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 1,567 records · Page 87

The Combined Strength of Thermodynamics and Comparative Planetology: Application of Activity Models to Core Formation in Terrestrial Bodies

Recent models for accretion of terrestrial bodies involve metal-silicate equilibrium as the metallic core formed during growth. Most elements considered are either refractory or well studied elements for which effects of pressure, temperature, oxygen fugacity, and metallic liquid composition are well known. There are a large number of elements that are both siderophile and volatile, whose fate in such models is unknown, largely due to a lack of data at comparable conditions and com-positions (FeNi core with light elements such as S, C, Si, and O). We have focused on Ge, In, As, Sb and determined the effect of Si and C on metal-silicate partitioning, and developed a thermo-dynamic model that allows application of these new data to a wide range of planetary bodies. New experiments: We have previously carried out experiments with FeSi metallic liquid at C-saturated conditions at 1600 and 1800 C [4]. In a new series of experiments we investigate the effect of Si in carbon-free systems at 1600 C for comparison. Experiments were carried out at 1 GPa in MgO capsules using the same basaltic starting composition as in previous studies. The MgO capsule reacts with the silicate melt to form more MgO-rich liquids that have 22-26 wt% MgO. Experimental met-als and silicates were analyzed using a combination of electron microprobe analysis and laser ablation ICP-MS. Results: The new results can be interpreted by considering Ge as an example, in the simple exchange equilibrium Fe + GeO = FeO + Ge, where the equilibrium constant Kd can be examined as a function of Si content of the metal. The slope of lnKd vs. (1-XSi) for this new series allows derivation of the epsilon interaction parameter for each of these four elements and Si (both C-saturated and C-free).All four elements have positive epsilon values, indicating that Si causes a decrease in the partition coefficients; values are 6.6, 6.5, 27.8 and 25.2 for In, Ge, As, and Sb, respectively, at 1 GPa and 1600 C. As an example of how large the effect of Si can be, these epsilon values correspond to activity coefficients (gamma) for As of 0.01 when XSi = 0, and up to gamma = 23 when XSi = 0.2. Combining these new results with previous determinations [5,6] of epsilon parameters for S and C for these elements allows us calculate activity of Ge, In, As, and Sb in Fe-Ni-Si-S-C-O metallic liquids. We apply this new model to sever-al terrestrial bodies such as Earth (Si-rich core), Mars (S-rich core), Moon (S-, C-, and Si-poor core), and Vesta, and examine the resulting core and mantle concentrations of these elements. Mantle concentrations of these four elements are well explained for Earth and Mars in models that call for mid-mantle equilibration between Si-bearing and S-bearing FeNi cores, respectively. Modeling results for the Moon and Vesta will also be presented.

Righter, K.↗

Modeling Variability of Plasma Conditions in the Io Torus

Telescopic observations an in situ measurements of the Io plasma torus show the density, temperature and composition to vary over time, sometimes up to a factor of 2. While previous models of the physical and chemical processes in the Io plasma torus have reasonably modeled the conditions of the Voyager 1 era, their authors have not addressed the observed variability nor explored the sensitivity of torus conditions to input parameters. In this paper we present a homogeneous torus model parameterized by five variables (transport timescale, neutral source strength, ratio of oxygen sulfur to atoms in the source, fraction of superthermal electrons, temperature of these hot electrons). The model incorporates the most recent data for ionization, recombination, charge exchange and radiative energy losses for the major torus species (S, S(sup +), S(sup ++), S(sup +++), O, O(sup +), O(sup ++). We solve equations of conservation of mass and energy to find equilibrium conditions for a set of input parameters. We compare model plasma conditions with those observed by Voyager 1 Voyager 2, and Cassini. Furthermore, we explore the sensitivity of torus conditions to each parameter. We find that (1) torus conditions are distinctly different for the Voyager 1, Voyager 2 and Cassini eras, (2) unique torus input parameters for any given era are poorly constrained given the wide range of solution space that is consistent with the range of observed torus conditions, (3) ion composition is highly sensitive to the specification of a non-thermal electron distribution, (4) neutral O/S source ratio is highly variable with model values ranging between 1.7 for Cassini to 4.0 for Voyager 1 conditions, (5) transport times range between 23 days for Voyager 2 to 50 days for Voyager 1 and Cassini, (6) neutral source strengths range between 7 to 30 x 10(sup -4) cm (sup -3) s(sup -1) which corresponds to a net production of 0.4 to 1.3 tons/s for a torus volume of 1.4 x 10(sup 31) cm(sup 3), or 38 R(sub j)(sup 3).

