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Results for “model potential calculations”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

A computer program to calculate the longitudinal aerodynamic characteristics of wing-flap configurations with externally blown flaps

A vortex lattice lifting-surface method is used to model the wing and multiple flaps. Each lifting surface may be of arbitrary planform having camber and twist, and the multiple-slotted trailing-edge flap system may consist of up to ten flaps with different spans and deflection angles. The engine wakes model consists of a series of closely spaced vortex rings with circular or elliptic cross sections. The rings are normal to a wake centerline which is free to move vertically and laterally to accommodate the local flow field beneath the wing and flaps. The two potential flow models are used in an iterative fashion to calculate the wing-flap loading distribution including the influence of the waves from up to two turbofan engines on the semispan. The method is limited to the condition where the flow and geometry of the configurations are symmetric about the vertical plane containing the wing root chord. The calculation procedure starts with arbitrarily positioned wake centerlines and the iterative calculation continues until the total configuration loading converges within a prescribed tolerance. Program results include total configuration forces and moments, individual lifting-surface load distributions, including pressure distributions, individual flap hinge moments, and flow field calculation at arbitrary field points.

Mendenhall, M. R.↗
NASA NTRS1995

Theoretical calculations of pressure broadening coefficients for H2O perturbed by hydrogen or helium gas

Halfwidths were calculated for H2O with H2 as a broadening gas and were estimated for He as the broadening species. The calculations used the model of Robert and Bonamy with parabolic trajectories and all relevant terms in the interaction potential. The calculations investigated the dependence of the halfwidth on the order of the atom-atom expansion, the rotational states, and the temperature in the range 200 to 400K. Finally, calculations were performed for many transitions of interest in the 5 micrometer window region of the spectrum. The resulting data will be supplied to Dr. R. Freedman for extracting accurate water mixing ratios from the analysis of the thermal channels for the Net Flux experiment on the Galileo probe.

Gamache, Robert R.↗
DOE OSTI2021

The interpretation of temperature and salinity variables in numerical ocean model output and the calculation of heat fluxes and heat content

Abstract. The international Thermodynamic Equation of Seawater 2010 (TEOS-10) defined the enthalpy and entropy of seawater, thus enabling the global ocean heat content to be calculated as the volume integral of the product of in situ density, ρ, and potential enthalpy, h0 (with reference sea pressure of 0 dbar). In terms of Conservative Temperature, Θ, ocean heat content is the volume integral of ρcp0Θ, where cp0 is a constant “isobaric heat capacity”. However, many ocean models in the Coupled Model Intercomparison Project Phase 6 (CMIP6) as well as all models that contributed to earlier phases, such as CMIP5, CMIP3, CMIP2, and CMIP1, used EOS-80 (Equation of State – 1980) rather than the updated TEOS-10, so the question arises of how the salinity and temperature variables in these models should be physically interpreted, with a particular focus on comparison to TEOS-10-compliant observations. In this article we address how heat content, surface heat fluxes, and the meridional heat transport are best calculated using output from these models and how these quantities should be compared with those calculated from corresponding observations. We conclude that even though a model uses the EOS-80, which expects potential temperature as its input temperature, the most appropriate interpretation of the model's temperature variable is actually Conservative Temperature. This perhaps unexpected interpretation is needed to ensure that the air–sea heat flux that leaves and arrives in atmosphere and sea ice models is the same as that which arrives in and leaves the ocean model. We also show that the salinity variable carried by present TEOS-10-based models is Preformed Salinity, while the salinity variable of EOS-80-based models is also proportional to Preformed Salinity. These interpretations of the salinity and temperature variables in ocean models are an update on the comprehensive Griffies et al. (2016) paper that discusses the interpretation of many aspects of coupled Earth system models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Comparison of cross sections from the quasi-classical trajectory method and the j(z)-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision

We report the results of a series of calculations of state-to-state integral cross sections for collisions between O and nonvibrating H2O in the gas phase on a model nonreactive potential energy surface. The dynamical methods used include converged quantum mechanical scattering calculations, the j(z) conserving centrifugal sudden (j(z)-CCS) approximation, and quasi-classical trajectory (QCT) calculations. We consider three total energies 0.001, 0.002, and 0.005 E(h) and the nine initial states with rotational angular momentum less than or equal to 2 (h/2 pi). The j(z)-CCS approximation gives good results, while the QCT method can be quite unreliable for transitions to specific rotational sublevels. However, the QCT cross sections summed over final sublevels and averaged over initial sublevels are in better agreement with the quantum results.

