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All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Stellar model chromospheres. II - Procyon /F5 IV-V/

Derivation of a model for the chromosphere and upper photosphere of Procyon (F5 IV-V) based on calibrated observations of the K and 8542-A lines of Ca II, the k(2796-A) line of Mg II, and the K-line wings. The feasibility of this model synthesis approach to derive a preliminary model chromosphere is demonstrated despite the lack of spatial and spectral resolution associated with solar chromospheric studies. The proposed upper photosphere model is very similar to the radiative equilibrium Procyon model of Strom and Kurucz (1966), while the proposed chromospheric model is similar to the quiet solar chromosphere temperature distribution of Shine (1973) in the 6000 to 8000 K range.

Ayres, T. R.↗
NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗
NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO) [1,2,3]. PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) [4] CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) [5] program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield [6]. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem [7]. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Thermal Protection Systems↗
DOE OSTI2021

In situ synchrotron diffraction and modeling of non-equilibrium solidification of a MnFeCoNiCu alloy

The solidification mechanism and segregation behavior of laser-melted Mn 35 Fe 5 Co 20 Ni 20 Cu 20 was firstly investigated via in situ synchrotron x-ray diffraction at millisecond temporal resolution. The transient composition evolution of the random solid solution during sequential solidification of dendritic and interdendritic regions complicates the analysis of synchrotron diffraction data via any single conventional tool, such as Rietveld refinement. Therefore, a novel approach combining a hard-sphere approximation model, thermodynamic simulation, thermal expansion measurement and microstructural characterization was developed to assist in a fundamental understanding of the evolution of local composition, lattice parameter, and dendrite volume fraction corresponding to the diffraction data. This methodology yields self-consistent results across different methods. Via this approach, four distinct stages were identified, including: (I) FCC dendrite solidification, (II) solidification of FCC interdendritic region, (III) solid-state interdiffusion and (IV) final cooling with marginal diffusion. It was found out that in Stage I, Cu and Mn were rejected into liquid as Mn 35 Fe 5 Co 20 Ni 20 Cu 20 solidified dendritically. During Stage II, the lattice parameter disparity between dendrite and interdendritic region escalated as Cu and Mn continued segregating into the interdendritic region. After complete solidification, during Stage III, the lattice parameter disparity gradually decreases, demonstrating a degree of composition homogenization. The volume fraction of dendrites slightly grew from 58.3 to 65.5%, based on the evolving composition profile across a dendrite/interdendritic interface in diffusion calculations. Postmortem metallography further confirmed that dendrites have a volume fraction of 64.7 ± 5.3% in the final microstructure.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Investigation of Non-Equilibrium Radiation for Earth Entry

For Earth re-entry at velocities between 8 and 11.5 km/s, the accuracy of NASA's computational uid dynamic and radiative simulations of non-equilibrium shock layer radiation is assessed through comparisons with measurements. These measurements were obtained in the NASA Ames Research Center's Electric Arc Shock Tube (EAST) facility. The experiments were aimed at measuring the spatially and spectrally resolved radiance at relevant entry conditions for both an approximate Earth atmosphere (79% N2 : 21% O2 by mole) as well as a more accurate composition featuring the trace species Ar and CO2 (78.08% N2 : 20.95% O2 : 0.04% CO2 : 0.93% Ar by mole). The experiments were configured to target a wide range of conditions, of which shots from 8 to 11.5 km/s at 0.2 Torr (26.7 Pa) are examined in this paper. The non-equilibrium component was chosen to be the focus of this study as it can account for a significant percentage of the emitted radiation for Earth re-entry, and more importantly, non-equilibrium has traditionally been assigned a large uncertainty for vehicle design. The main goals of this study are to present the shock tube data in the form of a non-equilibrium metric, evaluate the level of agreement between the experiment and simulations, identify key discrepancies and to examine critical aspects of modeling non-equilibrium radiating flows. Radiance pro les integrated over discreet wavelength regions, ranging from the Vacuum Ultra Violet (VUV) through to the Near Infra-Red (NIR), were compared in order to maximize both the spectral coverage and the number of experiments that could be used in the analysis. A previously defined non-equilibrium metric has been used to allow comparisons with several shots and reveal trends in the data. Overall, LAURA/HARA is shown to under-predict EAST by as much as 40% and over-predict by as much as 12% depending on the shock speed. DPLR/NEQAIR is shown to under-predict EAST by as much as 50% and over-predict by as much as 20% depending on the shock speed. The one standard deviation scatter in the EAST results was calculated to be 31%. An estimate for the upper bound of the absolute error in wall-directed heat flux was calculated. Below 9 km/s, where the relative difference is large, the absolute error in radiative heat flux due to non-equilibrium models is estimated to be less then 1 W/sq cm. At the highest shock speed of 11 km/s, the error in non-equilibrium is estimated to be less than 20 W/sq cm.