Delamere, P. A.↗

Influence of Non-Equilibrium Conditions on Liquid Hydrogen Storage Tank Behavior [Slides]

Understanding liquid hydrogen tank fluid dynamics is key for modeling liquid hydrogen systems. The tank is the source for nearly all liquid hydrogen systems. Accurate flow modeling out of the tank is needed to predict flows through downstream components. Tank contains liquid and gas that may not be at equilibrium. Questions to be addressed are: Does heat and mass transfer between liquid and vapor affect the flow rate? Is boiling an important consideration? For what conditions is a pressure relief valve (PRV) sufficient to relieve pressure and when is the burst disc needed?

08 HYDROGEN↗

Tungsten and Barium Transport in the Internal Plasma of Hollow Cathodes

The effect of tungsten erosion, transport and redeposition on the operation of dispenser hollow cathodes was investigated in detailed examinations of the discharge cathode inserts from an 8200 hour and a 30,352 hour ion engine wear test. Erosion and subsequent re-deposition of tungsten in the electron emission zone at the downstream end of the insert reduces the porosity of the tungsten matrix, preventing the flow of barium from the interior. This inhibits the interfacial reactions of the barium-calcium-aluminate impregnant with the tungsten in the pores. A numerical model of barium transport in the internal xenon discharge plasma shows that the barium required to reduce the work function in the emission zone can be supplied from upstream through the gas phase. Barium that flows out of the pores of the tungsten insert is rapidly ionized in the xenon discharge and pushedback to the emitter surface by the electric field and drag from the xenon ion flow. Thisbarium ion flux is sufficient to maintain a barium surface coverage at the downstream endgreater than 0.6, even if local barium production at that point is inhibited by tungsten deposits. The model also shows that the neutral barium pressure exceeds the equilibrium vapor pressure of the impregnant decomposition reaction over much of the insert length,so the reactions are suppressed. Only a small region upstream of the zone blocked by tungsten deposits is active and supplies the required barium. These results indicate that hollowcathode failure models based on barium depletion rates in vacuum dispenser cathodes are very conservative.

Hollow cathodes↗

Improving Predictive Capability in REHEDS Simulations with Fast, Accurate, and Consistent Non-Equilibrium Material Properties

Predictive design of REHEDS experiments with radiation-hydrodynamic simulations requires knowledge of material properties (e.g. equations of state (EOS), transport coefficients, and radiation physics). Interpreting experimental results requires accurate models of diagnostic observables (e.g. detailed emission, absorption, and scattering spectra). In conditions of Local Thermodynamic Equilibrium (LTE), these material properties and observables can be pre-computed with relatively high accuracy and subsequently tabulated on simple temperature-density grids for fast look-up by simulations. When radiation and electron temperatures fall out of equilibrium, however, non-LTE effects can profoundly change material properties and diagnostic signatures. Accurately and efficiently incorporating these non-LTE effects has been a longstanding challenge for simulations. At present, most simulations include non-LTE effects by invoking highly simplified inline models. These inline non-LTE models are both much slower than table look-up and significantly less accurate than the detailed models used to populate LTE tables and diagnose experimental data through post-processing or inversion. Because inline non-LTE models are slow, designers avoid them whenever possible, which leads to known inaccuracies from using tabular LTE. Because inline models are simple, they are inconsistent with tabular data from detailed models, leading to ill-known inaccuracies, and they cannot generate detailed synthetic diagnostics suitable for direct comparisons with experimental data. This project addresses the challenge of generating and utilizing efficient, accurate, and consistent non-equilibrium material data along three complementary but relatively independent research lines. First, we have developed a relatively fast and accurate non-LTE average-atom model based on density functional theory (DFT) that provides a complete set of EOS, transport, and radiative data, and have rigorously tested it against more sophisticated first-principles multi-atom DFT models, including time-dependent DFT. Next, we have developed a tabular scheme and interpolation methods that compactly capture non-LTE effects for use in simulations and have implemented these tables in the GORGON magneto-hydrodynamic (MHD) code. Finally, we have developed post-processing tools that use detailed tabulated non-LTE data to directly predict experimental observables from simulation output.