Schwenke, David W.↗
NASA NTRS1993

Unsteady aerodynamics and flutter of propfans using a three-dimensional Full-Potential Solver

A full-potential solver coupled with a linear structural dynamics model is used to calculate the unsteady aerodynamics and aeroelasticity of propfans. The solver allows calculations for arbitrary interblade phase angles. Results are presented for two propfan configurations. Good agreement is seen between the full-potential results and results from linear theory since the flow is subsonic and the thickness of the propfan blades is small. Some difficulty is encountered due to wave reflections from outer computational boundaries; however, this does not affect the results in the range of frequencies of aeroelastic interest.

Bakhle, Milind A.↗
DOE OSTI2020

Evolutionary reinforcement learning of dynamical large deviations

In this work, we show how to bound and calculate the likelihood of dynamical large deviations using evolutionary reinforcement learning. An agent, a stochastic model, propagates a continuous-time Monte Carlo trajectory and receives a reward conditioned upon the values of certain path-extensive quantities. Evolution produces progressively fitter agents, potentially allowing the calculation of a piece of a large-deviation rate function for a particular model and path-extensive quantity. For models with small state spaces, the evolutionary process acts directly on rates, and for models with large state spaces, the process acts on the weights of a neural network that parameterizes the model's rates. This approach shows how path-extensive physics problems can be considered within a framework widely used in machine learning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations

Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude smaller than many relevant processes such as the response of a bulk material to experimentally accessible strain rates, which presents challenges when comparing models to experimental measurements. Bottom-up coarse-graining provides a means for systematically mapping atomistic information to lower resolution models to increase the length and time scales achievable by simulation. Cellulose is an abundant carbohydrate biopolymer with applications to many fields of research, such as materials science and renewable energy, due to its desirable mechanical properties and viability for conversion into biofuel. The effect of moisture content on the Young's modulus of cellulose is of special interest due to its native environment often being in the hydrated secondary plant cell wall and the grinding energy requirements for biomass feedstock preprocessing. The current work investigates the effects of water solvent on the Young's modulus of cellulose calculated from coarse-grained MD mechanical stress simulations. The coarse-grained model was parametrized from atomistic MD calculations of cellulose-cellulose potentials of mean force using umbrella sampling techniques under vacuum and solvated conditions. The Young's moduli of the coarse-grained cellulose assemblies parametrized from cellulose in vacuum or solvated in water were computed via mechanical stress simulations to highlight the importance of capturing solvent interactions for modeling the mechanical behavior of cellulose.

BASIC BIOLOGICAL SCIENCES,RADIATION PROTECTION AND↗
NASA NTRS2012

Comparison of Trajectory Models in Calculations of N2-broadened Half-widths and N2-induced Line Shifts for the Rotational Band of H2O-16 and Comparison with Measurements

In this work, Complex Robert-Bonamy calculations of half-widths and line shifts were done for N2-broadening of water for 1639 transitions in the rotational band using two models for the trajectories. The first is a model correct to second order in time, the Robert-Bonamy parabolic approximation. The second is the solution of Hamilton's equations. Both models use the isotropic part of the atom-atom potential to determine the trajectories. The present calculations used an intermolecular potential expanded to 20th order to assure the convergence of the half-widths and line shifts. The aim of the study is to assess if the difference in the half-widths and line shifts determined from the two trajectory models is greater than the accuracy requirements of the spectroscopic and remote sensing communities. The results of the calculations are compared with measurements of the half-widths and line shifts. It is shown that the effects of the trajectory model greatly exceed the needs of current remote sensing measurements and that line shape parameters calculated using trajectories determined by solving Hamilton's equations agree better with measurement.