Shock Tube↗
NASA NTRS1987

Model for determining vapor equilibrium rates in the hanging drop method for protein crystal growth

An engineering analysis of the rate of evaporation of solvent in the hanging drop method of protein crystal growth is presented. Results are applied to 18 drop and well arrangements commonly encountered in the laboratory. The chemical nature of the salt, drop size and shape, drop concentration, well size, well concentration, and temperature are taken into account. The rate of evaporation increases with temperature, drop size, and the salt concentration difference between the drop and the well. The evaporation in this model possesses no unique half-life. Once the salt in the drop achieves 80 percent of its final concentration, further evaporation suffers from the law of diminishing returns.

Baird, James K.↗
NASA NTRS2005

Nebula Models of Non-Equilibrium Mineralogy: Wark-Lovering Rims

Introduction: The meteorite record contains several examples of minerals that would not persist if allowed to come to equilibrium with a cooling gas of solar composition. This includes all minerals in CAIs and AOAs. Their survival is generally ascribed to physical removal of the object from the gas (isolation into a large parent object, or ejection by a stellar wind), but could also result from outward radial diffusion into cooler regions, which we discuss here. Accretion of CAIs into planetesimals has also been relied on to preserve them against loss into the sun. However, this suggestion faces several objections. Simple outward diffusion in turbulence has recently been modeled in some detail, and can preserve CAIs against loss into the sun [2]. Naturally, outward radial diffusion in turbulence is slower than immediate ejection by a stellar wind, which occurs on an orbital timescale. Here we ask whether these different transport mechanisms can be distinguished by nonequilibrium mineralogy, which provides a sort of clock. Our application here is to one aspect of CAI mineralogy - the Wark-Lovering rims (WLR); even more specifically, to alteration of one layer in the WLR sequence from melilite (Mel) to anorthite (An).

Cuzzi, J. N.↗
DOE OSTI2026

A kinetic model for simulating non-equilibrium mass transport in oxides applied to hematite growth under irradiation

We propose an approach to simulating the dynamic evolution and transport of charged point defects within and through the oxide scales that form during corrosion. The method follows the cluster dynamics formalism widely adopted for radiation damage in solids, which can apply in both quasi-static and far from equilibrium conditions, such as in radiation environments. By treating each charged defect as a cluster of an atomic defect and associated unit charges, the proposed model flexibly allows charge state transitions and shifts in the Fermi level by absorption and emission of charge carriers from point defects in a reaction network with rates constrained by local equilibrium. Applying this model to hematite predicts changes in self-diffusion and oxidation kinetics in irradiation environments, surprisingly showing reduced oxidation rates in many conditions, despite enhanced self-diffusion. In conclusion, the origin of this effect lies in a change in Fermi level induced by excess vacancies formed under irradiation, which in turn suppresses the transport of cation interstitials which facilitate hematite growth.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Using Radiative Convective Equilibrium to Explore Clouds and Climate in the Community Atmosphere Model