36 MATERIALS SCIENCE↗

EUV analysis of an active region

A sequence of extreme-ultraviolet (EUV) spectroheliograms of McMath region No. 10283 were obtained by OSO-6. The lines O VI (1032 A) Mg X (625 A), Si XII (499 A), and Fe XVI (335 A) were used to determine coronal temperatures and densities above the active region. A comparison of theoretical and observed line ratios yielded coronal temperatures of 2.2 to 2.3 million K above the active region and 2.0 to 2.1 million K in the surrounding area. The temperatures derived from ratios involving the O VI intensities are systematically higher than the others. This is attributed to an error in the theoretical O VI intensities. The intensities observed above the limb are compared with intensities predicted by a simple model based on cylindrical geometry. The overall agreement shows that the assumption of an isothermal corona in hydrostatic equilibrium above the active region is a resonable working hypothesis and that the adopted geometrical model for the electron density distribution is adequate.

Raghavan, N.↗

Barium Depletion in Hollow Cathode Emitters

The effect of tungsten erosion, transport and redeposition on the operation of dispenser hollow cathodes was investigated in detailed examinations of the discharge cathode inserts from an 8200 hour and a 30,352 hour ion engine wear test. Erosion and subsequent re-deposition of tungsten in the electron emission zone at the downstream end of the insert reduces the porosity of the tungsten matrix, preventing the ow of barium from the interior. This inhibits the interfacial reactions of the barium-calcium-aluminate impregnant with the tungsten in the pores. A numerical model of barium transport in the internal xenon discharge plasma shows that the barium required to reduce the work function in the emission zone can be supplied from upstream through the gas phase. Barium that flows out of the pores of the tungsten insert is rapidly ionized in the xenon discharge and pushed back to the emitter surface by the electric field and drag from the xenon ion flow. This barium ion flux is sufficient to maintain a barium surface coverage at the downstream end greater than 0.6, even if local barium production at that point is inhibited by tungsten deposits. The model also shows that the neutral barium pressure exceeds the equilibrium vapor pressure of the impregnant decomposition reaction over much of the insert length, so the reactions are suppressed. Only a small region upstream of the zone blocked by tungsten deposits is active and supplies the required barium. These results indicate that hollow cathode failure models based on barium depletion rates in vacuum dispenser cathodes are very conservative.

plasma discharges↗

A general cratering-history model and its implications for the lunar highlands

Through analysis of a large number of Monte Carlo and Markov Chain simulations, a model for determining crater accumulation and crater obliteration histories has been derived. The model generally applies to populations of large craters. It predicts that the following relationships hold for subequilibrium-density crater populations: (1) the more negative the production function's exponent, alpha (N near D super alpha) the lower the crater density at which the population size-frequency distribution will significantly depart from its production function; (2) the more negative the production function's exponent, the less obliteration a crater population will sustain after a set number of impacts. Application of the model to the lunar highlands implies (1) the production function for the large craters is highly structured, resembling the observed size-frequency distribution and not the function N near D to the -2; (2) even the densely cratered highlands have not attained crater saturation or equilibrium. Direct simulations of the highlands' crater population supports the model's implications.

Woronow, A.↗

GEOSH: Ideal Gas Chemical Equation of State

We present the framework and methodology for the new Los Alamos National Laboratory (LANL) G as chemical E quation O f S tate at H igher temperatures code (GEOSH) which aims to accurately model the behavior of chemically complex gaseous mixtures in equilibrium. Assuming the ideal gas approximation, GEOSH leverages the recursive nature of the Saha ionization and molecular equations in order to eliminate the molecular and ionic degrees of freedom, thereby reducing the problem size to the number of atomic species plus one for the free electrons if ions are included. This approach allows the chemical species, both molecular and ionic, of the mixture to be expressed in terms of the abundances of the elemental species. As a result, the GEOSH framework achieves a reduction in computational expense, increased processing speed, and the capability to efficiently model large-scale chemical networks. This report provides the necessary physical background and theoretical foundations for the GEOSH code, accompanied by benchmarking studies.

