Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sample Calculations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

A compatible Lagrangian hydrodynamic scheme for multicomponent flows with mixing

We present a Lagrangian time integration scheme and compatible discretization for total energy conservation in multicomponent mixing simulations. Mixing behavior results from relative motion between species. Species velocities are determined by solving species momentum equations in a Lagrangian manner. Included in the species momentum equations are species artificial viscosity (since each species can undergo compression) and inter-species momentum exchange. Thermal energy for each species is also solved, including compression work and thermal dissipation caused by momentum exchange. The present procedure is applicable to mixing of an arbitrary number of species that may not be in pressure or temperature equilibrium. A traditional staggered stencil has been adopted to describe motion of each species. The computational mesh for the mixture is constructed in a Lagrangian manner using the mass-averaged mixture velocity. Species momentum equations are solved at the vertices of the mesh, and temporary species meshes are constructed and advanced in time using the resulting species velocities. Following the Lagrangian step, species quantities are advected (mapped) from the species meshes to the mixture mesh. Momentum exchange between species introduces work that must be included in an energy-conserving discretization scheme. This work has to be transformed to dissipation in order to effect a net change in species thermal energy. The dissipation between interacting species pairs is obtained by combining the momentum exchange work. The dissipation is then distributed to the species involved using a distribution factor based on species specific heats. The resulting compatible discretization scheme provides total energy conservation of the whole mixture. In addition, the numerical scheme includes conservative local energy exchange between species in mixture. Due to the relatively large species interaction coefficients, both the species momenta and energies are calculated implicitly. Sample calculations have yielded excellent results, including conservation of total energy in Lagrangian steps, symmetry preservation, and correct steady-state behavior.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1985

Rates of elementary reactions - Measurement and applications

Techniques used for characterizing elementary chemical reaction kinetics are explored. Flash- or laser-photolysis (FP) involves producing reactive species on the psec time scale and monitoring the changes spectroscopically. In the discharge flow (DF) method, reactive species are produced continuously in a flow of an inert gas containing the reactants. FP avoids surface and transport effects, while DF allows several reactions to be studied in different regions of one flow. Transport and surface boundary layer models are defined for DF calculations and sample calculations are carried out to illustrate the difficulties inherent in theoretically defining the rate constants for elementary reactions. Applications of the models thus far derived in atmospheric science and combustion studies are discussed.

Kaufman, F.↗
NASA NTRS1991

Measurement of the O18 to O16 isotope ratio for characterizing oxide surface layers on LDEF samples

Calculations indicate that measurement of the O-16 to O-18 isotope ratio in oxide layers formed on the surfaces of the Long Duration Exposure Facility (LDEF) samples would provide a powerful tool for distinguishing between layers formed at high altitudes and layers formed at low altitudes, as for example during the retrieval of a satellite. In principle, this ratio may be used to date the formation of the oxide layers.

Sagalyn, Paul L.↗
NASA NTRS1977

A numerical method for the exact calculation of airloads associated with impulsively started wings

A numerical method is developed to calculate three-dimensional potential flows due to the steady and impulsive motion of isolated wing and wing-wing interaction problems. The velocity potential is represented by a discrete set of constant-doublet quadrilaterals on wing and wake surfaces. The exact surface boundary condition is enforced, and the solution is obtained in a step-by-step fashion, configurations being impulsively started from rest. Free-wake geometries are generated for each time step with Rankine or Lamb viscous vortex segments used in wake-velocity calculations. Sample results include calculated performance to steady state for a thick wing and indicial lift of a wing-wing interaction problem.

Summa, J. M.↗
NASA NTRS1992

Diffracted and head waves associated with waves on nonseparable surfaces

A theory is presented for computing waves radiated from waves on a smooth surface. With the assumption that attention of the surface wave is due only to radiation and not to dissipation in the surface material, the radiation coefficient is derived in terms of the attenuation factor. The excitation coefficient is determined by the reciprocity condition. Formulas for the shape and the spreading of the radiated wave are derived, and some sample calculations are presented. An investigation of resonant phase matching for nonseparable surfaces is presented with a sample calculation. A discussion of how such calculations might be related to resonant frequencies of nonseparable thin shell structures is included. A description is given of nonseparable surfaces that can be modeled in the vector that facilitates use of the appropriate formulas of differential geometry.

