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DOE OSTI2021

Framework for predicting the fractionation of complex liquid feeds via polymer membranes

The separation of complex liquid hydrocarbon mixtures was recently demonstrated using the glassy polymer SBAD-1, showing that small molecule fractionation is possible by such organic membrane materials. Here, in this work, we develop a framework that will enable workable predictions of permeate flux and composition in complex hydrocarbon liquids through intrinsically porous glassy polymers. The predictions are made by incorporating experimentally-derived unary sorption and diffusion parameters in a Maxwell-Stefan framework coupled with multicomponent sorption models and various distinct diffusion phenomena. Across the range of sorption and diffusion phenomena considered, both the conventional Flory-Huggins model and the proposed Langmuir + Flory-Huggins sorption model combined with a simple average guest diffusivity or a more complex free-volume theory-based transport resulted in the lowest prediction error for three chosen multicomponent separations. The proposed Maxwell-Stefan framework simply requires pure component transport parameters to allow a fast approximation of the separation of multicomponent liquid hydrocarbon feeds that can potentially be extended to more complex feeds such as crude oil fractions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Supergranule Diffusion and Active Region Decay

Models of the Sun's magnetic dynamo include turbulent diffusion to parameterize the effects of convective motions on the evolution of the Sun's magnetic field. Supergranules are known to dominate the evolution of the surface magnetic field structure as evidenced by the structure of both the active and quiet magnetic network. However, estimates for the dif hivity attributed to su perymules differ by an order of magnitude from about 100 km sup2/s to more than 1000 km sup2/s. We examine this question of the e i v i t y using three merent approaches. 1) We study the decay of more than 30,000 active regions by determining the rate of change in the sunspot area of each active region from day-to-day. 2) We study the decay of a single isolated active region near the time of solar minimum by examining the magnetic field evolution over five solar rotations fiom SOHOMDI magnetograms obtained at 96-minute intervals. 3) We study the characteristics of supergranules that influence the estimates of their diffusive properties - flow speeds and lifetimes as functions of size - fiom SOHO/MDI Dopplergrams.

Hathaway, David H.↗

DOE OSTI2025

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Unsteady Crystal Growth Due to Step-Bunch Cascading

Based on our experimental findings of growth rate fluctuations during the crystallization of the protein lysozym, we have developed a numerical model that combines diffusion in the bulk of a solution with diffusive transport to microscopic growth steps that propagate on a finite crystal facet. Nonlinearities in layer growth kinetics arising from step interaction by bulk and surface diffusion, and from step generation by surface nucleation, are taken into account. On evaluation of the model with properties characteristic for the solute transport, and the generation and propagation of steps in the lysozyme system, growth rate fluctuations of the same magnitude and characteristic time, as in the experiments, are obtained. The fluctuation time scale is large compared to that of step generation. Variations of the governing parameters of the model reveal that both the nonlinearity in step kinetics and mixed transport-kinetics control of the crystallization process are necessary conditions for the fluctuations. On a microscopic scale, the fluctuations are associated with a morphological instability of the vicinal face, in which a step bunch triggers a cascade of new step bunches through the microscopic interfacial supersaturation distribution.

Vekilov, Peter G.↗

NASA NTRS1990

Steady-state thermal-solutal convection and diffusion in a simulated float zone

Models describing the steady-state thermal diffusion in a pure system, the thermal-solutal diffusion in a binary system, and heat and momentum transverse in a pure system are presented. The geometry of the model is described by a 2D Cartesian coordinate system that is applicable for crystal sheets. The melting, solidifying, and melt/gas interfacial shapes as well as the thermal, flow, and solutal profiles are analytically evaluated as functions of the heat and ambient temperature profiles and material properties. The solution procedure involves a coupled asymptotic/numerical approach which reduces the coupled set of partial differential equations to ordinary type. The results should be applicable in situations where melt flows are not intense enough to change the thermal field in pure systems, or where the physical properties of the melt are such that the convective field is decoupled from the thermal field, the latter being established primarily by diffusion.