74 ATOMIC AND MOLECULAR PHYSICS↗

High-Energy Collision of Quarks and Mesons in the Schwinger Model: From Tensor Networks to Circuit QED

With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1 + 1 dimensions. Working in the bosonized formulation of the model and in the thermodynamic limit, we use uniform-matrix-product-state tensor networks to construct multiparticle wave-packet states, evolve them in time, and detect outgoing particles post collision. This facilitates the numerical simulation of scattering experiments in both confined and deconfined regimes of the model at different energies, giving rise to rich phenomenology, including inelastic production of quark and meson states, meson disintegration, and dynamical string formation and breaking. We obtain elastic and inelastic scattering cross sections, together with time-resolved momentum and position distributions of the outgoing particles. Furthermore, we propose an analog circuit-QED implementation of the scattering process that is native to the platform, requires minimal ingredients and approximations, and enables practical schemes for particle wave-packet preparation and evolution. Furthermore, this study highlights the role of classical and quantum simulation in enhancing our understanding of scattering processes in quantum field theories in real time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Distinct Kinetic Signatures of Photodesorption from Metal Nanoparticles

Visible photon fluxes can influence the rate and selectivity of heterogeneously catalyzed reactions on metal nanoparticle surfaces. Models describing the influence of photon fluxes have typically introduced photon flux dependent apparent thermal kinetic parameters (reaction orders, activation energies, binding energies, etc.). This has relied on empirical fitting of reaction rate data, making mechanistic interpretations of how photon fluxes influence elementary step rates challenging and inconsistent with fundamental descriptions of photochemistry on metal surfaces developed from surface science studies. Using the CO adsorption–desorption quasi-equilibrium reaction on Pt/Al 2 O 3 catalysts as a model system, we measured steady state adsorbed CO (CO*) coverages under isothermal and isobaric (1 mbar CO) conditions as a function of temperature (473–573 K) and of 440 nm photon flux ((0.1–5.2) × 10 3 # hv Pt site –1 s –1 ) using in situ IR spectroscopy. Steady state CO* coverage on Pt was photon flux dependent with increasing photon flux causing decreasing coverage, consistent with photons driving CO* desorption rates faster than thermal CO* desorption rates. However, photon flux dependent CO* coverages were essentially temperature independent, inconsistent with models that describe photon effects using perturbations to apparent thermal kinetic parameters. Instead, 120 steady state CO* coverages as a function of temperature and photon flux are quantitatively described by a kinetic model in which the overall desorption rate is a summation of independent thermal and photon induced CO* desorption rates. Site-resolved analysis reveals distinct kinetic parameters for photon driven desorption of CO* from well-coordinated, under-coordinated, and highly under-coordinated Pt sites, with temperature-dependent apparent quantum efficiencies (AQE) consistent with temperature dependence of vibrational quanta distribution of adsorbed CO. The rigorous kinetic rate laws for independent photon and thermal driven pathways allow for predictive modeling of the influence of photon fluxes on the rates of CO* desorption under catalytic conditions. Further, the analysis provides evidence that steady state continuous wave photon fluxes can drive desorption/adsorption reactions on metal surfaces out of thermal equilibrium, reconciling surface science observations of molecular photodesorption with applied catalysis. The work establishes a general kinetic framework to be considered for photon driven processes on metals, and defines catalyst, reaction, and photon flux characteristic design principles for breaking Sabatier limitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Consistent BGK Model with Velocity-Dependent Collision Frequency for Gas Mixtures

Abstract We derive a multi-species BGK model with velocity-dependent collision frequency for a non-reactive, multi-component gas mixture. The model is derived by minimizing a weighted entropy under the constraint that the number of particles of each species, total momentum, and total energy are conserved. We prove that this minimization problem admits a unique solution for very general collision frequencies. Moreover, we prove that the model satisfies an H-Theorem and characterize the form of equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Temporal variations in predictability

Those characteristics which most significantly contribute to temporal variations in error growth are presently examined in light of a large ensemble of predictability runs conducted in the course of a long equilibrium run in a two-level, nonlinear, quasi-geostrophic model which incorporates orography. In the error spectrum thus developed, all scales grow with a similar doubling time until saturation is first reached at the smallest scales. Due to a lag relationship between equilibrium kinetic energy and available potential energy, it is possible to marginally predict times of small and large error growth.

Roads, J. O.↗

Loss of equilibrium and reconnection in tearing of two-dimensional equilibria

Two-dimensional tearinglike behavior is studied in reduced resistive magnetohydrodynamics (MHD) with flux conserving boundary conditions on a rectangular box. The tearinglike perturbations do not destroy the symmetries of the initial state, either discrete or continuous. In such cases, in which the perturbation does not break a symmetry of the equilibrium, linear instability is typically not directly observed. However, there can be a loss of equilibrium associated with the existence of a tearing unstable state. These ideas are illustrated with three examples: a very elongated tokamak, a tokamak with pinching coils to elongate its flux surfaces, and a model for the magnetotail or for solar arcades. The loss of equilibrium is demonstrated by means of a nonlinear energy functional. The importance of the fact that the dynamics shows a loss of equilibrium is that a large amount of free energy can be released, in the form of reconnection, and that there is a possibility of hysteresis.