Barger, Raymond L.↗
DOE OSTI2013

Repopulation of interacting tumor cells during fractionated radiotherapy: Stochastic modeling of the tumor control probability

Purpose: Optimal treatment planning for fractionated external beam radiation therapy requires inputs from radiobiology based on recent thinking about the “five Rs” (repopulation, radiosensitivity, reoxygenation, redistribution, and repair). The need is especially acute for the newer, often individualized, protocols made feasible by progress in image guided radiation therapy and dose conformity. Current stochastic tumor control probability (TCP) models incorporating tumor repopulation effects consider “stem-like cancer cells” (SLCC) to be independent, but the authors here propose that SLCC-SLCC interactions may be significant. The authors present a new stochastic TCP model for repopulating SLCC interacting within microenvironmental niches. Our approach is meant mainly for comparing similar protocols. It aims at practical generalizations of previous mathematical models. Methods: The authors consider protocols with complete sublethal damage repair between fractions. The authors use customized open-source software and recent mathematical approaches from stochastic process theory for calculating the time-dependent SLCC number and thereby estimating SLCC eradication probabilities. As specific numerical examples, the authors consider predicted TCP results for a 2 Gy per fraction, 60 Gy protocol compared to 64 Gy protocols involving early or late boosts in a limited volume to some fractions. Results: In sample calculations with linear quadratic parameters α = 0.3 per Gy, α/β = 10 Gy, boosting is predicted to raise TCP from a dismal 14.5% observed in some older protocols for advanced NSCLC to above 70%. This prediction is robust as regards: (a) the assumed values of parameters other than α and (b) the choice of models for intraniche SLCC-SLCC interactions. However, α = 0.03 per Gy leads to a prediction of almost no improvement when boosting. Conclusions: The predicted efficacy of moderate boosts depends sensitively on α. Presumably, the larger values of α are the ones appropriate for individualized treatment protocols, with the smaller values relevant only to protocols for a heterogeneous patient population. On that assumption, boosting is predicted to be highly effective. Front boosting, apart from practical advantages and a possible advantage as regards iatrogenic second cancers, also probably gives a slightly higher TCP than back boosting. If the total number of SLCC at the start of treatment can be measured even roughly, it will provide a highly sensitive way of discriminating between various models and parameter choices. Updated mathematical methods for calculating repopulation allow credible generalizations of earlier results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Histogram-free multicanonical Monte Carlo sampling to calculate the density of states

Here, we report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain a closed-form expression for the density of states expressed in a chosen basis set, instead of a numerical array of finite resolution as in previous variants of this class of MC methods such as the multicanonical sampling and Wang–Landau sampling. This is enabled by storing the visited states directly and avoiding the explicit collection of a histogram. This practice also has the advantage of avoiding undesirable artificial errors caused by the discretization and binning of continuous state variables. Our results show that this scheme is capable of obtaining converged results with a much reduced number of Monte Carlo steps, leading to a significant speedup over existing algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Charge-exchange plasma generated by an ion thruster

The charge exchange plasma generated by an ion thruster was investigated experimentally using both 5 cm and 15 cm thrusters. Results are shown for wide ranges of radial distance from the thruster and angle from the beam direction. Considerations of test environment, as well as distance from the thruster, indicate that a valid simulation of a thruster on a spacecraft was obtained. A calculation procedure and a sample calculation of charge exchange plasma density and saturation electron current density are included.

