SEARCH · Engineering Papers

Results for “Computational geometry”

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.

SourceResearch connectionFrom yearThrough year

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

At least 1,063 records · Page 59

All sources NASA NTRS DOE OSTI

DOE OSTI2014

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

3D neutronic/thermal-hydraulic coupled analysis of MYRRHA

The current tendency in multiphysics calculations applied to reactor physics is the use of already validated computer codes, coupled by means of an iterative approach. In this paper such an approach is explained concerning neutronics and thermal-hydraulics coupled analysis with MCNPX and COBRA-IV codes using a driver program and file exchange between codes. MCNPX provides the neutronic analysis of heterogeneous nuclear systems, both in critical and subcritical states, while COBRA-IV is a subchannel code that can be used for rod bundles or core thermal-hydraulics analysis. In our model, the MCNP temperature dependence of nuclear data is handled via pseudo-material approach, mixing pre-generated cross section data set to obtain the material with the desired cross section temperature. On the other hand, COBRA-IV has been updated to allow for the simulation of liquid metal cooled reactors. The coupled computational tool can be applied to any geometry and coolant, as it is the case of single fuel assembly, at pin-by-pin level, or full core simulation with the average pin of each fuel-assembly. The coupling tool has been applied to the critical core layout of the SCK-CEN MYRRHA concept, an experimental LBE cooled fast reactor presently in engineering design stage. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Visualization techniques for the gyrokinetic tokamak simulation code

Gyrokinetic simulations of plasma microturbulence in tokamaks are challenging to visualize because the compute grid follows the magnetic field lines that spiral around the torus. We have overcome this challenge by developing three new approaches that improve visualization of gyrokinetics. Our techniques work directly with the topology of magnetic flux surfaces where the simulation stores variables in concentric rings on poloidal planes (vertical cross sections of the torus). Our visualization preview step triangulates each consecutive pair of rings to display the data on a poloidal plane. The second visualization technique follows spiral field lines around the torus and constructs polygons to visualize a flux surface. Third, the poloidal triangles are connected between planes to form prisms that compose a 3-D model of the entire torus. The visualization workflow produces detailed geometry that matches the high resolution, irregular compute grid for every time step. The surface and solid models are displayed in scientific visualization programs to effectively explore and communicate the results, including fluctuation of electron density, ion temperature, and electrostatic potential. Highly detailed renderings verify plasma behavior along magnetic field lines over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

Reduction of discretization error for ray tracing of MOC through a correction on collision probabilities

A new correction model for ray tracing of the method of characteristics is proposed in order to reduce discretization error. As the ray tracing parameters such as azimuthal angle division, polar angle division and ray separation are considered in this study. In the method of characteristics, region average scalar fluxes can be implicitly expressed by collision probabilities, although these collision probabilities are not directly treated in the ordinary calculation scheme. From this viewpoint, difference between a coarse ray tracing condition and a detailed one can be interpreted as the difference in the estimation of collision probabilities. In other words, the discretization error for ray tracing can be recognized as a consequence of inaccurate collision probabilities caused by coarse ray tracing. This discussion suggests that accurate region average scalar flux can be obtained through an appropriate correction on collision probabilities. In this paper, a correction model on collision probabilities is theoretically derived based on the neutron balance equation, and its validity is confirmed through typical single assembly calculations. The effectiveness of the present correction method is also discussed in this paper. It is confirmed that discretization error for ray tracing can be significantly reduced by the present correction method in a multi-assembly calculation, though the correction factor is estimated in single assembly geometry. (authors)

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2000

A Novel Method for Reducing Rotor Blade-Vortex Interaction

One of the major hindrances to expansion of the rotorcraft market is the high-amplitude noise they produce, especially during low-speed descent, where blade-vortex interactions frequently occur. In an attempt to reduce the noise levels caused by blade-vortex interactions, the flip-tip rotor blade concept was devised. The flip-tip rotor increases the miss distance between the shed vortices and the rotor blades, reducing BVI noise. The distance is increased by rotating an outboard portion of the rotor tip either up or down depending on the flight condition. The proposed plan for the grant consisted of a computational simulation of the rotor aerodynamics and its wake geometry to determine the effectiveness of the concept, coupled with a series of wind tunnel experiments exploring the value of the device and validating the computer model. The computational model did in fact show that the miss distance could be increased, giving a measure of the effectiveness of the flip-tip rotor. However, the wind experiments were not able to be conducted. Increased outside demand for the 7'x lO' wind tunnel at NASA Ames and low priority at Ames for this project forced numerous postponements of the tests, eventually pushing the tests beyond the life of the grant. A design for the rotor blades to be tested in the wind tunnel was completed and an analysis of the strength of the model blades based on predicted loads, including dynamic forces, was done.