Finn, John M.↗

The Delplot kinetic method applied to systems with adsorbates: Hydrodeoxygenation of benzofuran on a bimetallic CoPd phosphide catalyst supported on KUSY

The Delplot method provides a means of analyzing conversion and selectivity data to derive a reaction sequence and has been applied so far to gas-phase or liquid-phase species. This study analyses the applicability of the method for catalytic reactions and considers for the first time adsorbed intermediates. The method is applied to a contact time study of the hydrodeoxygenation (HDO) of benzofuran at 0.5 MPa and 350 °C over a catalyst consisting of bimetallic CoPd phosphide supported on a potassium ion-exchanged ultra-stable Y (KUSY) zeolite. Both simple and detailed reaction networks were derived. The simple networks considered only gas-phase species and were modeled by a first-order sequence of steps, whereas the detailed network took into account adsorbed intermediates and was simulated using a rake mechanism. The networks were compared using F-statistics, which accounted for the differences in the number of fitting parameters. The detailed network gave a better fit to the experimental data because it represented a more realistic description of the transformation. A suggested sequence from the Delplot method was consistent with the simple network but not with the detailed network. The lack of applicability of the Delplot analysis to the network with adsorbates was linked to overly large equilibrium constants, a determination supported by Delplot fitting for a model sequence. Further, this study indicated the inapplicability of the Delplot method in determining reaction sequences that involve adsorbed species with large equilibrium constants for formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Numerical experiments in climate stability.

Two semiempirical climate models are formulated as time-dependent problems in order to study the stability of their asymptotic steady state equilibrium solutions to perturbations in internal (in this case, initial) conditions. For fixed external conditions the time-dependent versions of these models exhibit fully transitive behavior to positive perturbations in initial conditions, slight intransivity to negative perturbations up to -18 K, and an ice-covered earth regime is obtained for extremely large negative perturbations in initial temperatures (below -18 K). The parametrization found to be most critical in these models is the albedo-temperature coupling, especially in tropical regions. The temperature albedo parametrization from an intransitive climate model used in a time-dependent form of one of the preceding models is found to be highly sensitive to negative perturbations in both internal and external conditions. Numerical experimentation with these semiempirical models shows the important role of the tropics in maintaining the equilibrium climate and suggests that the radiation balance in equatorial latitudes might have a controlling influence on the equatorward extent of the polar ice cap.

Schneider, S. H.↗

Non-equilibrium ionization in the transition region network

The consequences of the persistent downflow of material within the supergranule network of the sun are examined. An accepted temperature model and two models of velocity fields are used to determine the ion distributions of carbon, nitrogen, and oxygen throughout the transition region and to compare them with equilibrium distributions. Attention is given to how the temperature model must be modified in order to reconcile the computed line intensities with observed intensities; it is shown that a small temperature gradient, and possibly a different pressure distribution, are required. It is demonstrated that the observed downflow is probably adequate to overcome the tendency for thermal diffusion to establish concentration gradients; thus the downflow keeps the atmosphere well mixed.

Francis, M. H.↗

Simulations of vertical displacement oscillatory modes and global Alfvén Eigenmodes in JET geometry

Vertical Displacement Oscillatory Modes (VDOM), with frequency in the Alfvén range, are natural modes of oscillation of magnetically confined laboratory plasmas with elongated cross-section. These axisymmetric modes arise from the interaction between the plasma current, which is in equilibrium with currents flowing in external coils, and perturbed currents induced on a nearby conducting wall. The restoring force exerted by these perturbed currents on the vertical motion of the plasma column leads to its oscillatory behavior. An analytic model for VDOM was proposed based on an idealized 'straight tokamak' equilibrium with uniform equilibrium current density. This article introduces the first numerical simulations of VDOM in a realistic JET tokamak configuration, using the extended-MHD code NIMROD and drawing comparisons with Global Alfvén Eigenmodes (GAE). The results show qualitative agreement with analytic predictions regarding mode frequency and radial structure, supporting the identification of VDOM as a fundamental oscillation mode in tokamak plasmas. VDOM and GAE are modeled in a representative JET discharge, where axisymmetric perturbations with toroidal mode number n = 0 driven unstable by fast ions were observed. The two modes are examined separately using a forced oscillator within the NIMROD code, which enables a comparison of their characteristics and helps identify the experimentally observed mode possibly as a GAE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