Kaufman, H. R.↗
DOE OSTI2021

Benchmark of the Kilowatt Reactor Using Stirling TechnologY (KRUSTY) Component Critical Configurations

Kilowatt Reactor Using Stirling TechnologY (KRUSTY) was a prototype for the U.S. National Aeronautics and Space Administration’s Kilopower Program. KRUSTY has a highly enriched uranium–molybdenum alloy (with 7.65 wt% molybdenum) annular core reflected by beryllium oxide with an outer stainless steel shield. Five configurations from the experimental campaign were chosen to be evaluated as benchmark cases. Uncertainties were evaluated in five categories: (1) criticality measurement, (2) mass and density, (3) dimensions, (4) material compositions, and (5) positioning. The largest contribution to the overall uncertainty in each case was from the radial alignment of the movable platen. A simplified model was created to increase computational efficiency, and an average bias of –16 pcm was calculated due to the simplifications. Sample calculations were completed for each case using MCNP6.2, COG, and MC21, all with ENDF/B-VIII.0 nuclear data. For MCNP6.2, the average difference (absolute value) between the calculated and experimental $k_{eff}$ for the five configurations was 14 pcm for both the detailed and the simplified models. The $k_{eff}$ results from all three codes are within 1σ of the benchmark values. KRUSTY’s value as a benchmark is due to its sensitivity to beryllium and molybdenum. For beryllium, KRUSTY adds an 18th benchmark with a total cross-section sensitivity greater than 0.05%/%/(unit lethargy). For molybdenum, KRUSTY adds a 9th benchmark with a total cross-section sensitivity greater than 0.004%/%/(unit lethargy).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1990

Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

Glass, Christopher E.↗
NASA NTRS1994

Aerothermodynamics of Pyrolizing Surfaces in Hypersonic Rarefied Flows

Direct simulation Monte Carlo (DSMC) calculations of rarefied flows about entry bodies typically employ a fixed surface temperature or a radiative-equilibrium energy balance to compute that temperature. Such boundary conditions neglect any effects of heat capacitance and heat conduction in the spacecraft heat shield and, therefore, provide an upper bound for the surface temperature. Such calculations also neglect pyrolysis from the heat shield which can be significant for a high-energy incident flow at very low densities. Accurate prediction of both heating and aerodynamic forces requires including pyrolysis and surface heat transfer in the models for gas-surface interaction employed in DSMC methods. Although these physical models have long appeared in various continuum flow calculation codes, they have only recently appeared in DSMC codes which are required to simulate rarefied flows during entry at high altitudes. In the current implementation, routines from the widely distributed Charring Material Thermal Response and Ablation (CMA) program are coupled into a DSMC code to calculate the one-dimensional heat transfer into the carbon phenolic heat shield at each point on a vehicle surface. Temperature-dependent material properties, surface re-radiation, and in-depth pyrolysis were included in the calculation, but surface ablation was neglected. Sample calculations for entry of the Galileo probe into the atmosphere of Jupiter demonstrate that including pyrolysis in the model leads to significant differences in predicted aerodynamics. Granted, the drag coefficient does not depend strongly on the surface temperature which can itself be significantly below the radiative equilibrium value during entry. However, the surface mass flux due to pyrolysis of the material is significant once the probe drops to altitudes characterized by transition flow. This leads to a noticeable increase in drag and a decrease in heating compared to a body without pyrolysis.

