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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Radiation dose rate distributions of spent fuel dry casks estimated with MAVRIC based on detailed geometry and continuous-energy models

This study presents a detailed comparison of the dose rate distributions of a dry TN–32 fuel cask with two geometry models and two cross-sectional datasets. The accuracies of radiation dose rate estimation and computational efficiencies of each geometry model with two cross-sectional data-sets are compared. The use of automated variance reduction techniques can significantly improve the computational efficiency of such a realistic, deep penetration problem that involves radiation transport from different volumetric sources, thereby eliciting only a small statistical error. Monaco with Automated Variance Reduction using Importance Calculations (MAVRIC) is a computational sequence within the SCALE 6.2 code package based on consistent adjoint driven importance sampling (CADIS), a type of automated variance reduction technique. Homogenous and full fuel assembly models are built herein, and two nuclear cross-section libraries (V7–200N47G and continuous energy) are applied in this work. Based on the detailed comparisons, we found that neutron dose rate estimation is more dependent on geometry modeling than on cross-section data. For neutron-induced gamma rays, the dose rate distribution depends on both the spatial self-shielding effect and the cross-section library. The primary gamma rays respectively contribute to the total dose rate by ~91% and ~ 99% on side and top surfaces, and the dose rate accuracy is more dependent on the cross-section library than on geometry modeling. In terms of the computation efficiency and efforts spent on geometry modeling, the homogenous fuel assembly model with the MG library can produce an acceptable dose rate distribution, but the detailed fuel assembly model with the continuous-energy library is required for more precise dose rate estimation.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Approaches for the Simulation of Coupled Processes in Evolving Fractured Porous Media Enabled by Exascale Computing

Models have historically represented fractured porous media with continuum descriptions that characterize the media using bulk parameters. The impact of small-scale features is not captured in these models, although they may be controlling the performance of subsurface applications. Pore-scale models can simulate processes in small-scale features by representing the pore space geometry explicitly but are computationally expensive for large domains. The alternative multiscale approach entails the combination of pore-scale and continuum-scale descriptions in a single framework. We use Chombo-Crunch, a computational capability that discretizes complex geometries with an adaptive, embedded boundary method to contrast these two approaches. Chombo-Crunch takes advantage of recent computational performance and memory bandwidth improvements resulting from the emergence of exascale computing resources. These combined improvements enable the efficient simulation of reactive transport in fractured media with a high degree of fidelity and the ability to capture the control small-scale processes exert on the overall medium evolution.

42 ENGINEERING↗
NASA NTRS1987

Computer aided design and analysis of gear tooth geometry

A simulation method for gear hobbing and shaping of straight and spiral bevel gears is presented. The method is based upon an enveloping theory for gear tooth profile generation. The procedure is applicable in the computer aided design of standard and nonstandard tooth forms. An inverse procedure for finding a conjugate gear tooth profile is presented for arbitrary cutter geometry. The kinematic relations for the tooth surfaces of straight and spiral bevel gears are proposed. The tooth surface equations for these gears are formulated in a manner suitable for their automated numerical development and solution.

Chang, S. H.↗
NASA NTRS1993

Unit cell geometry of 3-D braided structures

The traditional approach used in modeling of composites reinforced by three-dimensional (3-D) braids is to assume a simple unit cell geometry of a 3-D braided structure with known fiber volume fraction and orientation. In this article, we first examine 3-D braiding methods in the light of braid structures, followed by the development of geometric models for 3-D braids using a unit cell approach. The unit cell geometry of 3-D braids is identified and the relationship of structural parameters such as yarn orientation angle and fiber volume fraction with the key processing parameters established. The limiting geometry has been computed by establishing the point at which yarns jam against each other. Using this factor makes it possible to identify the complete range of allowable geometric arrangements for 3-D braided preforms. This identified unit cell geometry can be translated to mechanical models which relate the geometrical properties of fabric preforms to the mechanical responses of composite systems.

