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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Progress in Developing a New Field-theoretical Crossover Equation-of-State

A new field-theoretical crossover equation-of-state model is being developed. This model of a liquid-gas critical point provides a bridge between the asymptotic equation-of-state behavior close to the transition, obtained by the Guida and Zinn-Justin parametric model [J. Phys. A: Math. Gen. 31, 8103 (1998)], and the expected mean field behavior farther away. The crossover is based on the beta function for the renormalized fourth-order coupling constant and incorporates the correct crossover exponents and critical amplitude ratios in both regimes. A crossover model is now being developed that is consistent with predictions along the critical isochore and along the coexistence curve of the minimal subtraction renormalization approach developed by Dohm and co-workers and recently applied to the O(1) universality class [Phys. Rev. E, 67, 021106 (2003)]. Experimental measurements of the heat capacity at constant volume, isothermal susceptibility, and coexistence curve near the He-3 critical point are being compared to the predictions of this model. The results of these comparisons will be presented.

Rudnick, Joseph↗
NASA NTRS2009

Laura Users Manual: 5.1-41601

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintainability by eliminating the requirement for problem-dependent re-compilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multiphysics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the FUN3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU-standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

Mazaheri, Alireza↗
NASA NTRS2009

LAURA Users Manual: 5.2-43231

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintainability by eliminating the requirement for problem-dependent re-compilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multiphysics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the FUN3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU-standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

Mazaheri, Alireza↗
NASA NTRS2013

Automated Loads Analysis System (ATLAS)

ATLAS is a generalized solution that can be used for launch vehicles. ATLAS is used to produce modal transient analysis and quasi-static analysis results (i.e., accelerations, displacements, and forces) for the payload math models on a specific Shuttle Transport System (STS) flight using the shuttle math model and associated forcing functions. This innovation solves the problem of coupling of payload math models into a shuttle math model. It performs a transient loads analysis simulating liftoff, landing, and all flight events between liftoff and landing. ATLAS utilizes efficient and numerically stable algorithms available in MSC/NASTRAN.

Gardner, Stephen↗
NASA NTRS2016

Use of the NLP10x10 Sequential Quadratic Programming Algorithm To Solve Rotorcraft Hub Loads Minimisation Problems

Previous research and experimentation on the use of a non-linear programming constrained optimisation technique to define an optimal control vector for rotorcraft applications indicated that use of this methodology was feasible and desirable in many cases. In particular, use of non-linear programming methods that solve a sequence of related quadratic-programming sub-problems were used successfully to solve these problems. Accordingly, a licence for one of the latest versions of Professor Klaus Schittkowskis very successful Sequential Quadratic Programming NLPQLP software was obtained and used to experiment with and analyse typical optimisation problems of the type encountered in various rotorcraft wind tunnel and flight tests. This research resulted in the development of the general NLPQLP Computation System that could be used to solve problems of the type encountered in various rotorcraft applications where there is a linear dependence of the measurement vector on the control vector, and where equality andor inequality constraints might be imposed. This development was accomplished on a mainframe computer not part of actual wind tunnel andor flight-test experiment, but in a format which was transferable to wind tunnel lap-top computers. Emphasis was directed toward obtaining efficiency, robustness and speed in computation.The System was developed in support of the five-bladed SMART Rotor Active Flap Rotor Hub Loads analytical minimisation research. The design and development of the Computation System was tailored to address the particular requirements of the problem to minimise a performance metric function of measured hub load harmonic angular couple components by optimising the control vector harmonic flap angular couple components subject to constraints on the amplitudes of these control vector harmonic flap angular couple components. In addition, to facilitate real time wind tunnel experimentation, the ability to rapidly selectchange the particular hub load harmonic angular couple components andor the particular control vector harmonic angular couple components to be considered in the optimisation procedure was provided in the System. This capability allows the singling out of particular hub load frequencies andor particular flap angle frequencies to be analysed during testing operations. The System was used very successfully for the SMART Active Flap Rotor Hub minimisation problems considered in the study, the results of which were presented at the American Helicopter Society Fifth Decennial Aeromechanics Specialist Conference in January 2014. Excellent agreement between cases initiated with best guess starting estimates for the control vector elements and cases initiated with zero control vector starting element estimates resulted, indicating the robustness of the NLP10x10 algorithm.

