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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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NASA NTRS1986

A computer modeling methodology and tool for assessing design concepts for the Space Station Data Management System

A computer modeling tool is being developed to assess candidate designs for the Space Station Data Management System (DMS). The DMS is to be a complex distributed computer system including the processor, storage devices, local area networks, and software that will support all processing functions onboard the Space Station. The modeling tool will allow a candidate design for the DMS, or for other subsystems that use the DMS, to be evaluated in terms of parameters. The tool and its associated modeling methodology are intended for use by DMS and subsystem designers to perform tradeoff analyses between design concepts using varied architectures and technologies.

Jones, W. R.↗

NASA NTRS1996

Analysis of Flowfields over Four-Engine DC-X Rockets

The objective of this study is to validate a computational methodology for the aerodynamic performance of an advanced conical launch vehicle configuration. The computational methodology is based on a three-dimensional, viscous flow, pressure-based computational fluid dynamics formulation. Both wind-tunnel and ascent flight-test data are used for validation. Emphasis is placed on multiple-engine power-on effects. Computational characterization of the base drag in the critical subsonic regime is the focus of the validation effort; until recently, almost no multiple-engine data existed for a conical launch vehicle configuration. Parametric studies using high-order difference schemes are performed for the cold-flow tests, whereas grid studies are conducted for the flight tests. The computed vehicle axial force coefficients, forebody, aftbody, and base surface pressures compare favorably with those of tests. The results demonstrate that with adequate grid density and proper distribution, a high-order difference scheme, finite rate afterburning kinetics to model the plume chemistry, and a suitable turbulence model to describe separated flows, plume/air mixing, and boundary layers, computational fluid dynamics is a tool that can be used to predict the low-speed aerodynamic performance for rocket design and operations.

Wang, Ten-See↗

NASA NTRS2006

Multiphysics Thrust Chamber Modeling for Nuclear Thermal Propulsion

The objective of this effort is to develop an efficient and accurate thermo-fluid computational methodology to predict environments for a solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on an unstructured-grid, pressure-based computational fluid dynamics formulation. A two-pronged approach is employed in this effort: A detailed thermo-fluid analysis on a multi-channel flow element for mid-section corrosion investigation; and a global modeling of the thrust chamber to understand the effect of heat transfer on thrust performance. Preliminary results on both aspects are presented.

Wang, Ten-See↗

DOE OSTI2023

Computational quantum chemistry of metal–organic frameworks

Metal–organic frameworks (MOFs) have premium exceptional properties for a variety of functions, such as gas separation and storage and catalysis. The large variety of possible inorganometallic nodes and organic linkers provide an almost unlimited number of combinations for assembling MOFs, which makes the experimental characterization and examination of all potentially useful combinations practically impossible. Furthermore, experimental studies of MOFs typically fall short in uncovering crucial details regarding their mechanisms of action or the molecular details responsible for their functional properties, such as the nature of adsorbate binding or the structures of transition states. Computational modeling has, therefore, become an efficient and important tool for strategizing the functionalization of MOFs and explicating the mechanisms of their functions. Furthermore, we review the computational methodologies used for computational studies of MOFs, especially Kohn–Sham density functional theory and combined quantum mechanical and molecular mechanical methods for calculating their structural, electronic, and magnetic properties, as well as for understanding the mechanisms of MOFs' applications to magetic devices, thermal conduction, gas adsorption, separation, storage, and sensing, thermal catalysis, photocatalysis, and electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Multiphysics approach to plasma neutron source modelling at the JET tokamak

A novel multiphysics methodology for the computation of realistic plasma neutron sources has been developed. The approach is based on state-of-the-art plasma transport and neutron spectrum calculations, coupled with a Monte Carlo neutron transport code, bridging the gap between plasma physics and neutronics. In the paper two JET neutronics tokamak models are used to show the application of the developed plasma neutron sources and validate them. Diagnostic data for the record JET D discharge 92436 are used as input for the TRANSP code, modelling neutron emission in two external plasma heating scenarios, namely using only neutral beam injection and a combination of the latter and ion cyclotron resonance heating. Neutron spectra, based on plasma transport results, are computed using the DRESS code. The developed PLANET code package is employed to generate plasma neutron source descriptions and couple them with the MCNP code. The effects of using the developed sources in neutron transport calculations on the response of JET neutron diagnostic systems is studied and compared to the results obtained with a generic plasma neutron source. It is shown that, although there are significant differences in the emissivity profiles, spectra shape and anisotropy between the neutron sources, the integral response of the time-resolved ex-vessel neutron detectors is largely insensitive to source changes, with major relative deviations of up to several percent. However it is calculated that, because of the broadening of neutron spectra as a consequence of external plasma heating, larger differences may occur in activation of materials which have threshold reactions located at DD neutron peak energies. The PLANET plasma neutron source computational methodology is demonstrated to be suitable for detailed neutron source effect studies on JET during DT experiments and can be applied to ITER analyses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1993

