Sandia’s HyRAM (Hydrogen Risk Assessment Models) toolkit has been conducted. The purpose of this study was to understand and evaluate the differences between the two calculation approaches, and identify areas for model improvements. There were several scenarios examined in this effort regarding hydrogen release dynamics. These scenarios include free jet release cases at varying pressures, vessel blowdown, and hydrogen build-up scenarios with and without ventilation. For each scenario, the input and output of the HyRAM calculations are documented, along with a comparison to the ALDEA results. Generally, the results from the two different tools were reasonably aligned. However, there were fundamental differences in evaluation methodology and functional limitations in HyRAM that caused discrepancies in some calculations.

08 HYDROGEN↗

DOE OSTI2015

Exchange repulsive potential adaptable for electronic structure changes during chemical reactions

Hybrid methods combining quantum mechanical (QM) and classical calculations are becoming important tools in chemistry. The popular approach to calculate the interaction between QM and classical calculations employs interatomic potentials. In most cases, the interatomic potential is constructed of an electrostatic (ES) potential and a non-ES potential. Because QM treatment is employed in the calculation of the ES potential, the electronic change can be considered in this ES potential. However, QM treatment of the non-ES potential is difficult because of high computational cost. To overcome this difficulty of evaluating the non-ES potential, we proposed an exchange repulsive potential as the main part of the non-ES potential on the basis of a QM approach. This potential is independent of empirical parameters and adaptable for electronic structure. We combined this potential with the reference interaction site model self-consistent field explicitly including spatial electron density distribution and successfully applied it to the chemical reactions in aqueous phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Comparing Eyewitness-Derived Trajectories of Bright Meteors to Ground Truth Data

The NASA Meteoroid Environment Office is a US government agency tasked with analyzing meteors of public interest. When queried about a meteor observed over the United States, the MEO must respond with a characterization of the trajectory, orbit, and size within a few hours. If the event is outside meteor network coverage and there is no imagery recorded by the public, a timely assessment can be difficult if not impossible. In this situation, visual reports made by eyewitnesses may be the only resource available. This has led to the development of a tool to quickly calculate crude meteor trajectories from eyewitness reports made to the American Meteor Society. A description of the tool, example case studies, and a comparison to ground truth data observed by the NASA All Sky Fireball Network are presented.

Moser, D. E.↗

NASA NTRS2017

Comparing Eyewitness-Derived Trajectories of Bright Meteors to Instrumentally-Observed Data

The NASA Meteoroid Environment Office (MEO) is often called upon to analyze meteors of public interest observed over the United States. Data from meteor networks are often utilized to accomplish this, as are recordings from the general public. When these methods fail, eyewitness reports are the only resource which can be leveraged. The MEO developed a tool to crudely calculate the trajectories of bright meteors from the eyewitness reports submitted to the American Meteor Society. The tool was tested on eyewitness data for 33 cases and compared to observed data from the NASA All Sky Fireball Network. The tool performed better for cases with more than 75 eyewitness reports than those with fewer than 75, by almost a factor of two across all metrics except for the end height. For these cases, the eyewitness-derived trajectory was about 50 km from the observed trajectory, the radiant was within 15deg, and the speed was within 20% of that observed on average. A description of the tool, example case studies, and general trends are described.

D E Moser↗