Du, Guang-Wu↗
NASA NTRS1992

Investigation of advancing front method for generating unstructured grid

The advancing front technique is used to generate an unstructured grid about simple aerodynamic geometries. Unstructured grids are generated using VGRID2D and VGRID3D software. Specific problems considered are a NACA 0012 airfoil, a bi-plane consisting of two NACA 0012 airfoil, a four element airfoil in its landing configuration, and an ONERA M6 wing. Inviscid time dependent solutions are computed on these geometries using USM3D and the results are compared with standard test results obtained by other investigators. A grid convergence study is conducted for the NACA 0012 airfoil and compared with a structured grid. A structured grid is generated using GRIDGEN software and inviscid solutions computed using CFL3D flow solver. The results obtained by unstructured grid for NACA 0012 airfoil showed an asymmetric distribution of flow quantities, and a fine distribution of grid was required to remove this asymmetry. On the other hand, the structured grid predicted a very symmetric distribution, but when the total number of points were compared to obtain the same results it was seen that structured grid required more grid points.

Thomas, A. M.↗
DOE OSTI2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1969

Geometry and design point performance of axial flow turbines

Computer program determines the alternative geometries and associated design point performance of axial-flow turbines capable of satisfying specified design requirements. The program solves the flow field within the turbine without making the simplifying assumptions that result in restrictive designs.

Carter, A. F.↗
DOE OSTI2015

Connes distance function on fuzzy sphere and the connection between geometry and statistics

An algorithm to compute Connes spectral distance, adaptable to the Hilbert-Schmidt operatorial formulation of non-commutative quantum mechanics, was developed earlier by introducing the appropriate spectral triple and used to compute infinitesimal distances in the Moyal plane, revealing a deep connection between geometry and statistics. In this paper, using the same algorithm, the Connes spectral distance has been calculated in the Hilbert-Schmidt operatorial formulation for the fuzzy sphere whose spatial coordinates satisfy the su(2) algebra. This has been computed for both the discrete and the Perelemov’s SU(2) coherent state. Here also, we get a connection between geometry and statistics which is shown by computing the infinitesimal distance between mixed states on the quantum Hilbert space of a particular fuzzy sphere, indexed by n ∈ ℤ/2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Breast dosimetry in transverse and longitudinal field MRI-Linac radiotherapy systems

Purpose: In the framework of developing the integration of a MRI-Linac system, configurations of MRI-Linac units were simulated in order to improve the dose distribution in tangential breast radiotherapy using transverse and longitudinal magnetic field geometries of Lorentz force for both medial and lateral tangential fields. Methods: In this work, the GEANT4 Monte Carlo (MC) code was utilized to compare dose distributions in breast radiotherapy for Linac-MR systems in the transverse and longitudinal geometries within humanoid phantoms across a range of magnetic field strengths of 0.5 and 1.5 T. The dose increment due to scattering from the coils was investigated for both geometries as well. Computed tomography images of two patients were used for MC simulations. One patient had intact breast while the other was mastectomized. In the simulations, planning and methods of chest wall irradiation were similar to the actual clinical planning. Results: In a longitudinal geometry, the magnetic field is shown to restrict the lateral spread of secondary electrons to the lung, heart, and contralateral organs, which reduced the mean dose of the ipsilateral lung and heart by means of 17.2% and 6% at 1.5 T, respectively. The transverse configuration exhibits a significant increase in tissue interface effects, which increased dose buildup in the entrance regions of the lateral and medial tangent beams to the planning target volume (PTV) and improved dose homogeneity within the PTV. The improved relative average homogeneity index for two patients to the PTV at magnetic field strength of 1.5 T with respect to no magnetic field case evaluated was 11.79% and 34.45% in the LRBP and TRBP geometries, respectively. In both geometries, the simulations show significant mean dose reductions in the contralateral breast and chest wall skin, respectively, by a mean of 16.6% and 24.9% at 0.5 T and 17.2% and 28.1% at 1.5 T in the transverse geometry, and 10.56% and 14.6% at 0.5 T and 11.3% and 16.3% at 1.5 T in the longitudinal geometry. Considering the scattered photons which reflected from the coils, the average relative dose of each voxel is slightly increased by 0.53% and 0.32% in the LRBP and TRBP geometries, respectively. Conclusions: Orienting the B0 magnetic field parallel to the photon beam axis, LRBP geometry, tends to restrict the radial spread of secondary electrons which resulted in dose reduction to the lung. Dosimetry issues observed in both Linac-MR geometries, such as changes to the lateral dose distribution, significantly exhibited dose reduction in the contralateral organs on a representative breast plan. Further, the results show sharper edge dose volume histogram curves at 1.5 T for both geometries, especially in the LRBP configuration.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1978

Edge geometry of turbomachine blades

Computer program calculates leading- and trailing-edge circle radii, tangency angles on leading- and trailing-edge circles, and stagger angle of turbomachinery blade sections, using only spline points defining blade surfaces.