Glinka, A. T.↗

DOE OSTI2025

Modeling Electrodeposition in 3D Porous Architectures for Solid-State Li-Metal Batteries

Li-metal storage in three-dimensional (3D) electrodes is considered a potential dendrite-mitigation strategy. The large surface area and high porosity of these electrodes result in reduced local Li-plating current densities. The porous topology provides a scaffold for Li-deposition and stripping, maintaining both mechanical integrity and Li accessibility. The goal of this study is to understand how characteristics, such as geometry and material properties, affect the current distribution and deposition pattern. To this end, we developed a computational method to track material growth driven by electrodeposition within a complex geometry. This method ensures that the finite-element discretization remains conforming to the moving boundary while preserving an adequate mesh quality, and thus maintains solution accuracy. Using this new computational tool, we analyze the conditions under which porous anode architectures effectively expand the surface area of the charge-transfer interface, and self-regulate current density and dendrite growth.

3D electrode architectures↗

NASA NTRS1992

Integrated geometry and grid generation system for complex configurations

A grid generation system was developed that enables grid generation for complex configurations. The system called ICEM/CFD is described and its role in computational fluid dynamics (CFD) applications is presented. The capabilities of the system include full computer aided design (CAD), grid generation on the actual CAD geometry definition using robust surface projection algorithms, interfacing easily with known CAD packages through common file formats for geometry transfer, grid quality evaluation of the volume grid, coupling boundary condition set-up for block faces with grid topology generation, multi-block grid generation with or without point continuity and block to block interface requirement, and generating grid files directly compatible with known flow solvers. The interactive and integrated approach to the problem of computational grid generation not only substantially reduces manpower time but also increases the flexibility of later grid modifications and enhancements which is required in an environment where CFD is integrated into a product design cycle.

Akdag, Vedat↗

DOE OSTI2023

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1993

The 3-D numerical study of airflow in the compressor/combustor prediffuser and dump diffuser of an industrial gas turbine

This paper describes the 3D computations of a flow field in the compressor/combustor diffusers of an industrial gas turbine. The geometry considered includes components such as the combustor support strut, the transition piece and the impingement sleeve with discrete cooling air holes on its surface. Because the geometry was complex and 3D, the airflow path was divided into two computational domains sharing an interface region. The body-fitted grid was generated independently in each of the two domains. The governing equations for incompressible Navier-Stokes equations were solved using the finite volume approach. The results show that the flow in the prediffuser is strongly coupled with the flow in the dump diffuser and vice versa. The computations also revealed that the flow in the dump diffuser is highly nonuniform.

Agrawal, Ajay K.↗

NASA NTRS2016

Computational Investigation of a Boundary-Layer Ingestion Propulsion System for the Common Research Model

This thesis will examine potential propulsive and aerodynamic benefits of integrating a boundary-layer ingestion (BLI) propulsion system with a typical commercial aircraft using the Common Research Model geometry and the NASA Tetrahedral Unstructured Software System (TetrUSS). The Numerical Propulsion System Simulation (NPSS) environment will be used to generate engine conditions for CFD analysis. Improvements to the BLI geometry will be made using the Constrained Direct Iterative Surface Curvature (CDISC) design method. Previous studies have shown reductions of up to 25% in terms of propulsive power required for cruise for other axisymmetric geometries using the BLI concept. An analysis of engine power requirements, drag, and lift coefficients using the baseline and BLI geometries coupled with the NPSS model are shown. Potential benefits of the BLI system relating to cruise propulsive power are quantified using a power balance method and a comparison to the baseline case is made. Iterations of the BLI geometric design are shown and any improvements between subsequent BLI designs presented. Simulations are conducted for a cruise flight condition of Mach 0.85 at an altitude of 38,500 feet and an angle of attack of 2deg for all geometries. A comparison between available wind tunnel data, previous computational results, and the original CRM model is presented for model verification purposes along with full results for BLI power savings. Results indicate a 14.3% reduction in engine power requirements at cruise for the BLI configuration over the baseline geometry. Minor shaping of the aft portion of the fuselage using CDISC has been shown to increase the benefit from boundary-layer ingestion further, resulting in a 15.6% reduction in power requirements for cruise as well as a drag reduction of eighteen counts over the baseline geometry.