Abstract Characteristics of, and fundamental differences between, the radiative‐convective equilibrium (RCE) climate states following the Radiative‐Convective Equilibrium Model Intercomparison Project (RCEMIP) protocols in the Community Atmosphere Model version 5 (CAM5) and version 6 (CAM6) are presented. This paper explores the characteristics of clouds, moisture, precipitation and circulation in the RCE state, as well as the tropical response to surface warming, in CAM5 and CAM6 with different parameterizations. Overall, CAM5 simulates higher precipitation rates that result in larger global average precipitation, despite lower outgoing longwave radiation compared to CAM6. Differences in the structure of clouds, particularly the amount and vertical location of cloud liquid, exist between the CAM versions and can, in part, be related to distinct representations of shallow convection and boundary layer processes. Both CAM5 and CAM6 simulate similar peaks in cloud fraction, relative humidity, and cloud ice, linked to the usage of a similar deep convection parameterization. These anvil clouds rise and decrease in extent in response to surface warming. More generally, extreme precipitation, aggregation of convection, and climate sensitivity increase with warming in both CAM5 and CAM6. This analysis provides a benchmark for future studies that explore clouds, convection, and climate in CAM with the RCEMIP protocols now available in the Community Earth System Model. These results are discussed within the context of realistic climate simulations using CAM5 and CAM6, highlighting the usefulness of a hierarchical modeling approach to understanding model and parameterization sensitivities to inform model development efforts.

Reed, Kevin A.↗
DOE OSTI2022

Surrogate models for plasma displacement and current in 3D perturbed magnetohydrodynamic equilibria in tokamaks

Abstract A numerical database of over one thousand perturbed three-dimensional (3D) equilibria has been generated, constructed based on the MARS-F (Liu et al 2000 Phys. Plasmas 7 3681) computed plasma response to the externally applied 3D field sources in multiple tokamak devices. Perturbed 3D equilibria with the n = 1–4 ( n is the toroidal mode number) toroidal periodicity are computed. Surrogate models are created for the computed perturbed 3D equilibrium utilizing model order reduction (MOR) techniques. In particular, retaining the first few eigenstates from the singular value decomposition (SVD) of the data is found to produce reasonably accurate MOR-representations for the key perturbed quantities, such as the perturbed parallel plasma current density and the plasma radial displacement. SVD also helps to reveal the core versus edge plasma response to the applied 3D field. For the database covering the conventional aspect ratio devices, about 95% of data can be represented by the truncated SVD-series with inclusion of only the first five eigenstates, achieving a relative error (RE) below 20%. The MOR-data is further utilized to train neural networks (NNs) to enable fast reconstruction of perturbed 3D equilibria, based on the two-dimensional equilibrium input and the 3D source field. The best NN-training is achieved for the MOR-data obtained with a global SVD approach, where the full set of samples used for NN training and testing are stretched and form a large matrix which is then subject to SVD. The fully connected multi-layer perceptron, with one or two hidden layers, can be trained to predict the MOR-data with less than 10% RE. As a key insight, a better strategy is to train separate NNs for the plasma response fields with different toroidal mode numbers. It is also better to apply MOR and to subsequently train NNs separately for conventional and low aspect ratio devices, due to enhanced toroidal coupling of Fourier spectra in the plasma response in the latter case.

3D equilibrium↗
NASA NTRS1990

CO fundamental lines - Indicators for inhomogeneous atmospheres in cool stars

Carbon monoxide fundamental lines near 4.7 microns are employed to probe the thermal structure of the atmospheres of cool stars. A new non-LTE radiation transfer code is used to analyze high-resolution infrared CO line spectra and derive observation-based stellar atmosphere models. The main results are: (1) the CO-based models developed here deviate strongly from previously published models based on UV/visible observations; (2) varying degrees of agreement between the CO empirical models and predictions based on theoretical radiative-equilibrium atmosphere models are found; and (3) the parameter used to quantify this agreement is anticorrelated with the magnitude of chromospheric activity in the observed stars. These results suggest thermally bifurcated upper atmospheres as the standard case for cool stars.

