Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “equilibrium modeling”

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.

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

At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Active oscillatory associative memory

Traditionally, physical models of associative memory assume conditions of equilibrium. Here, we consider a prototypical oscillator model of associative memory and study how active noise sources that drive the system out of equilibrium, as well as nonlinearities in the interactions between the oscillators, affect the associative memory properties of the system. Our simulations show that pattern retrieval under active noise is more robust to the number of learned patterns and noise intensity than under passive noise. To understand this phenomenon, we analytically derive an effective energy correction due to the temporal correlations of active noise in the limit of short correlation decay time. We find that active noise deepens the energy wells corresponding to the patterns by strengthening the oscillator couplings, where the more nonlinear interactions are preferentially enhanced. Using replica theory, we demonstrate qualitative agreement between this effective picture and the retrieval simulations. Our work suggests that the nonlinearity in the oscillator couplings can improve memory under nonequilibrium conditions.

Chemistry↗
DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗
DOE OSTI2024

Disorder-induced heating in molecular atmospheric pressure plasmas

Abstract Recent work has shown that ions are strongly coupled in atmospheric pressure plasmas when the ionization fraction is sufficiently large, leading to a temperature increase from disorder-induced heating (DIH) that is not accounted for in standard modelling techniques. Here, we extend this study to molecular plasmas. A main finding is that the energy gained by ions in DIH gets spread over both translational and rotational degrees of freedom on a nanosecond timescale, causing the final ion and neutral gas temperatures to be lower in the molecular case than in the atomic case. A model is developed for the equilibrium temperature that agrees well with molecular dynamics simulations. The model and simulations are also applied to pressures up to ten atmospheres. We conclude that DIH is a significant and predictable phenomena in molecular atmospheric pressure plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

An extended structure-based model based on a stochastic eddy-axis evolution equation

We have proposed and implemented an extension of the structure-based model for weak deformations. It was shown that the extended model will correctly reduce to the form of standard k-e models for the case of equilibrium under weak mean strain. The realizability of the extended model is guaranteed by the method of its construction. The predictions of the proposed model were very good for rotating homogeneous shear flows and for irrotational axisymmetric contraction, but were seriously deficient in the case of plane strain and axisymmetric expansion. We have concluded that the problem behind these difficulties lies in the algebraic constitutive equation relating the Reynolds stresses to the structure parameters rather than in the slow model developed here. In its present form, this equation assumes that under irrotational strain the principal axes of the Reynolds stresses remain locked onto those of the eddy-axis tensor. This is correct in the RDT limit, but inappropriate under weaker mean strains, when the non-linear eddy-eddy interactions tend to misalign the two sets of principal axes and create some non-zero theta and gamma.

Kassinos, S. C.↗
DOE OSTI2022

Modeling rarefied gas chemistry with QuiPS, a novel quasi-particle method

The goal of this work is to build up the capability of quasi-particle simulation (QuiPS), a novel flow solver, such that it can adequately model the rarefied portion of an atmospheric reentry trajectory. Direct simulation Monte Carlo (DSMC) is the conventional solver for such conditions, but struggles to resolve transient flows, trace species, and high-level internal energy states due to stochastic noise. Quasi-particle simulation (QuiPS) is a novel Boltzmann solver that describes a system with a discretized, truncated velocity distribution function. The resulting fixed-velocity, variable weight quasi-particles enable smooth variation of macroscopic properties. The distribution function description enables the use of a variance-reduced collision model, greatly minimizing expense near equilibrium. This work presents the addition of a neutral air chemistry model to QuiPS and some demonstrative 0D simulations. The explicit representation of internal distributions in QuiPS reveals some of the flaws in existing physics models. Overall, variance reduction, a key feature of QuiPS, can greatly reduce expense of multi-dimensional calculations, but is only cheaper when the gas composition is near chemical equilibrium.