Blumenthal, Brennan↗

DOE OSTI2025

Laser powder bed fusion parameter estimation with k-NN

Abstract Laser powder bed fusion (L-PBF) is a technique within additive manufacturing that uses a high power density laser to build parts from fused powdered metal alloy. This technology is well equipped to produce complex parts with otherwise impossible features, such as hidden voids or lattice structures. Alongside capability, reliability and quality are key characteristics considered when choosing a manufacturing method, and these are gaining attention as this method becomes more prevalent in industry. One main indicator of a stable L-PBF process is consistent melt pool geometry, and the properties of which are likely to determine the quality of the part produced. As computing power and sensing technologies become more advanced, this melt pool geometry could be studied in real time. This work addresses the challenge by leveraging a k-nearest neighbor (k-NN) model to identify key features within melt pool imagery and predict the energy density. The k-NN model was trained on data provided by the National Institute of Standards and Technology (NIST). Data preprocessing was performed on the images to extract features that were used in the k-NN model. This approach was used to accurately infer the energy density of unseen layers within the same part. The algorithm was subsequently tested with unique scan strategies and found to reasonably estimate the energy density of different parts. A fivefold cross validation found the algorithm to be consistently predicting the class of 91.4% of the in situ melt pool images.

Jung, Patrick (ORCID:0000000267890859)↗

DOE OSTI2026

Novel approach to general curvilinear coordinates for plasma fluid applications

In general geometry, plasma fluid equations include nonlinear geometric sources associated with fictitious forces, which pose significant challenges to computer simulations. We reformulate the plasma fluid hierarchy to rigorously preserve geometry and conservation properties critical to numerical simulations, while concealing the geometric sources. In their discrete form, the reformulated models conserve mass, angular momentum, and energy naturally, by simple analogy with the continuum equations. These conservation properties have minimal requirements in discrete space, namely, the anti-symmetry of the first derivative and the orthogonality of the scalar and cross products. By decoupling magnetic geometry, coordinate systems, and numerical discretization, this enables maximum flexibility while preserving physics fidelity. As a testbed, we apply the novel representation to the resistive magnetohydrodynamic system, which involves a complete set of curvilinear operations. We verify the correctness of the approach using steady state liquid metal flows and the classic Orszag–Tang vortex.

Halpern, Federico D. [General Atomics, San Diego, ↗

NASA NTRS2008

Designing a Composable Geometric Toolkit for Versatility in Applications to Simulation Development

Conceived and implemented through the development of probabilistic risk assessment simulations for Project Constellation, the Geometric Toolkit allows users to create, analyze, and visualize relationships between geometric shapes in three-space using the MATLAB computing environment. The key output of the toolkit is an analysis of how emanations from one "source" geometry (e.g., a leak in a pipe) will affect another "target" geometry (e.g., another heat-sensitive component). It can import computer-aided design (CAD) depictions of a system to be analyzed, allowing the user to reliably and easily represent components within the design and determine the relationships between them, ultimately supporting more technical or physics-based simulations that use the toolkit. We opted to develop a variety of modular, interconnecting software tools to extend the scope of the toolkit, providing the capability to support a range of applications. This concept of simulation composability allows specially-developed tools to be reused by assembling them in various combinations. As a result, the concepts described here and implemented in this toolkit have a wide range of applications outside the domain of risk assessment. To that end, the Geometric Toolkit has been evaluated for use in other unrelated applications due to the advantages provided by its underlying design.