Haas, Brian L.↗
DOE OSTI2025

Summary of Analytical Services for the Hanford Site Radionuclide NESHAP Program

This document is a summary of the point source analytical requirements used to demonstrate compliance for the Department of Energy (DOE) Hanford Site operations with 40 Code of Federal Regulations (CFR) Part 61, “National Emission Standards for Hazardous Air Pollutants,” (NESHAP) Subpart H, “National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities,” and the Washington Administrative Code (WAC) 246-247, “Radiation Protection – Air Emissions.” This reference collects information from multiple source documents and is not intended to create, supersede, replace or over-ride any existing contractual, DOE, federal or state statutes, regulations, compliance agreements, orders, permits, licenses or other requirements. The requirement source document governs where any difference may exist. The Hanford Mission Integration Solutions (HMIS) Environmental organization has been contracted by DOE to manage and report data collected from the sampling and monitoring of radioactive air emissions point sources, colloquially called stacks. The Environmental organization coordinates the analyses and reporting of samples collected at various facilities across the Hanford Site. These facilities operate approximately 52 stacks that require sampling, monitoring or estimating radioactive air emissions. The stacks are operated by Bechtel National, Inc. (BNI), Central Plateau Cleanup Company (CPCCo), Hanford Tank Waste Operations & Closure (H2C), Hanford Laboratory Management and Integration (HLMI), and Pacific Northwest National Laboratory (PNNL). Stack samples from CPCCo, HLMI and H2C facilities are collected by the operating contractor staff, delivered to HMIS, and then shipped to an offsite contracted laboratory for analyses. The field and laboratory sample data uploaded into the Sample Management and Analytical Results Tracking (SMART) database are used to calculate sample volumes and concentrations. Sample concentrations are evaluated for compliance with federal and state regulations, permits, and license requirements. The SMART database also calculates total curies released for sampled point sources and stacks. Point source effluent concentrations and releases are published annually in publicly available reports. The BNI and PNNL operate several DOE-Hanford Field Office (HFO) stacks subject to the requirements of 40 CFR 61, Subpart H and WAC 246-247. The concentrations, curies released and dose modeling evaluation for these stacks are included in the DOE-HFO annual radionuclide NESHAP report. The sample collection, analyses and emissions estimates for these stacks are outside the scope of HMIS contracted responsibilities and not addressed further in this document.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Computing equilibrium free energies through a nonequilibrium quench

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium “quench” process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications.

Chemistry↗
DOE OSTI2011

Impact of leaf motion constraints on IMAT plan quality, deliver accuracy, and efficiency

Purpose: Intensity modulated arc therapy (IMAT) is a radiation therapy delivery technique that combines the efficiency of arc based delivery with the dose painting capabilities of intensity modulated radiation therapy (IMRT). A key challenge in developing robust inverse planning solutions for IMAT is the need to account for the connectivity of the beam shapes as the gantry rotates from one beam angle to the next. To overcome this challenge, inverse planning solutions typically impose a leaf motion constraint that defines the maximum distance a multileaf collimator (MLC) leaf can travel between adjacent control points. The leaf motion constraint ensures the deliverability of the optimized plan, but it also impacts the plan quality, the delivery accuracy, and the delivery efficiency. In this work, the authors have studied leaf motion constraints in detail and have developed recommendations for optimizing the balance between plan quality and delivery efficiency. Methods: Two steps were used to generate optimized IMAT treatment plans. The first was the direct machine parameter optimization (DMPO) inverse planning module in the Pinnacle{sup 3} planning system. Then, a home-grown arc sequencer was applied to convert the optimized intensity maps into deliverable IMAT arcs. IMAT leaf motion constraints were imposed using limits of between 1 and 30 mm/deg. Dose distributions were calculated using the convolution/superposition algorithm in the Pinnacle{sup 3} planning system. The IMAT plan dose calculation accuracy was examined using a finer sampling calculation and the quality assurance verification. All plans were delivered on an Elekta Synergy with an 80-leaf MLC and were verified using an IBA MatriXX 2D ion chamber array inserted in a MultiCube solid water phantom. Results: The use of a more restrictive leaf motion constraint (less than 1-2 mm/deg) results in inferior plan quality. A less restrictive leaf motion constraint (greater than 5 mm/deg) results in improved plan quality but can lead to less accurate dose distribution as evidenced by increasing discrepancies between the planned and the delivered doses. For example, the results from our patient-specific quality assurance measurements demonstrated that the average gamma analysis passing rate decreased from 98% to 80% when the allowable leaf motion increased from 3 to 20 mm/deg. Larger leaf motion constraints also led to longer treatment delivery times (2 to 4 folds) due to the additional MLC leaf motion. Conclusions: Leaf motion constraints significantly impact IMAT plans in terms of plan quality, delivery accuracy, and delivery efficiency with the impact magnified for more complex cases. Our studies indicate that a leaf motion constraint of 2 to 3 mm/deg of gantry rotation can provide an optimal balance between plan quality, delivery accuracy, and efficiency.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1980