A Grid-resolved Analysis of Base Flowfield for a Four-Engine Clustered Nozzle Configuration

The objective of this study is to propose a computational methodology that can effectively anchor the base flowfield of a four-engine clustered nozzle configuration. This computational methodology is based on a three-dimensional, viscous flow, pressure-based computational fluid dynamics (CFD) formulation. For efficient CFD calculation, a Prandtl-Meyer solution treatment is applied to the algebraic grid lines for initial plume expansion resolution. As the solution evolves, the computational grid is adapted to the pertinent flow gradients. The CFD model employs an upwind scheme in which second- and fourth-order central differencing schemes with artificial dissipation are used. The computed quantitative base flow properties such as the radial base pressure distributions, model centerline static pressure, Mach number and impact pressure variations, and base pressure characteristic curve agreed reasonably well with those of the measurement.

Wang, Ten-See↗

NASA NTRS2004

Transient Two-Dimensional Analysis of Side Load in Liquid Rocket Engine Nozzles

Two-dimensional planar and axisymmetric numerical investigations on the nozzle start-up side load physics were performed. The objective of this study is to develop a computational methodology to identify nozzle side load physics using simplified two-dimensional geometries, in order to come up with a computational strategy to eventually predict the three-dimensional side loads. The computational methodology is based on a multidimensional, finite-volume, viscous, chemically reacting, unstructured-grid, and pressure-based computational fluid dynamics formulation, and a transient inlet condition based on an engine system modeling. The side load physics captured in the low aspect-ratio, two-dimensional planar nozzle include the Coanda effect, afterburning wave, and the associated lip free-shock oscillation. Results of parametric studies indicate that equivalence ratio, combustion and ramp rate affect the side load physics. The side load physics inferred in the high aspect-ratio, axisymmetric nozzle study include the afterburning wave; transition from free-shock to restricted-shock separation, reverting back to free-shock separation, and transforming to restricted-shock separation again; and lip restricted-shock oscillation. The Mach disk loci and wall pressure history studies reconfirm that combustion and the associated thermodynamic properties affect the formation and duration of the asymmetric flow.

Wang, Ten-See↗

NASA NTRS2006

Multiphysics Thermal-Fluid Design Analysis of a Non-Nuclear Tester for Hot-Hydrogen Materials and Component Development

The objective of this effort is to perform design analyses for a non-nuclear hot-hydrogen materials tester, as a first step towards developing efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber design and analysis. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, thermally radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective, and thermal radiative heat transfers. The goals of the design analyses are to maintain maximum hot-hydrogen jet impingement energy and to minimize chamber wall heating. The results of analyses on three test fixture configurations and the rationale for final selection are presented. The interrogation of physics revealed that reactions of hydrogen dissociation and recombination are highly correlated with local temperature and are necessary for accurate prediction of the hot-hydrogen jet temperature.

Wang, Ten-See↗

NASA NTRS2006

Multiphysics Thermal-Fluid Analysis of a Non-Nuclear Tester for Hot-Hydrogen Materials Development

The objective of this effort is to analyze the thermal field of a non-nuclear tester, as a first step towards developing efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber design and analysis. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective, radiative and conjugate heat transfers.

Wang, Ten-See↗

DOE OSTI2022

Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO 3

Computational methodology is proposed to simulate time dependent temperature variations via thermostat approach. Here, the methodology is applied to study pyroelectricity under nonequilibrium conditions in prototypical ferroelectric PbTiO 3 . It is found that at room temperature the nonequilibrium effects in pyroelectricity begin manifesting above 1.0 THz and originate from the overlap with the intrinsic soft mode frequency. Therefore, the proposed computational methodology can be used to predict equilibrium pyroelectric response by choosing a frequency of temperature variation below the intrinsic polar mode frequencies for the material. Probing the dynamics of ferroelectric phase transition with the proposed methodology revealed that it takes about a nanosecond for the computational supercell to undergo phase transition. It is concluded that computational techniques capable of simulating picoseconds can be used to compute pyroelectric response from nonequilibrium dynamical approach while those that can reach nanoseconds are suitable for simulating phase transitions in ferroelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2010

Transient Three-Dimensional Side Load Analysis of Out-of-Round Film Cooled Nozzles