Young, G. W.↗

NASA NTRS2000

Nonlinear Shock Acceleration and Photon Emission in Supernova Remnants

We have extended a simple model of nonlinear diffusive shock acceleration (Berezhko & Ellison 1999: Ellison &, Berezhko 1999a) to include the injection and acceleration of electrons and the production of photons from bremsstrahlung, synchrotron, inverse Compton, and pion-decay processes. We argue that, the results of this model, which is simpler to use than more elaborate ones, offer a significant improvement, over test-particle, power-law spectra which are often used in astrophysical applications of diffusive shock acceleration. With an evolutionary supernova remnant (SNR) model to obtain shock parameters as functions of ambient interstellar medium parameters and time, we predict broad-band continuum photon emission from supernova remnants in general, and SN1006 in particular, showing that our results compare well with the more complete time-dependent and spherically symmetric nonlinear model of Berezhko, Ksenofontov, & Petukhov (1999a). We discuss the implications nonlinear shock acceleration has for X-ray line emission, and use our model to describe how ambient conditions determine the TeV/radio flux ratio, an important parameter for gamma-ray observations of radio SNRs.

Ellison, Donald C.↗

DOE OSTI2021

A Study of Ferrocene Diffusion in Toluene/Tween 20/1-Butanol/Water Microemulsions for Redox Flow Battery Applications

Redox flow batteries (RFBs) possess multiple advantages as a flexible energy storage solution. However, RFB researchers are still facing many challenges in finding an appropriate electrolyte. Microemulsions have recently been proposed as a promising alternative RFB electrolyte because of their ability to accommodate organic redox species with fast electron transfer rates that are not soluble in aqueous phase, while still offering the high conductivity of an aqueous salt electrolyte. In this work, we focused on understanding the transport of ferrocene (Fc) in a toluene/Tween 20/1-butanol/water model microemulsion and studied the compositional influence on Fc diffusion. The results show that Fc redistributes among the oil, surfactant, and water microenvironments, and the corresponding diffusion and partition coefficients are quantified. Thus, a tortuous path diffusion model is proposed to describe the mass transport of Fc to an electrode surface. Diffusion coefficients are also obtained by pulsed-field gradient nuclear magnetic resonance (PFG NMR), while the values for Fc diffusion are substantially higher than those from electrochemical measurements, suggesting that they measure samples in different ways. The current contributions from each microenvironment indicate that the Fc permeability is much higher in the oil, even though the electron transfer reaction is likely occurring in the surfactant.

25 ENERGY STORAGE↗

DOE OSTI2025

Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior

Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.

58 GEOSCIENCES↗

DOE OSTI2019

Pushered single shell implosions for mix and radiation trapping studies using high-Z layers on National Ignition Facility

Pushered Single Shells (PSSs) are another approach to Inertial Confinement Fusion implosions that employ high-Z materials in the innermost capsule layer (pusher) as a means to enhance radiation trapping and lower core ignition requirements. However, adding high-Z materials can also increase losses due to mix, provide extra tamping, and make the capsule emission opaque to x-ray diagnostics. The first PSS implosions performed on the National Ignition Facility use plastic ablators with a germanium (Ge) dopant as a high-Z surrogate in the pusher to isolate the effects of high-Z mix and radiation trapping without changing tamping. Using a 2-shock laser pulse, the PSS implosions are designed and symmetrized to reach 3.7 keV core temperatures. A low concentration (2.8%) Ge dopant is added to the innermost layer, and the resulting effects on mix and x-ray opacity are observed. The method of separated reactants is used to infer information about mixing between the deuterated plastic pusher and the capsule fill gas (25% tritium) from the resulting nuclear DT reactions. Radiation transport is studied via capsule emission x-ray spectroscopy and imaging. Both nuclear and x-ray data corroborate the hypothesis that the addition of Ge strongly affects the mix region through radiation losses but has a minimal effect on the core and the warm, unmixed regions. Simulations using diffusive and turbulent mix models agree qualitatively with data, but quantitative agreement may require hybrid mix models that can model the transitional regime between turbulence and diffusion. Simulations matching the observables show increased core radiation trapping when Ge is added.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1983

A multi-spacecraft study of the coronal and interplanetary transport of solar cosmic rays. I, II

The analysis and interpretation of the multiple-spacecraft observations of a collection of flare events in six energy bands between 3 and 60 MeV/nucleon are presented. The longitudinal and radial dependence of the times of maximum flux, the relative maximum fluxes, and the decay constants, are determined; and the propagation model is compared with a simplified single-spacecraft model. The analytical model developed accounts for the effects of diffusion, convection, adiabatic deceleration, and corotation. The intensity time profiles are calculated for hypothetical spacecraft spaced at 60-deg longitude intervals between -120 and 120 deg. It is concluded that the large value of k(IP) (greater than or equal to 6 x 10 to the 21st sq cm/s) indicates the nonnegligibility of focused diffusion in the interplanetary modeling of these events.