Rotorcraft Hub Loads↗
NASA NTRS2018

Impedance Eduction in a Duct Using the Linearized Euler Equations

An impedance eduction technique that is based upon a numerical solution to the linearized Euler equations coupled with the minimization of an objective function is presented. The linearized Euler equations are solved numerically using a cubic finite element method and the minimum of the objective function is obtained via a gradient based optimizer. The mean flow is allowed to have a gradient in two coordinate directions and the impedance of the liner may vary arbitrarily over the liner surface. A new regularized wall impedance boundary condition presented by Rienstra which contains the effects of the mean boundary layer thickness is implemented. Impedances are educed for a perforate over honeycomb liner using test data acquired in the Langley Grazing Flow Impedance Tube. The impedance of the liner is educed both with an upstream source and a downstream source. The method is validated by comparing the educed impedance to a benchmark method. The primary conclusion of the study is that the impedances educed for upstream and downstream sources are not well matched and that the primary effect of the boundary thickness is to reduce the resistance of the liner.

Watson, Willie R.↗
NASA NTRS2000

Microsphere Integration in Active and Passive Photonics Devices

An important step towards integration of microspheres in compact functional photonics devices, we demonstrate direct efficient coupling of light in and out of high-Q whispering-gallery (WG) modes in silica microspheres using angle-polished single mode fibers.

photonics↗
NASA NTRSDate not supplied

Validation of the Corcos Model for the Space Launch System using Unsteady Pressure Sensitive Paint

During atmospheric ascent launch vehicles (LVs) experience large dynamic loads at transonic conditions where aerodynamic buffet is most critical. To estimate buffet loads, coupled loads analyses typically utilize suitable forcing functions, called buffet forcing functions (BFFs). One of the key buffet environment contributors is the turbulent boundary layer (TBL) on the LV outer skin. The TBL-induced fluctuating pressures can be estimated using the widely-accepted Corcos model. In the context of transonic buffet, the performance of this model is not well established, partly because of lack of data. To fill this gap, NASA recently acquired extremely high-spatial-density data for the Space Launch System (SLS) vehicle, using the unsteady pressure sensitive paint (uPSP) optical measurement technique. A methodology is developed for validation of the Corcos model using these unique data, with a focus on the LV-design application. The model hypotheses are verified and the model parameters are empirically tuned. For selected panels on the vehicle, BFF coherence factors are derived based on the Corcos model and the associated panel BFFs are compared to uPSP data. It is shown that the modeled BFFs are in agreement with direct integration of uPSP data, except for regions where pressure fluctuations are spatially nonuniform. In those regions, the Corcos-based BFFs exhibit inherent limitations of BFF estimation methods that rely on discrete pressure measurements.

buffet↗
NASA NTRSDate not supplied

Validation of the Corcos Model for the Space Launch System using Unsteady Pressure Sensitive Paint

During atmospheric ascent launch vehicles (LVs) experience large dynamic loads at transonic conditions where aerodynamic buffet is most critical. To estimate buffet loads, coupled loads analyses typically utilize suitable forcing functions, called buffet forcing functions (BFFs). One of the key buffet environment contributors is the turbulent boundary layer (TBL) on the LV outer skin. The TBL-induced fluctuating pressures can be estimated using the widely-accepted Corcos model. In the context of transonic buffet, the performance of this model is not well established, partly because of lack of data. To fill this gap, NASA recently acquired extremely high-spatial-density data for the Space Launch System (SLS) vehicle, using the unsteady pressure sensitive paint (uPSP) optical measurement technique. A methodology is developed for validation of the Corcos model using these unique data, with a focus on the LV-design application. The model hypotheses are verified and the model parameters are empirically tuned. For selected panels on the vehicle, BFF coherence factors are derived based on the Corcos model and the associated panel BFFs are compared to uPSP data. It is shown that the modeled BFFs are in agreement with direct integration of uPSP data, except for regions where pressure fluctuations are spatially nonuniform. In those regions, the Corcos-based BFFs exhibit inherent limitations of BFF estimation methods that rely on discrete pressure measurements.

buffet↗
NASA NTRS2023

Space Launch System Unsteady Forces Developed from Unsteady-Pressure-Sensitive-Paint–Based Corcos Model Parameters

During atmospheric ascent, launch vehicles (LVs) experience large dynamic loads at transonic conditions where aerodynamic buffet is most critical. To estimate buffet loads, coupled loads analyses typically utilize suitable forcing functions, called buffet forcing functions (BFFs). One of the key buffet environment contributors is the turbulent boundary layer (TBL) on the LV outer skin. The TBL-induced fluctuating pressures can be estimated using the widely-accepted Corcos model. In the context of transonic buffet, the performance of this model is not well established, partly because of lack of data. To fill this gap, NASA recently acquired extremely high-spatial-density data for the Space Launch System (SLS) vehicle, using the unsteady pressure sensitive paint (uPSP) optical measurement technique. A methodology is developed for validation of the Corcos model using these unique data, with a focus on the LV-design application. The model hypotheses are verified and the model parameters are empirically tuned. For selected panels on the vehicle, BFF coherence factors are derived based on the Corcos model and the associated panel BFFs are compared to uPSP data. It is shown that the modeled BFFs are in agreement with direct integration of uPSP data, except for regions where pressure fluctuations are spatially nonuniform. In those regions, the Corcos-based BFFs exhibit inherent limitations of BFF estimation methods that rely on discrete pressure measurements.