Reed, Gregory S.↗

DOE OSTI2020

Multi-Size Proppant Pumping Schedule of Hydraulic Fracturing: Application to a MP-PIC Model of Unconventional Reservoir for Enhanced Gas Production

Slickwater hydraulic fracturing is becoming a prevalent approach to economically recovering shale hydrocarbon. It is very important to understand the proppant’s transport behavior during slickwater hydraulic fracturing treatment for effective creation of a desired propped fracture geometry. The currently available models are either oversimplified or have been performed at limited length scales to avoid high computational requirements. Another limitation is that the currently available hydraulic fracturing simulators are developed using only single-sized proppant particles. Motivated by this, in this work, a computationally efficient, three-dimensional, multiphase particle-in-cell (MP-PIC) model was employed to simulate the multi-size proppant transport in a field-scale geometry using the Eulerian–Lagrangian framework. Instead of tracking each particle, groups of particles (called parcels) are tracked, which allows one to simulate the proppant transport in field-scale geometries at an affordable computational cost. Then, we found from our sensitivity study that pumping schedules significantly affect propped fracture surface area and average fracture conductivity, thereby influencing shale gas production. Motivated by these results, we propose an optimization framework using the MP-PIC model to design the multi-size proppant pumping schedule that maximizes shale gas production from unconventional reservoirs for given fracturing resources.

42 ENGINEERING↗

NASA NTRS1984

Surface grid generation for wing-fuselage bodies

In the application of finite-difference methods to obtain numerical solutions of viscous compressible fluid flow about wing-fuselage bodies, it is advantageous to transform the governing equations to an idealized boundary-fitted coordinate system. The advantages are reduced computational complexity and added accuracy in the application of boundary conditions. The solution process requires that a grid be superimposed on the physical solution domain which corresponds to a uniform grid on a rectangular computational domain (uniform rectangular parallel-epiped). Grid generation is the determination of a one to one relationship between grid points in the physical domain and grid points in the computational domain. A technique for computing wing-fuselage surface grids using the Harris geometry and software for smooth-surface representation is described. Grid spacing control concepts which govern the relationship between the wing-fuselage surface and the computational grid are also presented.

Smith, R. E.↗

DOE OSTI2015

Impact of the differential fluence distribution of brachytherapy sources on the spectroscopic dose-rate constant

Purpose: To investigate why dose-rate constants for {sup 125}I and {sup 103}Pd seeds computed using the spectroscopic technique, Λ{sub spec}, differ from those computed with standard Monte Carlo (MC) techniques. A potential cause of these discrepancies is the spectroscopic technique’s use of approximations of the true fluence distribution leaving the source, φ{sub full}. In particular, the fluence distribution used in the spectroscopic technique, φ{sub spec}, approximates the spatial, angular, and energy distributions of φ{sub full}. This work quantified the extent to which each of these approximations affects the accuracy of Λ{sub spec}. Additionally, this study investigated how the simplified water-only model used in the spectroscopic technique impacts the accuracy of Λ{sub spec}. Methods: Dose-rate constants as described in the AAPM TG-43U1 report, Λ{sub full}, were computed with MC simulations using the full source geometry for each of 14 different {sup 125}I and 6 different {sup 103}Pd source models. In addition, the spectrum emitted along the perpendicular bisector of each source was simulated in vacuum using the full source model and used to compute Λ{sub spec}. Λ{sub spec} was compared to Λ{sub full} to verify the discrepancy reported by Rodriguez and Rogers. Using MC simulations, a phase space of the fluence leaving the encapsulation of each full source model was created. The spatial and angular distributions of φ{sub full} were extracted from the phase spaces and were qualitatively compared to those used by φ{sub spec}. Additionally, each phase space was modified to reflect one of the approximated distributions (spatial, angular, or energy) used by φ{sub spec}. The dose-rate constant resulting from using approximated distribution i, Λ{sub approx,i}, was computed using the modified phase space and compared to Λ{sub full}. For each source, this process was repeated for each approximation in order to determine which approximations used in the spectroscopic technique affect the accuracy of Λ{sub spec}. Results: For all sources studied, the angular and spatial distributions of φ{sub full} were more complex than the distributions used in φ{sub spec}. Differences between Λ{sub spec} and Λ{sub full} ranged from −0.6% to +6.4%, confirming the discrepancies found by Rodriguez and Rogers. The largest contribution to the discrepancy was the assumption of isotropic emission in φ{sub spec}, which caused differences in Λ of up to +5.3% relative to Λ{sub full}. Use of the approximated spatial and energy distributions caused smaller average discrepancies in Λ of −0.4% and +0.1%, respectively. The water-only model introduced an average discrepancy in Λ of −0.4%. Conclusions: The approximations used in φ{sub spec} caused discrepancies between Λ{sub approx,i} and Λ{sub full} of up to 7.8%. With the exception of the energy distribution, the approximations used in φ{sub spec} contributed to this discrepancy for all source models studied. To improve the accuracy of Λ{sub spec}, the spatial and angular distributions of φ{sub full} could be measured, with the measurements replacing the approximated distributions. The methodology used in this work could be used to determine the resolution that such measurements would require by computing the dose-rate constants from phase spaces modified to reflect φ{sub full} binned at different spatial and angular resolutions.