Free-stream disturbances, continuous eigenfunctions, boundary-layer instability and transition

A rational foundation is provided for the application of the linear stability theory of parallel shear flows to transition prediction. An explicit method is given for carrying out the necessary calculations. The expansions are shown to be complete. Sample calculations show that a typical boundary layer is very sensitive to vorticity disturbance in the inner boundary layer near the critical layer. Vorticity disturbances three or four boundary layer thicknesses above the boundary are nearly uncoupled from the boundary layer, in that the amplitudes of the discrete Tollmein-Schlichting waves are an extremely small fraction of the amplitude of the disturbance.

Salwen, H.↗
NASA NTRS1980

Free-stream disturbance, continuous Eigenfunctions, boundary-layer instability and transition

A rational foundation is presented for the application of the linear shear flows to transition prediction, and an explicit method is given for carrying out the necessary calculations. The expansions used are shown to be complete. Sample calculations show that a typical boundary layer is very sensitive to vorticity disturbances in the inner boundary layer, near the critical layer. Vorticity disturbances three or four boundary layer thicknesses above the boundary are nearly uncoupled from the boundary layer in that the amplitudes of the discrete Tollmien-Schlicting waves are an extremely small fraction of the amplitude of the disturbance.

Grosch, C. E.↗
NASA NTRS1986

Parameterization of near infrared absorption by atmospheric gases

An absorption coefficient (k) distribution model is presented for fast calculation of atmospheric transmittances based solely on essential data from line-by-line (LBL) calculations. The absorption at any site is summed over the spectra obtained by LBL calculations. Application of the scaling model is illustrated with sample calculations for 0.72 micron emissions and the 1.36 micron water vapor band. LBL absorption spectra are calculated for the pressure levels 260 mb, 400 mb and 1000 mb.

Ridgway, W. L.↗
DOE OSTI2020

Unsaturated and Saturated Hydraulic Parameters of Soils at the East River Watershed, Colorado Calculated using the Pedotransfer Function Method.

The purpose of the data package is to present the results of calculations of the following unsaturated-saturated hydraulic parameters of soils of the East River Watershed, Colorado: fully saturated water content (Qs), residual saturation (Qr), van genuchten parameters alpha and n, field capacity (FC), and saturated hydraulic conductivity (Ks). Calculations were conducted for the following soil texture types: sandy_loam, loam, silty_clay_loam, clay_loam, silt loam; the particle size distribution included the percentage of sand, silt, clay, and the bulk density (BD) of soils. Calculations were conducted for the following areas- Lower_Subalpine (6 samples),- Lower_Montane_lower_hillslope (7 samples),- Floodplain_at_base_of_lower_montane_hillslope, (11 samples),- PLM-0 (10 samples),- PLM-1 (10 samples), and - PLM-3 (13 samples)Calculations were conducted using the Pedotransfer Function Method developed by Tóth et al. (2014) with the application of the code ”euptf” in Rstudio. The data are being summarized in the Excel file ”Unsaturated_Saturated_Hydraulic_Parameters_PTF_calculated_EASt_EIver.xls" including two worksheets:“full_data_EAST_RIVER” which includes (a) the input data used for calculations, the soil texture triangle, and the plots of the water retention curves and unsaturated hydraulic conductivity for several types of soil texture, and (b) the summary table with the averaged parameters for each area. The the texture triangle was plotted using the Rstudio "soiltexture." Microsoft Excel software is required to open the Excel file. The metadata and a list of references to the Rstudio libraries used for calculations and data visualization are giving in the Word Readme file.

54 ENVIRONMENTAL SCIENCES↗