Mcguire, R. E.↗

DOE OSTI2017

Evaluation of scenario-specific modeling approaches to predict plane of array solar irradiation

The two main objectives of this study are to evaluate the extent to which the prediction of plane of array irradiance is improved when diffuse radiation is predicted using location-specific regression models developed from onsite measured data as against using generalized models and to estimate the expected uncertainties associated with plane of array irradiance predictions under different data collection scenarios likely to be encountered in practical situations.

Moslehi, Salim↗

NASA NTRS2007

On the Nature of the Variability Power Decay towards Soft Spectral States in X-Ray Binaries. Case Study in Cyg X-1

A characteristic feature of the Fourier Power Density Spectrum (PDS) observed from black hole X-ray binaries in low/hard and intermediate spectral states is a broad band-limited noise, characterized by a constant below some frequency (a "break" frequency) and a power law above this frequency. It has been shown that the variability of this type can be produced by the inward diffusion of the local driving perturbations in a bounded configuration (accretion disk or corona). In the framework of this model, the perturbation diffusion time to is related to the phenomenological break frequency, while the PDS power-law slope above the "break" is determined by the viscosity distribution over the configuration. The perturbation diffusion scenario explains the decay of the power of X-ray variability observed in a number of compact sources (containing black hole and neutron star) during an evolution of theses sources from low/hard to high/soft states. We compare the model predictions with the subset of data from Cyg X-1 collected by the Rossi X-ray Time Explorer (RXTE). Our extensive analysis of the Cyg X-1 PDSs demonstrates that the observed integrated power P(sub x), decreases approximately as a square root of the characteristic frequency of the driving oscillations v(sub dr). The RXTE observations of Cyg X-1 allow us to infer P(sub dr), and t(sub o) as a function of v(sub dr). We also apply the basic parameters of observed PDSs, power-law index and low frequency quasiperiodic oscillations. to infer Reynolds (Re) number from the observations using the method developed in our previous paper. Our analysis shows that Re-number increases from values about 10 in low/hard state to that about 70 during the high/soft state. Subject headings: accretion, accretion disks-black hole physics-stars:individual (Cyg X-1) :radiation mechanisms: nonthermal-physical data and processes

Titarchuk, Lev↗

DOE OSTI2018

Preparation of Diffusion Couples for Irradiation and High Temperature Testing of Representative TRISO PyC/SiC

Understanding the release of fission products from intact tristructural-isotropic (TRISO) coated particle fuel during normal and off-normal service is necessary to ensuring safe and efficient reactor operation. Planar diffusion couples have been fabricated to determine the diffusion kinetics of select fission product species (Ag, Ag+Pd, Eu, and Sr) in pyrocarbon (PyC) and silicon carbide (SiC) materials which are representative of TRISO fuel. Obtaining accurate diffusion coefficients for these systems in representative materials will allow for higher fidelity inputs for fuel performance models. Three different diffusion couple variants have been produced which include a Baseline, PyC, and SiC variant. The Baseline variant serves as an example of representative PyC and SiC layers as the layer properties mimic those found in TRISO fuel from the second Advanced Gas Reactor Fuel Qualification and Development Program. The PyC and SiC variants include variation in the respective layer properties to understand the impact of PyC density and SiC grain size on fission product diffusion. The diffusion couples were designed to allow for exploration of neutron irradiation on diffusion reflecting in reactor behavior as well as high temperature thermal diffusion reflecting diffusive transport during off-normal conditions. The methodology for selecting the diffusion couple design, refinement of the individual variant layer properties, and the complete process for diffusion couple construction are summarized in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1988

Rossby wave activity in a two-dimensional model - Closure for wave driving and meridional eddy diffusivity

