Results for “Functional coupling” — Page 50

NASA NTRS1997

Theoretical Characterization of the NNO...O3 and NNO...O Complexes

The bonding mechanisms and bond strengths of complexes between two molecular and/or atomic species will be discussed. The implications of complex formation for stratospheric chemistry will be presented. Results of theoretical calculations on NNO ... O3 and NNO ...O will be used as specific examples to illustrate the principles of complex formation. The equilibrium structures and binding energies of these complexes will be presented as well as shifts in other molecular properties due to complexation, such as vibrational frequencies. Thermal dissociation rates will be presented. The theoretical methodology used in this study consists of high-level coupled-cluster calculations and more approximate density functional theory approaches, together with large one-particle basis sets.

Lee, Timothy J.↗

NASA NTRS2002

Interannual Variability of Martian Global Dust Storms: Simulations with a Low-Order Model of the General Circulation

We present simulations of the interannual variability of martian global dust storms (GDSs) with a simplified low-order model (LOM) of the general circulation. The simplified model allows one to conduct computationally fast long-term simulations of the martian climate system. The LOM is constructed by Galerkin projection of a 2D (zonally averaged) general circulation model (GCM) onto a truncated set of basis functions. The resulting LOM consists of 12 coupled nonlinear ordinary differential equations describing atmospheric dynamics and dust transport within the Hadley cell. The forcing of the model is described by simplified physics based on Newtonian cooling and Rayleigh friction. The atmosphere and surface are coupled: atmospheric heating depends on the dustiness of the atmosphere, and the surface dust source depends on the strength of the atmospheric winds. Parameters of the model are tuned to fit the output of the NASA AMES GCM and the fit is generally very good. Interannual variability of GDSs is possible in the IBM, but only when stochastic forcing is added to the model. The stochastic forcing could be provided by transient weather systems or some surface process such as redistribution of the sand particles in storm generating zones on the surface. The results are sensitive to the value of the saltation threshold, which hints at a possible feedback between saltation threshold and dust storm activity. According to this hypothesis, erodable material builds up its a result of a local process, whose effect is to lower the saltation threshold until a GDS occurs. The saltation threshold adjusts its value so that dust storms are barely able to occur.

Pankine, A. A.↗

NASA NTRS1997

Award-Winning CARES/Life Ceramics Durability Evaluation Software Is Making Advanced Technology Accessible

Products made from advanced ceramics show great promise for revolutionizing aerospace and terrestrial propulsion and power generation. However, ceramic components are difficult to design because brittle materials in general have widely varying strength values. The CARES/Life software developed at the NASA Lewis Research Center eases this by providing a tool that uses probabilistic reliability analysis techniques to optimize the design and manufacture of brittle material components. CARES/Life is an integrated package that predicts the probability of a monolithic ceramic component's failure as a function of its time in service. It couples commercial finite element programs--which resolve a component's temperature and stress distribution - with reliability evaluation and fracture mechanics routines for modeling strength - limiting defects. These routines are based on calculations of the probabilistic nature of the brittle material's strength.

Source record↗

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↗

DOE OSTI2022

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory, Rotskoff et al. [Proceedings of the 2nd Mathematical and Scientific Machine Learning Conference, Proceedings of Machine Learning Research (PLMR, 2022), Vol. 145, pp. 757–780] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. Here, in this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

DOE OSTI2023

Universal and nonuniversal features of Bardeen-Cooper-Schrieffer theory with finite-range interactions

Here, we study analytic solutions to the Bardeen-Cooper-Schrieffer (BCS) gap equation for isotropic superconductors with finite-range interaction potentials over the full range of temperatures from absolute zero to the superconducting critical temperature 0 ≤ T ≤ T c . Using these solutions Δ (ε,T), we provide a proof of the universality of the temperature dependence of the BCS gap ratio at the Fermi level Δ (ε = 0,T)/T c . Moreover, by examining the behavior of this ratio as a function of energy ε, we find that nonuniversal features emerge away from the Fermi level, and these features take the form of a temperature-independent multiplicative factor F(ε), which is equal to Δ (ε,T)/Δ(ε = 0,T) up to exponentially small corrections, i.e., the error terms vanish like e -1/λ in the weak-coupling limit λ → 0. We discuss the model-dependent features of both F(ε) and T c , and we illustrate their behavior focusing on several concrete examples of physically relevant finite-range potentials. Comparing these cases for fixed coupling constants, we highlight the importance of the functional form of the interaction potential in determining the size of the critical temperature and provide guidelines for choosing potentials which lead to higher values of T c . We also propose experimental signatures which could be used to probe the energy dependence of the gap and potentially shed light on the underlying mechanisms giving rise to superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