Lamouroux, J.↗
NASA NTRS1979

Physical processes in directed ion beam sputtering

The general operation of a discharge chamber for the production of ions is described. A model is presented for the magnetic containment of both primary and secondary or Maxwellian electrons in the discharge plasma. Cross sections were calculated for energy and momentum transfer in binary collisions between like pairs of Ar, Kr, and Xe atoms in the energy range from about 1 eV to 1000 eV. These calculations were made from available pair interaction potentials using a classical model. Experimental data from the literature were fit to a theoretical expression for the Ar resonance charge exchange cross section over the same energy range. A model was developed that describes the processes of conical texturing of a surface due to simultaneous directed ion beam etching and sputter deposition of an impurity material. This model accurately predicts both a minimum temperature for texturing to take place and the variation of cone density with temperature. It also provides the correct order of magnitude of cone separation. It was predicted from the model, and subsequently verified experimentally, that a high sputter yield material could serve as a seed for coning of a lower sputter yield substrate. Seeding geometries and seed deposition rates were studied to obtain an important input to the theoretical texturing model.

Robinson, R. S.↗
DOE OSTI2019

Interatomic Potential Model Development: Finite-Temperature Dynamics Machine Learning

Developing an accurate interatomic potential model is a prerequisite for achieving reliable results from classical molecular dynamics (CMD) simulations; however, most of the potentials are biased as specific simulation purposes or conditions are considered in the parameterization. Here, for developing an unbiased potential, a finite-temperature dynamics machine learning (FTD-ML) approach is proposed, and its processes and feasibility are demonstrated using the Buckingham potential model and aluminum (Al) as an example. Compared with conventional machine learning approaches, FTD-ML exhibits three distinguished features: 1) FTD-ML intrinsically incorporates more extensive configurational and conditional space for enhancing the transferability of developed potentials; 2) FTD-ML employs various properties calculated directly from CMD, for ML model training and prediction validation against experimental data instead of first-principles data; 3) FTD-ML is much more computationally cost effective than first-principles simulations, especially when the system size increases over 10 3 atoms as employed in this research for ensuring reliable training data. The Al Buckingham potential developed by the FTD-ML approach exhibits good performance for general simulation purposes. Thus, the FTD-ML approach is expected to contribute to a fast development of interatomic potential model suitable for various simulation purposes and conditions, without limitation of model type, while maintaining experimental-level accuracy.

42 ENGINEERING↗
DOE OSTI2023

Minimum conditions for accurate modeling of urea production via co-electrolysis

Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea. However, co-electrolysis processes are still largely inefficient and numerous knowledge voids persist. Here, we provide a solid thermodynamic basis for modelling urea production via co-electrolysis. First, we determine the energetics of aqueous urea produced under electrochemical conditions based on experimental data, which enables an accurate assessment of equilibrium potentials and overpotentials. Next, we use density functional theory (DFT) calculations to model various co-electrolysis reactions producing urea. The calculated reaction free energies deviate significantly from experimental values for well-known GGA, meta-GGA and hybrid functionals. These deviations stem from errors in the DFT-calculated energies of molecular reactants and products. In particular, the error for urea is approximately -0.25 ± 0.10 eV. Finally, we show that all these errors introduce large inconsistencies in the calculated free-energy diagrams of urea production via co-electrolysis, such that gas-phase corrections are strongly advised.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advancing quantum simulations of the nuclear shell model with Gray-code–based resource-efficient protocols

Background: Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei are one such case with high demand for resources, as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. Purpose: To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. Here, we aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. Methods: We achieve noise resilience by designing an optimized Ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states, incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray-code encoding and generalizing transformations of fermionic operators to efficiently represent many-body states. Results: By employing the resource-efficient protocols, we achieve the ground and excited state energy levels of 38 Ar and 6 Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan-Wigner and Gray-code encoding using VQE, qubit-ADAPT-VQE, and VQD. Conclusions: Our work highlights the potential of resource-efficient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations, offering a pathway toward more complex quantum simulations in nuclear physics. This approach establishes a framework for studying other nuclear systems with improved quantum resource efficiency, marking a significant advancement in applying quantum computing to realistic nuclear physics applications.