Schumann, L. F.↗
NASA NTRS1991

A computer code for multiphase all-speed transient flows in complex geometries. MAST version 1.0

The operation of the MAST code, which computes transient solutions to the multiphase flow equations applicable to all-speed flows, is described. Two-phase flows are formulated based on the Eulerian-Lagrange scheme in which the continuous phase is described by the Navier-Stokes equation (or Reynolds equations for turbulent flows). Dispersed phase is formulated by a Lagrangian tracking scheme. The numerical solution algorithms utilized for fluid flows is a newly developed pressure-implicit algorithm based on the operator-splitting technique in generalized nonorthogonal coordinates. This operator split allows separate operation on each of the variable fields to handle pressure-velocity coupling. The obtained pressure correction equation has the hyperbolic nature and is effective for Mach numbers ranging from the incompressible limit to supersonic flow regimes. The present code adopts a nonstaggered grid arrangement; thus, the velocity components and other dependent variables are collocated at the same grid. A sequence of benchmark-quality problems, including incompressible, subsonic, transonic, supersonic, gas-droplet two-phase flows, as well as spray-combustion problems, were performed to demonstrate the robustness and accuracy of the present code.

Chen, C. P.↗
NASA NTRS1997

Solution adaptive Cartesian grid methods for aerodynamic flows with complex geometries

Cartesian methods for computational fluid dynamics are considered to offer an accurate and robust approach for the simulation of aerodynamic flows around geometrically complex bodies. A part of the ongoing research in this domain is reviewed with the aim of providing insight into the fundamental challenges faced by the practitioners of this approach, and a guide to further research. The integration schemes used in Cartesian solvers are similar to those used in other approaches. The emphasis is on the geometric algorithms, surface modeling and boundary conditions required to design a successful Cartesian mesh scheme.

Aftosmis, Michael J.↗
NASA NTRS1986

Viscous flow computations for elliptical two-duct version of the SSME hot gas manifold

The objective of the effort was to numerically simulate viscous subsonic flow in a proposed elliptical two-duct version of the fuel side Hot Gas Manifold (HGM) for the Space Shuttle Main Engine (SSME). The numerical results were to complement both water flow and air flow experiments in the two-duct geometry performed at NASA-MSFC and Rocketdyne. The three-dimensional character of the HGM consists of two essentially different geometries. The first part of the construction is a concentric shell duct structure which channels the gases from a turbine exit into the second part comprised of two cylindrically shaped transfer ducts. The initial concentric shell portion can be further subdivided into a turnaround section and a bowl section. The turnaround duct (TAD) changes the direction of the mean flow by 180 degress from a smaller radius to a larger radius duct which discharges into the bowl. The cylindrical transfer ducts are attached to the bowl on one side thus providing a plane of symmetry midway between the two. Centerline flow distance from the TAD inlet to the transfer duct exit is approximately two feet. Details of the approach used to numerically simulate laminar or turbulent flow in the HGM geometry are presented. Computational results are presented and discussed.

Roger, R. P.↗
DOE OSTI2022

Modeling of Supercritical CO2 Shell-and-Tube Heat Exchangers Under Extreme Conditions: Part II: Heat Exchanger Model

Abstract Heat exchangers play a critical role in supercritical CO2 Brayton cycles by providing necessary waste heat recovery. Supercritical CO2 thermal cycles potentially achieve higher energy density and thermal efficiency operating at elevated temperatures and pressures. Accurate and computationally efficient estimation of heat exchanger performance metrics at these conditions is important for the design and optimization of sCO2 systems and thermal cycles. In this paper (Part II), a computationally efficient and accurate numerical model is developed to predict the performance of shell-and-tube heat exchangers (STHXs). Highly accurate correlations reported in Part I of this study are utilized to improve the accuracy of performance predictions, and the concept of volume averaging is used to abstract the geometry and reduce computation time. The numerical model is validated by comparison with computational fluid dynamics (CFD) simulations and provides high accuracy and significantly lower computation time compared to existing numerical models. A preliminary optimization study is conducted and the advantage of using supercritical CO2 as a working fluid for energy systems is demonstrated.

Engineering↗