buffet↗
NASA NTRSDate not supplied

Downfolding Complex Materials Problems Onto Model Hamiltonians for Quantum Computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios Markos Alvertis↗
NASA NTRSDate not supplied

Downfolding complex materials problems onto model Hamiltonians for quantum computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios M. Alvertis↗
NASA NTRS2014

Experimental and Theoretical Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures

The transpiration method was used to determine the volatility of titanium dioxide (TiO2) in water vapor-containing environments at temperatures between 1473 and 1673 K. Water contents ranged from 0 to 76 mole % in oxygen or argon carrier gases for 20 to 250 hr exposure times. Results indicate that oxygen is not a key contributor to volatilization and the primary reaction for volatilization in this temperature range is: TiO2(s) + H2O(g) = TiO(OH)2(g). Data were analyzed with both the second and third law methods to extract an enthalpy and entropy of formation. The geometry and vibrational frequencies of TiO(OH)2(g) were computed using B3LYP density functional theory, and the enthalpy of formation was computed using the coupled-cluster singles and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)]. Thermal functions are calculated using both a structure with bent and linear hydroxyl groups. Calculated second and third heats show closer agreement with the linear hydroxyl group, suggesting more experimental and computational spectroscopic and structural work is needed on this system.

equilibrium↗
NASA NTRS1973

K-LL Auger transition probabilities for elements with low and intermediate atomic numbers

Radiationless K-LL transition probabilities have been calculated nonrelativistically in j-j coupling and in intermediate coupling, without and with configuration interaction, for elements with atomic numbers from 13 to 47. The system is treated as a coupled two-hole configuration. The single-particle radial wave functions required in the calculation of radial matrix elements, and in the calculation of mixing coefficients in the intermediate-coupling scheme, were obtained from Green's atomic independent-particle model. Comparison with previous theoretical work and with experimental data is made. The effects of intermediate coupling, configuration interaction, and relativity are noted.

Chen, M. H.↗
NASA NTRS1986

Automated Design Synthesis

Automated Design Synthesis (ADS) program is general-purpose numerical optimization program containing wide variety of algorithms. Assumed user prepares analysis problem capable of computing objective function and constraints. Program able to accept as part of input design variable quantities. Optimization process carried out by ADS coupled with user's program. ADS used for constrained and unconstrained function minimization. Solution of general problem separated into three basic levels: Strategy, Optimizer, and One-Dimensional Search. Already significant applications in area of structural synthesis (minimum-weight design).

Vanderplaats, G. N.↗
NASA NTRS1996

On the Reaction of FNO2 with CH3, t-butyl, and C13H21

Theoretical studies are reported for the reaction of FN02 with the radicals CH3, t-butyl, and C13H21, which are templates for the radical site of a hydrogenated diamond surface. All structures axe fully optimized using density functional theory (DFT) based on the B3LYP functional. Calibration calculations axe performed for CH3 + FNO2 using the coupled cluster approach, the the internally contracted multireference configuration. interaction method, and second order perturbation theory based upon complete active space SCF (CASSCF) reference wave function. These calibration calculations support the B3LYP approach for the calculation of bond energies, but show the B3LYP barrier is too low. Combining the calibration calculations with the larger clusters yields our best estimate of a barrier of about 10 kcal/mol. for the reaction of FNO2 with a radical site on hydrogenated diamond.

Thuemmel, H. T.↗
NASA NTRS2010

Direct Observations of PMC Local Time Variations by Aura OMI

The Ozone Monitoring Instrument (OMI) on the Aura satellite obtains unique measurements for polar mesospheric cloud (PMC) analysis. Its wide cross-track viewing swath and high along-track spatial resolution makes it possible to directly evaluate PMC occurrence frequency and brightness variations between 6S" and 8S' latitude as a function of local time over a 12-14 h continuous period. OMI PMC local time variations are closely coupled to concurrent variations in measurement scattering angle, so that ice phase function effects must be considered when interpreting the observations. Two different phase functions corresponding to bright and faint clouds are examined in this analysis. OMI observations show maximum frequency and albedo values at 8-10 h local time in the Northern Hemisphere, with decreasing amplitude at higher latitudes. Southern Hemisphere values reach a minimum at 18-20 h LT. Larger variations are seen in Northern Hemisphere data. No statistically significant longitudinal dependence was seen.

DeLand, Matthew T.↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