Physics - Nuclear physics and radiation physics↗
DOE OSTI2021

Nuclear Data Sensitivity Study for the EBR-II Fast Reactor Benchmark Using SCALE with ENDF/B-VII.1 and ENDF/B-VIII.0

The EBR-II benchmark, which was recently included in the International Handbook of Evaluated Reactor Physics Benchmark Experiments, served as a basis for assessing the performance of the SCALE code system for fast reactor analyses. A reference SCALE model was developed based on the benchmark specifications. Great agreement was observed between the eigenvalue calculated with this SCALE model and the benchmark eigenvalue. To identify potential gaps and uncertainties of nuclear data for the simulation of various quantities of interest in fast spectrum systems, sensitivity and uncertainty analyses were performed for the eigenvalue, reactivity effects, and the radial power profile of EBR-II using the two most recent ENDF/B nuclear data library releases. While the nominal results are consistent between the calculations with the different libraries, the uncertainties due to nuclear data vary significantly. The major driver of observed uncertainties is the uncertainty of the 235 U ( n,γ ) reaction. Since the uncertainty of this reaction is significantly reduced in the ENDF/B-VIII.0 library compared to ENDF/B-VII.1, the obtained output uncertainties tend to be smaller in ENDF/B-VIII.0 calculations, although the decrease is partially compensated by increased uncertainties in 235 U fission and ν ¯ .

42 ENGINEERING↗
NASA NTRS1985

Numerical algorithms for transonic inviscid flow calculations

It is pointed out that the supercritical wing is one of the most important features of modern transonic aerodynamics. The design of its shock free airfoil section depends on potential flow calculations. The present paper is concerned with the development of inviscid flow simulation methods based on potential formulations, taking into account also the problem of nonuniqueness of the potential solution. Nonisentropic and nonisoenergetic models are considered, and an alternative approach using the stream function is discussed. Attention is given to transonic small disturbance calculations, calculations based on the full potential equation, iterative methods, wave drag calculations, and an alternative form of Euler equations.

Hafez, M. M.↗
DOE OSTI2022

A Machine Learning Framework to Predict Images of Edge-on Protoplanetary Disks

The physical structure and properties of protoplanetary disks are typically derived from spatially resolved disk images. Edge-on disks in particular provide an important view point on the vertical structure and degree of settling of disks. Such analyses rely on radiative transfer (RT) calculations that are generally computationally intensive due to the high optical depth of disks. Here we present a machine learning framework that has the potential to dramatically speed up the forward modeling process by approximating the results of RT calculations. This framework, trained on an initial set of RT calculations, utilizes an autoencoder neural network to enable the generation of synthetic scattered light images of edge-on disks directly from a set of physical parameters. We demonstrate that this framework generates synthetic images 2–3 orders of magnitude faster than using RT calculations. These machine learning-generated images appear to approximate the RT images well, in particular preserving their size and shape. We also find a strong correlation between the latent space representations of the generated disk images and several of their associated physical parameters. Finally, we discuss potential changes to the framework, such as methods to further improve the image quality, extending the framework to multiple wavelengths, and inverting the process to infer physical parameters from observed images. Overall, these new tools have the potential to enable a more efficient and uniform analysis of edge-on disk properties and the initial conditions of planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Scattering of high-velocity Ar atoms by CO2, OCS, and CS2

Fast Ar beams have been scattered by room-temperature CO2, OCS, and CS2 to obtain average atom-molecule potentials. The results are consistent with other scattering measurements on similar systems, and are also in excellent agreement with available theoretical calculations based on an electron-gas model. Decomposition of the atom-molecule potentials into constituent atom-atom potentials shows that such a representation can be utilized with fair accuracy but that a definite discrepancy exists.

Amdur, I.↗