The objective of this study is to investigate the effect of nozzle out-of-roundness on the transient startup side loads at a high altitude, with an anchored computational methodology. The out-of-roundness could be the result of asymmetric loads induced by hardware attached to the nozzle, asymmetric internal stresses induced by previous tests, and deformation, such as creep, from previous tests. The rocket engine studied encompasses a regeneratively cooled thrust chamber and a film cooled nozzle extension with film coolant distributed from a turbine exhaust manifold. The computational methodology is based on an unstructured-grid, pressure-based computational fluid dynamics formulation, and a transient inlet history based on an engine system simulation. Transient startup computations were performed with the out-of-roundness achieved by four different degrees of ovalization: one perfectly round, one slightly out-of-round, one more out-of-round, and one significantly out-of-round. The results show that the separation-line-jump is the peak side load physics for the round, slightly our-of-round, and more out-of-round cases, and the peak side load increases as the degree of out-of-roundness increases. For the significantly out-of-round nozzle, however, the peak side load reduces to comparable to that of the round nozzle and the separation line jump is not the peak side load physics. The counter-intuitive result of the significantly out-of-round case is found to be related to a side force reduction mechanism that splits the effect of the separation-line-jump into two parts, not only in the circumferential direction and most importantly in time.

Wang, Ten-See↗

DOE OSTI2020

A methodology to compute the critical current limit in Nb3Sn magnets

Numerous experiments have shown that the loads applied to Nb3Sn strands and cables can reduce their critical current. Experiments, performed on uniaxially loaded strands, allowed to define clear laws to describe the evolution of the critical surface as a function of the applied current, field, temperature and strain. It is, however, still unclear how these laws can be applied to superconducting magnets. The present paper proposes a methodology to estimate the critical current and temperature margin reduction on superconducting magnets due to stress on the superconducting material. The methodology is tested on the MQXF magnets, a quadrupole developed for the High Luminosity LHC project, and successfully validated by comparing computed strain with data from strain gauge measurements. Overall, results suggested that, because of the stresses arising in winding during assembly, cool-down and powering, the current limit of the magnet is lower than the expected short sample limit, and that the most critical region does not coincide with the peak field location.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2007

Development of an Efficient CFD Model for Nuclear Thermal Thrust Chamber Assembly Design

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed thermo-fluid environments and global characteristics of the internal ballistics for a hypothetical solid-core nuclear thermal thrust chamber assembly (NTTCA). Several numerical and multi-physics thermo-fluid models, such as real fluid, chemically reacting, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver as the underlying computational methodology. The numerical simulations of detailed thermo-fluid environment of a single flow element provide a mechanism to estimate the thermal stress and possible occurrence of the mid-section corrosion of the solid core. In addition, the numerical results of the detailed simulation were employed to fine tune the porosity model mimic the pressure drop and thermal load of the coolant flow through a single flow element. The use of the tuned porosity model enables an efficient simulation of the entire NTTCA system, and evaluating its performance during the design cycle.

Cheng, Gary↗

DOE OSTI2017

Rod Internal Pressure Distribution and Uncertainty Analysis Using FRAPCON

The discharge rod internal pressure (RIP) and cladding hoop stress (CHS) distributions are quantified for Watts Bar Nuclear Unit 1 (WBN1) fuel rods by modeling core cycle design data, operation data, and as-built fuel enrichments and densities of each fuel rod in FRAPCON-3.5. A methodology is developed that tracks intercycle assembly movements and assembly batch fabrication information to build individual FRAPCON inputs for each evaluated WBN1 fuel rod. An alternate model for the amount of helium released from the zirconium diboride (ZrB 2 ) integral fuel burnable absorber (IFBA) layer is derived and applied to FRAPCON output data to quantify the RIP and CHS for these types of fuel rods. SCALE/Polaris is used to quantify fuel rod–specific spectral quantities and the amount of gaseous fission products produced in the fuel for use in FRAPCON inputs. Fuel rods with ZrB 2 IFBA layers (i.e., IFBA rods) are determined to have RIP predictions that are elevated when compared to fuel rods without IFBA layers (i.e., standard rods) despite the fact that IFBA rods often have reduced fill pressures and annular fuel pellets. The primary contributor to elevated RIP predictions at burnups less than and greater than 30 GWd/tonne U is determined to be the total fuel rod void volume and the amount of released fission gas in the fuel rod, respectively. Cumulative distribution functions (CDFs) are prepared from the distribution of RIP and CHS predictions for all standard and IFBA rods. The provided CDFs allow for the determination of the portion of WBN1 fuel rods that exceeds a specified RIP or CHS limit. Results are separated into IFBA and standard rods so that the two groups may be analyzed individually. FRAPCON results are provided in sufficient detail to enable the recalculation of the RIP while considering any desired plenum gas temperature, total void volume, or total amount of gas present in the void volume. A method to predict the CHS from a determined or assumed RIP is also proposed that is based on the approximately linear relationship between the CHS and the RIP. Finally, improvements to the computational methodology of FRAPCON are proposed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Uncovering a membrane-distal conformation of KRAS available to recruit RAF to the plasma membrane