A parameterization of the effects of Rossby waves in the middle atmosphere is proposed for use in two-dimensional models. By adding an equation for conservation of Rossby wave activity, closure is obtained for the meridional eddy fluxes and body force due to Rossby waves. Rossby wave activity is produced in a climatological fashion at the tropopause, is advected by a group velocity which is determined solely by model zonal winds, and is absorbed where it converges. Absorption of Rossby wave activity causes both an easterly torque and an irreversible mixing of potential vorticity, represented by the meridional eddy diffusivity, K(yy). The distribution of Rossby wave driving determines the distribution of K(yy), which is applied to all of the chemical constituents. This provides a self-consistent coupling of the wave activity with the winds, tracer distributions and the radiative field. Typical winter stratospheric values for K(yy) of 2 million sq m/sec are obtained. Poleward tracer advection is enhanced and meridional tracer gradients are reduced where Rossby wave activity is absorbed in the model.

Hitchman, Matthew H.↗

NASA NTRS2011

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

A rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for a curved orthogrid panel typical of launch vehicle skin structures. Several test article configurations were produced by adding component equipment of differing weights to the flight-like vehicle panel. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was employed to describe the assumed correlation of phased input sound pressures across the energized panel. This application demonstrates the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software modules developed for the RPTF method can be easily adapted for quick replacement of the diffuse acoustic field with other pressure field models; for example a turbulent boundary layer (TBL) model suitable for vehicle ascent. Wind tunnel tests have been proposed to anchor the predictions and provide new insight into modeling approaches for this type of environment. Finally, component vibration environments for design were developed from the measured and predicted responses and compared with those derived from traditional techniques such as Barrett scaling methods for unloaded and component-loaded panels.

Frady, Gregory P.↗

DOE OSTI2020

Phase-shift speckle-shearing interferometry

We have numerically simulated the process of measuring stress – strain states by the method of speckle-shearing interferometry using the phase-shift technique. A computer model with the possibility of setting its strain and roughness is developed, which includes a model of a diffusely reflecting test object corresponding to the characteristics of a real membrane, as well as a speckle interferometer model that allows speckle interferograms to be obtained for different speckle sizes and angles between interfering beams. The process of reconstructing the object surface topogram from model speckle interferograms by the phase-shift technique is implemented. Using the developed models, a two-dimensional shearogram are obtained, which is a derivative of the strain field of a circular membrane. Comparison of the results of numerical simulation with experimental data shows that the differences (rms deviations) do not exceed 0.02 μm. It is also shown that the error of interferogram reconstruction by the phase-shift technique increases significantly when the test object strains exceed 12 μm. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Assessment of Accident Dose Models Used at the Savannah River Site

AXAIRQ, PUFF-PLUME, and MACCS2 are available for atmosphere modeling of accidental releases at the Savannah River Site (SRS) by qualified users. All models assume Gaussian diffusion and use site-specific or user-specified meteorological data to estimate downwind doses. However, each model was developed, maintained and applied for different purposes for use at SRS. This report briefly describes the lineage of, highlights the differing assumptions for, and compares some results from each model. The report is not intended to be an exhaustive evaluation and/or comparison of the models but to document the capabilities and assumptions of the models to gain perspective on how the models differ.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1992

Numerical simulation of conservation laws

A new numerical framework for solving conservation laws is being developed. This new approach differs substantially from the well established methods, i.e., finite difference, finite volume, finite element and spectral methods, in both concept and methodology. The key features of the current scheme include: (1) direct discretization of the integral forms of conservation laws, (2) treating space and time on the same footing, (3) flux conservation in space and time, and (4) unified treatment of the convection and diffusion fluxes. The model equation considered in the initial study is the standard one dimensional unsteady constant-coefficient convection-diffusion equation. In a stability study, it is shown that the principal and spurious amplification factors of the current scheme, respectively, are structurally similar to those of the leapfrog/DuFort-Frankel scheme. As a result, the current scheme has no numerical diffusion in the special case of pure convection and is unconditionally stable in the special case of pure diffusion. Assuming smooth initial data, it will be shown theoretically and numerically that, by using an easily determined optimal time step, the accuracy of the current scheme may reach a level which is several orders of magnitude higher than that of the MacCormack scheme, with virtually identical operation count.

Chang, Sin-Chung↗