42 ENGINEERING↗
NASA NTRS1989

The transient performance of a two-phase fluid reservoir

Thermal control of future large, high power spacecraft will require a two-phase fluid central bus. The two-phase fluid reservoir is a critical component in the two-phase fluid bus. It both controls the saturation temperature and provides a space for volumetric changes. A dynamic reservoir simulation model does not currently exist, but it is needed to expedite efforts and reduce risk. During 1989 an effort was made to develop a simulation model of the transient performance of a two-phase fluid reservoir. As a beginning, a preliminary model was developed. It is based upon component mathematical models in lumped parametric form and build upon five component mathematical models for calculating dynamic responses of two-phase fluid reservoirs, primary feedback elements, controller commands, heater actuators, and reservoir heaters. As much as possible, the model took advantage of the available SINDA'85/FLUINT thermal/fluid integrator. Additional calculation logic and computer subroutines were developed to complete implementation of the model. The model is capable of simulating dynamic response of an equilibrium two-phase fluid reservoir. Modification of the model to include the liquid/vapor nonequilibrium is required for applications of the model to simulate performance of reservoir in which the liquid and vapor phases of the reservoir fluid are not in equilibrium. In addition, the model in its present form, needs to be refined in several respects. More empirical data are needed to guide the model development. The model may then be used to conduct a full parametric study of two-phase fluid reservoirs. More complexities in two-phaes flow regions in laboratory and flight conditions may have to be considered eventually if empirical data cannot be simulated satisfactorily. System with other components arrangement also need to be simulated if optimization is ever to be attained. The present model does, however, preliminarily demonstrates that such analyses are quite possible and offers a far less expensive method to understand the transient of a two-phase fluid reservoir system than a totally headware approach.

Chi, Joseph↗
NASA NTRS2014

State-to-State Internal Energy Relaxation Following the Quantum-Kinetic Model in DSMC

A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accurately reproduce both equilibrium and non-equilibrium reaction rates. The usefulness of this model becomes clear as local flow conditions either exceed the conditions used to build previous models or when they depart from an equilibrium distribution. Presently, the applicability of the relaxation technique is investigated for the vibrational internal energy mode. The Forced Harmonic Oscillator (FHO) theory for vibrational energy level transitions is combined with the Q-K energy level transition model to accurately reproduce energy level transitions at a reduced computational cost compared to the older FHO models.

Liechty, Derek S.↗
DOE OSTI2022

Electromagnetic energy transport by tearing fluctuations in a self-organized reversed-field pinch plasma

Fluctuation measurements reveal the outward electromagnetic energy flux needed to drive the dynamo electromotive force supporting magnetic self-organization in a reversed-field pinch plasma. The radial Poynting flux due to tearing mode fluctuations is measured with an insertable probe during magnetic relaxation. This flux corresponds to transient power levels much larger than the input power and comparable to the global equilibrium magnetic energy transient loss rate. The probe measurements of this flux are roughly as predicted by a simple Poynting's theorem model upon substitution of equilibrium measurement data.

Physics↗
DOE OSTI2020

A systematic study of hidden sector dark matter: application to the gamma-ray and antiproton excesses

In hidden sector models, dark matter does not directly couple to the particle content of the Standard Model, strongly suppressing rates at direct detection experiments, while still allowing for large signals from annihilation. In this paper, we conduct an extensive study of hidden sector dark matter, covering a wide range of dark matter spins, mediator spins, interaction diagrams, and annihilation final states, in each case determining whether the annihilations are s-wave (thus enabling efficient annihilation in the universe today). We then go on to consider a variety of portal interactions that allow the hidden sector annihilation products to decay into the Standard Model. We broadly classify constraints from relic density requirements and dwarf spheroidal galaxy observations. In the scenario that the hidden sector was in equilibrium with the Standard Model in the early universe, we place a lower bound on the portal coupling, as well as on the dark matter’s elastic scattering cross section with nuclei. We apply our hidden sector results to the observed Galactic Center gamma-ray excess and the cosmic-ray antiproton excess. We find that both of these excesses can be simultaneously explained by a variety of hidden sector models, without any tension with constraints from observations of dwarf spheroidal galaxies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Modeling of thermal and kinetic processes in non-equilibrium plasma ignition applied to a lean combustion engine

In recent years novel ignition systems have been developed to enable stable and efficient engine operations with lean mixtures. Among them, radio-frequency corona ignition systems create discharges that involve a much wider region compared to traditional spark, and produce non equilibrium plasma with high levels of active radicals and excited species. These devices considerably increase the early flame growth speed and extend stable operating limits. With the aim of expanding the knowledge on high efficiency lean-burn SI engines, this paper investigates and compares the combustion development generated by spark and corona ignitions through computational fluid dynamics, within the Reynolds-Averaged Navier-Stokes framework for turbulence modeling. In order to simultaneously take thermal and chemical effects into account, the Perfectly Stirred Reactor combustion model is used. Experimental data are also collected for validation in an optical access engine, for different mixture levels, from stoichiometric to very lean. Furthermore, the faster burn rate generated by the corona system in the initial stage of the combustion is well predicted by the simulations, in all the relative air-fuel ratio conditions. Remarkably, as the mixture becomes lean, simulations are able to capture the non-linear transition from fast to slow kernel growth, before a self-sustainable flame propagation is established. This correlates very well with the measured engine cyclic variability and the corresponding steep change in the duration of the flame kernel formation. Ultimately, this study highlights the important role of the atomic oxygen, as active radical, in promoting and enhancing the combustion initiated by a corona discharge, in addition to the volumetric ignition effect. By contrast, the validated simulations allow to explain that the high-temperature thermal plasma generated in a traditional spark discharge is insensitive to kinetic aspects.