The small GTPase KRAS is localized at the plasma membrane where it functions as a molecular switch, coupling extracellular growth factor stimulation to intracellular signaling networks. In this process, KRAS recruits effectors, such as RAF kinase, to the plasma membrane where they are activated by a series of complex molecular steps. Defining the membrane-bound state of KRAS is fundamental to understanding the activation of RAF kinase and in evaluating novel therapeutic opportunities for the inhibition of oncogenic KRAS-mediated signaling. We combined multiple biophysical measurements and computational methodologies to generate a consensus model for authentically processed, membrane-anchored KRAS. In contrast to the two membrane-proximal conformations previously reported, we identify a third significantly populated state using a combination of neutron reflectivity, fast photochemical oxidation of proteins (FPOP), and NMR. In this highly populated state, which we refer to as “membrane-distal” and estimate to comprise ~90% of the ensemble, the G-domain does not directly contact the membrane but is tethered via its C-terminal hypervariable region and carboxymethylated farnesyl moiety, as shown by FPOP. Subsequent interaction of the RAF1 RAS binding domain with KRAS does not significantly change G-domain configurations on the membrane but affects their relative populations. Overall, our results are consistent with a directional fly-casting mechanism for KRAS, in which the membrane-distal state of the G-domain can effectively recruit RAF kinase from the cytoplasm for activation at the membrane.

KRAS↗

DOE OSTI2025

Experimental confirmation of first-principles thermal conductivity in Zirconium-doped ThO 2

The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear reactors. Here, this study examines the thermal conductivity of a zirconium-doped ThO 2 crystal, synthesized via the hydrothermal method using a spatial domain thermoreflectance technique. Zirconium is one of the soluble fission products in oxide fuels that can effectively scatter heat-carrying phonons in the crystalline lattice of fuel. Thus, thermal property measurements of zirconium-doped ThO 2 single crystals provide insights into the effects of substitutional zirconium doping, isolated from extrinsic factors such as grain boundary scattering. The experimental results are compared with first-principles calculations of the lattice thermal conductivity of ThO 2 , employing an iterative solution of the Peierls-Boltzmann transport equation. Additionally, the non-perturbative Green's function methodology is utilized to compute phonon-point defect scattering rates, accounting for local distortions around point defects, including mass difference changes, interatomic force constants, and structural relaxation. The congruence between the predicted results from first-principles calculations and the measured temperature-dependent thermal conductivity validates the computational methodology. Furthermore, the methodologies employed in this study enable systematic investigations of thermal conductivity reduction by fission products, potentially leading to the development of more accurate fuel performance codes.

36 - MATERIALS SCIENCE↗

NASA NTRS1991

Application of computational aeroacoustic methodologies to advanced propeller configurations - A review

Current research in the area of advanced propeller configurations for performance and acoustics are briefly reviewed. Particular attention is given to the techniques of Lock and Theodorsen modified for use in the design of counterrotating propeller configurations; a numerical method known as SSTAGE, which is a Euler solver for the unducted fan concept; the NASPROP-E numerical analysis also based on a Euler solver and used to study the near acoustic fields for the SR series propfan configurations; and a counterrotating propeller test rig designed to obtain an experimental performance/acoustic data base for various propeller configurations.

Korkan, Kenneth D.↗

NASA NTRS1992

A methodology for computing uncertainty bounds of multivariable systems based on sector stability theory concepts

The application of a sector-based stability theory approach to the formulation of useful uncertainty descriptions for linear, time-invariant, multivariable systems is explored. A review of basic sector properties and sector-based approach are presented first. The sector-based approach is then applied to several general forms of parameter uncertainty to investigate its advantages and limitations. The results indicate that the sector uncertainty bound can be used effectively to evaluate the impact of parameter uncertainties on the frequency response of the design model. Inherent conservatism is a potential limitation of the sector-based approach, especially for highly dependent uncertain parameters. In addition, the representation of the system dynamics can affect the amount of conservatism reflected in the sector bound. Careful application of the model can help to reduce this conservatism, however, and the solution approach has some degrees of freedom that may be further exploited to reduce the conservatism.

Waszak, Martin R.↗