Wiedemann, Guenter↗
NASA NTRS2019

Martian Magma Evolution from Olivine-Hosted Melt Inclusions in Shergottites Using MELTS Models

Shergottites, the largest martian meteorite group, come from at least two geochemically different source reservoirs i.e. incompatible trace element (ITE)-depleted and enriched. The depleted shergottites are thought to be derived from an ITE-depleted mantle reservoir, while enriched shergottites are thought to be derived from an ITE-enriched mantle reservoir that represents late stage residual melt from a magma ocean or interaction with martian crust. Moreover, the martian crust is distinct from shergottites, by being highly oxidized, distinctly ITE-enriched, and older. The link between the crust and shergottite compositions is poorly understood. Here we model shergottite differentiation to resolve the origin of enriched shergottites and why the bulk martian crust is compositionally distinct from shergottites. Early formed olivine-hosted melt inclusions can provide primary melt composition from which the parental magma had crystallized and also information at different stages of crystallization during parent magma differentiation that leads to shergottite magma evolution as well as crustal contribution assessment. We analyzed olivine-hosted melt inclusions of two enriched poikilitic shergottites for their major, minor and trace element concentrations using electron microprobe and laser ablation ICP-MS. We corrected the melt inclusion compositions for post-entrapment re-equilibration with their host olivine. To comprehend the crystallization sequence of these rocks and whether the melt entrapment is consistent with the crystallization, we use MELTS models for equilibrium and fractional crystallization. The results of these models suggest that all the melts were trapped in a closed system progressive crystallization at 1150-1210 ⁰C within 1 kbar to 1 bar pressure that is equivalent to <8.5 km, implying melt entrapment without any additional exogenous materials.

Ferdous, J.↗
DOE OSTI2023

Design of Multi-Stage Solvent Extraction Process for Separation of Rare Earth Elements

Flowsheet design and stage determination for the separation of rare earth elements (REEs) using solvent extraction (SX) is a challenging task because of the chemical similarity of the REEs. Low separation factors between the elements and complex equilibrium chemistry provide unique challenges to designing an efficient flowsheet for the separation of elements. The multi-stage nature of the SX process adds further complexity, making the assessment of products for a proposed design and stage combination difficult. Therefore, to develop a SX flowsheet, it is essential to quantify the performance for various design and separation conditions. This paper attempts to address the challenge by utilizing an equilibrium and process modeling approach. Results from a bench-scale study performed on a 10 g/L rare earth salt mixture were used in studying the extraction/stripping behavior and developing equilibrium models. DEHPA with TBP as a phase modifier was used as an extractant, while hydrochloric acid was utilized as a stripping agent. The results obtained were used in developing extraction/stripping models, which were integrated into a process framework of a SX train in a Matlab/Simulink environment. The models were programmed as a function block routine and used for developing a flowsheet, which was simulated for differing separation and design conditions. To identify optimum stage combinations, a particle swarm optimization (PSO) routine was developed and implemented for each SX train. Recovery and purity of elements of interest were used as objective function criteria. The stage combination leading to the minimization of the objective function was used to identify the optimum stage combination for a series of SX trains to attempt a balance of purity and recovery. The models and optimization method were implemented to separate a feed mixture containing REEs, which indicated that 99.52 and 85.41 percent purity is achievable for Yttrium and Lanthanum separation using 8-12-3 and 10-3-5 stage combination for loading, scrubbing, and striping. The model also indicated difficult separability between neodymium, praseodymium, and cerium.

Srivastava, Vaibhav (ORCID:0000000212645987)↗
DOE OSTI2024

Microscopic modeling of direct pre-equilibrium emission: Impact on exclusive and inclusive (n, x n) and fission channels

We report on a microscopic modeling of the first order of multistep direct emission based on one phonon excitations, given by the QRPA model, and an effective in-medium nucleon nucleon interaction, described within the JLM folding model. The results of our coupled channels framework for deformed target are illustrated in the case of low energy discrete state excitations in 152 Sm. Pre-equilibrium predictions and their impact on inclusive and exclusive (n,xn) cross sections and fission cross sections are discussed for actinides. We discuss the importance of i) collective excitations to describe the neutron emission spectra and of ii) spin distribution of the residual nucleus formed after the neutron pre-equilibrium emission, that is a key ingredient to model the residual nucleus decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Chaotic and integrable magnetic fields in one-dimensional hybrid Vlasov–Maxwell equilibria