42 ENGINEERING↗
DOE OSTI2022

Consistent responses of vegetation gas exchange to elevated atmospheric CO 2 emerge from heuristic and optimization models

Elevated atmospheric CO 2 concentration is expected to increase leaf CO 2 assimilation rates, thus promoting plant growth and increasing leaf area. It also decreases stomatal conductance, allowing water savings, which have been hypothesized to drive large-scale greening, in particular in arid and semiarid climates. However, the increase in leaf area could reduce the benefits of elevated CO 2 concentration through soil water depletion. The net effect of elevated CO 2 on leaf- and canopy-level gas exchange remains uncertain. To address this question, we compare the outcomes of a heuristic model based on the Partitioning of Equilibrium Transpiration and Assimilation (PETA) hypothesis and three model variants based on stomatal optimization theory. Predicted relative changes in leaf- and canopy-level gas exchange rates are used as a metric of plant responses to changes in atmospheric CO 2 concentration. Both model approaches predict reductions in leaf-level transpiration rate due to decreased stomatal conductance under elevated CO 2 , but negligible (PETA) or no (optimization) changes in canopy-level transpiration due to the compensatory effect of increased leaf area. Leaf- and canopy-level CO 2 assimilation is predicted to increase, with an amplification of the CO 2 fertilization effect at the canopy level due to the enhanced leaf area. The expected increase in vapour pressure deficit (VPD) under warmer conditions is generally predicted to decrease the sensitivity of gas exchange to atmospheric CO 2 concentration in both models. The consistent predictions by different models that canopy-level transpiration varies little under elevated CO 2 due to combined stomatal conductance reduction and leaf area increase highlight the coordination of physiological and morphological characteristics in vegetation to maximize resource use (here water) under altered climatic conditions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

Kinetic model for the vibrational energy exchange in flowing molecular gas mixtures

The present study is concerned with the development of a computational model for the description of the vibrational energy exchange in flowing gas mixtures, taking into account a given number of energy levels for each vibrational degree of freedom. It is possible to select an arbitrary number of energy levels. The presented model uses values in the range from 10 to approximately 40. The distribution of energy with respect to these levels can differ from the equilibrium distribution. The kinetic model developed can be employed for arbitrary gaseous mixtures with an arbitrary number of vibrational degrees of freedom for each type of gas. The application of the model to CO2-H2ON2-O2-He mixtures is discussed. The obtained relations can be utilized in a study of the suitability of radiation-related transitional processes, involving the CO2 molecule, for laser applications. It is found that the computational results provided by the model agree very well with experimental data obtained for a CO2 laser. Possibilities for the activation of a 16-micron and 14-micron laser are considered.

Offenhaeuser, F.↗
NASA NTRS1992

Ignition and combustion characteristics of metallized propellants

During this reporting period, theoretical work on the secondary atomization process was continued and the experimental apparatus was improved. A one-dimensional model of a rocket combustor, incorporating multiple droplet size classes, slurry combustion, secondary atomization, radiation heat transfer, and two-phase slip between slurry droplets and the gas flow was derived and a computer code was written to implement this model. The STANJAN chemical equilibrium solver was coupled with this code to yield gas temperature, density, and composition as functions of axial location. Preliminary results indicate that the model is performing correctly, given current model assumptions. Radiation heat transfer in the combustion chamber is treated as an optically-thick participating media problem requiring a solution of the radiative transfer equation. A cylindrical P sub 1 approximation was employed to yield an analytical expression for chamber-wall heat flux at each axial location. The code exercised to determine the effects of secondary atomization intensity, defined as the number of secondary drops produced per initial drop, on chamber burnout distance and final Al2O3 agglomerate diameter. These results indicate that only weak secondary atomization is required to significantly reduce these two parameters. Stronger atomization intensities were found to yield decreasing marginal benefits. The experimental apparatus was improved to reduce building vibration effects on the optical system alignment. This was accomplished by mounting the burner and the transmitting/receiving optics on a single frame supported by vibration-isolation legs. Calibration and shakedown tests indicate that vibration problems were eliminated and that the system is performing correctly.