07 ISOTOPE AND RADIATION SOURCES↗

NASA NTRS2016

Computational Investigation of a Boundary-Layer Ingesting Propulsion System for the Common Research Model

The present paper examines potential propulsive and aerodynamic benefits of integrating a Boundary-Layer Ingestion (BLI) propulsion system into a typical commercial aircraft using the Common Research Model (CRM) geometry and the NASA Tetrahedral Unstructured Software System (TetrUSS). The Numerical Propulsion System Simulation (NPSS) environment is used to generate engine conditions for CFD analysis. Improvements to the BLI geometry are made using the Constrained Direct Iterative Surface Curvature (CDISC) design method. Previous studies have shown reductions of up to 25% in terms of propulsive power required for cruise for other axisymmetric geometries using the BLI concept. An analysis of engine power requirements, drag, and lift coefficients using the baseline and BLI geometries coupled with the NPSS model are shown. Potential benefits of the BLI system relating to cruise propulsive power are quantified using a power balance method, and a comparison to the baseline case is made. Iterations of the BLI geometric design are shown and any improvements between subsequent BLI designs presented. Simulations are conducted for a cruise flight condition of Mach 0.85 at an altitude of 38,500 feet and an angle of attack of 2 deg for all geometries. A comparison between available wind tunnel data, previous computational results, and the original CRM model is presented for model verification purposes along with full results for BLI power savings. Results indicate a 14.4% reduction in engine power requirements at cruise for the BLI configuration over the baseline geometry. Minor shaping of the aft portion of the fuselage using CDISC has been shown to increase the benefit from Boundary-Layer Ingestion further, resulting in a 15.6% reduction in power requirements for cruise as well as a drag reduction of eighteen counts over the baseline geometry.

Blumenthal, Brennan T.↗

NASA NTRS2006

Design Enhancements of the Two-Dimensional, Dual Throat Fluidic Thrust Vectoring Nozzle Concept

A Dual Throat Nozzle fluidic thrust vectoring technique that achieves higher thrust-vectoring efficiencies than other fluidic techniques, without sacrificing thrust efficiency has been developed at NASA Langley Research Center. The nozzle concept was designed with the aid of the structured-grid, Reynolds-averaged Navier-Stokes computational fluidic dynamics code PAB3D. This new concept combines the thrust efficiency of sonic-plane skewing with increased thrust-vectoring efficiencies obtained by maximizing pressure differentials in a separated cavity located downstream of the nozzle throat. By injecting secondary flow asymmetrically at the upstream minimum area, a new aerodynamic minimum area is formed downstream of the geometric minimum and the sonic line is skewed, thus vectoring the exhaust flow. The nozzle was tested in the NASA Langley Research Center Jet Exit Test Facility. Internal nozzle performance characteristics were defined for nozzle pressure ratios up to 10, with a range of secondary injection flow rates up to 10 percent of the primary flow rate. Most of the data included in this paper shows the effect of secondary injection rate at a nozzle pressure ratio of 4. The effects of modifying cavity divergence angle, convergence angle and cavity shape on internal nozzle performance were investigated, as were effects of injection geometry, hole or slot. In agreement with computationally predicted data, experimental data verified that decreasing cavity divergence angle had a negative impact and increasing cavity convergence angle had a positive impact on thrust vector angle and thrust efficiency. A curved cavity apex provided improved thrust ratios at some injection rates. However, overall nozzle performance suffered with no secondary injection. Injection holes were more efficient than the injection slot over the range of injection rates, but the slot generated larger thrust vector angles for injection rates less than 4 percent of the primary flow rate.

Flamm, Jeffrey D.↗