The construction of kinetic equilibrium states is important for studying stability and wave propagation in collisionless plasmas. Thus, many studies over the past decades have been focused on calculating Vlasov–Maxwell equilibria using analytical and numerical methods. However, the problem of kinetic equilibrium of hybrid models is less studied, and self-consistent treatments often adopt restrictive assumptions ruling out cases with irregular and chaotic behaviour, although such behaviour is observed in spacecraft observations of space plasmas. In this paper, we develop a one-dimensional (1-D), quasineutral, hybrid Vlasov–Maxwell equilibrium model with kinetic ions and massless fluid electrons and derive associated solutions. The model allows for an electrostatic potential that is expressed in terms of the vector potential components through the quasineutrality condition. The equilibrium states are calculated upon solving an inhomogeneous Beltrami equation that determines the magnetic field, where the inhomogeneous term is the current density of the kinetic ions and the homogeneous term represents the electron current density. We show that the corresponding 1-D system is Hamiltonian, with position playing the role of time, and its trajectories have a regular, periodic behaviour for ion distribution functions that are symmetric in the two conserved particle canonical momenta. For asymmetric distribution functions, the system is nonintegrable, resulting in irregular and chaotic behaviour of the fields. The electron current density can modify the magnetic field phase space structure, inducing orbit trapping and the organization of orbits into large islands of stability. Thus, the electron contribution can be responsible for the emergence of localized electric field structures that induce ion trapping. We also provide a paradigm for the analytical construction of hybrid equilibria using a rotating two-dimensional harmonic oscillator Hamiltonian, enabling the calculation of analytic magnetic fields and the construction of the corresponding distribution functions in terms of Hermite polynomials.

Kaltsas, Dimitrios A. (ORCID:0000000300769015)↗
NASA NTRS2011

Non-Equilibrium Turbulence and Two-Equation Modeling

Two-equation turbulence models are analyzed from the perspective of spectral closure theories. Kolmogorov theory provides useful information for models, but it is limited to equilibrium conditions in which the energy spectrum has relaxed to a steady state consistent with the forcing at large scales; it does not describe transient evolution between such states. Transient evolution is necessarily through nonequilibrium states, which can only be found from a theory of turbulence evolution, such as one provided by a spectral closure. When the departure from equilibrium is small, perturbation theory can be used to approximate the evolution by a two-equation model. The perturbation theory also gives explicit conditions under which this model can be valid, and when it will fail. Implications of the non-equilibrium corrections for the classic Tennekes-Lumley balance in the dissipation rate equation are drawn: it is possible to establish both the cancellation of the leading order Re1/2 divergent contributions to vortex stretching and enstrophy destruction, and the existence of a nonzero difference which is finite in the limit of infinite Reynolds number.

Rubinstein, Robert↗
DOE OSTI2020

Quantum Accurate Prediction of Plutonium–Plutonium Dihydride Phase Equilibrium Using a Lattice Gas Model

Plutonium-based materials are vital for use as nuclear fuels and as portable power sources for space vehicles. However, elucidating their sensitivity to hydriding corrosion represents an extreme challenge because of the toxicity of Pu as well as their anomalous magnetic properties. In this work, we develop a lattice gas model of plutonium–plutonium dihydride (Pu–PuH 2 ) phase equilibrium that retains the accuracy of density functional theory, while yielding many orders of magnitude improvement in computational efficiency. Using Monte Carlo and free-energy sampling algorithms, we compute a number of Pu–PuH 2 equilibrium properties that are difficult to probe experimentally, including equilibrium pressures and phase compositions and the PuH 2 heat of formation. In conclusion, our method will have particular impact on these types of materials studies, where there is a strong need for computationally efficient approaches to bridge time and length scale gaps between quantum calculations and experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