Mueller, D. C.↗
DOE OSTI2024

Impact of various DIII-D diagnostics on the accuracy of neural network surrogates for kinetic EFIT reconstructions

Abstract Kinetic equilibrium reconstructions make use of profile information such as particle density and temperature measurements in addition to magnetics data to compute a self-consistent equilibrium. They are used in a multitude of physics-based modeling. This work develops a multi-layer perceptron (MLP) neural network (NN) model as a surrogate for kinetic Equilibrium Fitting (EFITs) and trains on the 2019 DIII-D discharge campaign database of kinetic equilibrium reconstructions. We investigate the impact of including various diagnostic data and machine actuator controls as input into the NN. When giving various categories of data as input into NN models that have been trained using those same categories of data, the predictions on multiple equilibrium reconstruction solutions (poloidal magnetic flux, global scalars, pressure profile, current profile) are highly accurate. When comparing different models with different diagnostics as input, the magnetics-only model outputs accurate kinetic profiles and the inclusion of additional data does not significantly impact the accuracy. When the NN is tasked with inferring only a single target such as the EFIT pressure profile or EFIT current profile, we see a large increase in the accuracy of the prediction of the kinetic profiles as more data is included. These results indicate that certain MLP NN configurations can be reasonably robust to different burning-plasma-relevant diagnostics depending on the accuracy requirements for equilibrium reconstruction tasks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1980

Nonlinear transient analysis by energy minimization: A theoretical basis for the ACTION computer code

The formulation basis for establishing the static or dynamic equilibrium configurations of finite element models of structures which may behave in the nonlinear range are provided. With both geometric and time independent material nonlinearities included, the development is restricted to simple one and two dimensional finite elements which are regarded as being the basic elements for modeling full aircraft-like structures under crash conditions. Representations of a rigid link and an impenetrable contact plane are added to the deformation model so that any number of nodes of the finite element model may be connected by a rigid link or may contact the plane. Equilibrium configurations are derived as the stationary conditions of a potential function of the generalized nodal variables of the model. Minimization of the nonlinear potential function is achieved by using the best current variable metric update formula for use in unconstrained minimization. Powell's conjugate gradient algorithm, which offers very low storage requirements at some slight increase in the total number of calculations, is the other alternative algorithm to be used for extremely large scale problems.

Kamat, M. P.↗
DOE OSTI2022

Non-equilibrium plasma generation via nano-second multi-mode laser pulses

The formation and growth of plasma kernels generated via nano-second mode-beating laser pulses is investigated here via a non-equilibrium self-consistent computational model. Chemically reactive Navier–Stokes equations are used to describe the hydrodynamics, and non-equilibrium effects are taken into account with a two-temperature model. Inverse Bremsstrahlung and multiphoton ionization are included self-consistently in the model via a coupled solution of the plasma governing equations and the radiative transfer equation (that describes the laser beam propagation and attenuation). A self-consistent approach (despite carrying additional challenges) minimizes the empiricism and it allows for a more accurate description since it prevents both the utilization of artificial plasma seeds to trigger the breakdown and the implementation of tuning parameters to simulate the laser-energy deposition. The advantages of this approach are confirmed by the good agreement between the numerically predicted and the experimentally measured plasma boundary evolution and absorbed energy. This also holds true for the periodic plasma kernel structures that, as suggested by the experiments and confirmed by the simulations presented here, are connected to the modulating frequency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

New Grids of Pure-hydrogen White Dwarf NLTE Model Atmospheres and the HST/STIS Flux Calibration

Nonlocal thermodynamic equilibrium (NLTE) calculations of hot white dwarf (WD) model atmospheres are the cornerstone of modern flux calibrations for the Hubble Space Telescope and for the CALSPEC database. These theoretical spectral energy distributions (SEDs) provide the relative flux versus wavelength, and only the absolute flux level remains to be set by reconciling the measured absolute flux of Vega in the visible with the Midcourse Space Experiment values for Sirius in the mid-IR. The most recent SEDs calculated by the tlusty and tmap NLTE model atmosphere codes for the primary WDs G191-B2B, GD 153, and GD 71 show improved agreement to 1% from 1500 Å to 30 μm, in comparison to the previous 1% consistency only from 2000 Å to 5 μm. These new NLTE models of hot WDs now provide consistent flux standards from the far UV to the mid-IR.

79 ASTRONOMY AND ASTROPHYSICS↗