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DOE OSTI2014

Evaluation of the toroidal torque driven by external non-resonant non-axisymmetric magnetic field perturbations in a tokamak

The toroidal torque driven by external non-resonant magnetic perturbations (neoclassical toroidal viscosity) is an important momentum source affecting the toroidal plasma rotation in tokamaks. The well-known force-flux relation directly links this torque to the non-ambipolar neoclassical particle fluxes arising due to the violation of the toroidal symmetry of the magnetic field. Here, a quasilinear approach for the numerical computation of these fluxes is described, which reduces the dimension of a standard neoclassical transport problem by one without model simplifications of the linearized drift kinetic equation. The only limiting condition is that the non-axisymmetric perturbation field is small enough such that the effect of the perturbation field on particle motion within the flux surface is negligible. Therefore, in addition to most of the transport regimes described by the banana (bounce averaged) kinetic equation also such regimes as, e.g., ripple-plateau and resonant diffusion regimes are naturally included in this approach. Based on this approach, a quasilinear version of the code NEO-2 [W. Kernbichler et al., Plasma Fusion Res. 3, S1061 (2008).] has been developed and benchmarked against a few analytical and numerical models. Results from NEO-2 stay in good agreement with results from these models in their pertinent range of validity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1987

A probabilistic model of brittle crack formation

Probability of a brittle crack formation in an elastic solid with fluctuating strength is considered. A set Omega of all possible crack trajectories reflecting the fluctuation of the strength field is introduced. The probability P(X) that crack penetration depth exceeds X is expressed as a functional integral over Omega of a conditional probability of the same event taking place along a particular path. Various techniques are considered to evaluate the integral. Under rather nonrestrictive assumptions, the integral is reduced to solving a diffusion-type equation. A new characteristic of fracture process, 'crack diffusion coefficient', is introduced. An illustrative example is then considered where the integration is reduced to solving an ordinary differential equation. The effect of the crack diffusion coefficient and of the magnitude of strength fluctuations on probability density of crack penetration depth is presented. Practical implications of the proposed model are discussed.

Chudnovsky, A.↗

DOE OSTI2013

Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson-Nernst-Planck Model

This paper presents a generalized modified Poisson–Nernst–Planck (MPNP) model derived from first principles based on excess chemical potential and Langmuir activity coefficient to simulate electric double-layer dynamics in asymmetric electrolytes. The model accounts simultaneously for (1) asymmetric electrolytes with (2) multiple ion species, (3) finite ion sizes, and (4) Stern and diffuse layers along with Ohmic potential drop in the electrode. It was used to simulate cyclic voltammetry (CV) measurements for binary asymmetric electrolytes. The results demonstrated that the current density increased significantly with decreasing ion diameter and/or increasing valency |z i | of either ion species. By contrast, the ion diffusion coefficients affected the CV curves and capacitance only at large scan rates. Dimensional analysis was also performed, and 11 dimensionless numbers were identified to govern the CV measurements of the electric double layer in binary asymmetric electrolytes between two identical planar electrodes of finite thickness. A self-similar behavior was identified for the electric double-layer integral capacitance estimated from CV measurement simulations. Two regimes were identified by comparing the half cycle period τ CV and the “RC time scale” τ RC corresponding to the characteristic time of ions’ electrodiffusion. For τ RC ← τ CV , quasi-equilibrium conditions prevailed and the capacitance was diffusion-independent while for τ RC → τ CV , the capacitance was diffusion-limited. The effect of the electrode was captured by the dimensionless electrode electrical conductivity representing the ratio of characteristic times associated with charge transport in the electrolyte and that in the electrode. The model developed here will be useful for simulating and designing various practical electrochemical, colloidal, and biological systems for a wide range of applications.

Wang, Hainan↗

DOE OSTI2021

NRC Multiphysics Analysis Capability Deployment FY21: Part 3

This report details the progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Support for Advanced Non-Light Water Reactors.” The deliverables completed for this report are: Deliverable 1c: the capability to model gas mixtures was added to Pronghorn. A test problem mimicking the conditions achieved in a depressurized loss of forced cooling (DLOFC) event was solved with both RELAP-5 and Pronghorn. Pronghorn employed a finite vol ume method with the Kurganov-Tadmor discretization. The comparison between the mass fraction spatial profiles computed with RELAP-5 and Pronghorn clearly shows the presence of numerical artifacts (i.e., overly diffusive behavior at low Mach numbers). We confirmed that the problem disappears at higher Mach numbers. We recommend future work on the implementation of a low Mach finite volume formulation to better treat low Mach number problems. Deliverable 2a: we demonstrated two approaches to model the radiation/conduction/natural convection heat transfer across a stagnant gas for the PBMR-400 design using Pronghorn. The first approach is based on the net radiation method, which relies on the computation of view factors with the Multiphysics Object-Oriented Simulation Environment (MOOSE) ray tracing capability. The second method is a traditional thermal resistance approach. The test problems include both 2D and 3D geometries. In all cases, the results show very good agreement during a DLOFC transient. This confirms that the faster thermal resistance method produces solutions that are equivalent to the net radiation method for this geometry. Deliverable 3d: we demonstrated the use of the advection kernel for the delayed neutron precursor equation in Griffin with a 2D MSFR model. The results appear physical but further verification is recommended. We also recommend the addition of conjugate heat transfer to compute the temperatures and model the thermomechanic behavior of the reflectors and other structures. Significant memory and performance issues were encountered in the 3D axisymmetric model. Future work is recommended in this area. Task 8g: this task allows multidimensional MOOSE applications to be coupled to system codes (RELAP-7 and SAM). We implemented a faster multiphysics iteration coupling algorithm, which provides an overall 6× acceleration of the 3D-1D coupling of the core multidi- mensional fluid flow solver and the 1D primary and secondary loop model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2004

Numerical Simulation of Nanostructure Growth

Nanoscale structures, such as nanowires and carbon nanotubes (CNTs), are often grown in gaseous or plasma environments. Successful growth of these structures is defined by achieving a specified crystallinity or chirality, size or diameter, alignment, etc., which in turn depend on gas mixture ratios. pressure, flow rate, substrate temperature, and other operating conditions. To date, there has not been a rigorous growth model that addresses the specific concerns of crystalline nanowire growth, while demonstrating the correct trends of the processing conditions on growth rates. Most crystal growth models are based on the Burton, Cabrera, and Frank (BCF) method, where adatoms are incorporated into a growing crystal at surface steps or spirals. When the supersaturation of the vapor is high, islands nucleate to form steps, and these steps subsequently spread (grow). The overall bulk growth rate is determined by solving for the evolving motion of the steps. Our approach is to use a phase field model to simulate the growth of finite sized nanowire crystals, linking the free energy equation with the diffusion equation of the adatoms. The phase field method solves for an order parameter that defines the evolving steps in a concentration field. This eliminates the need for explicit front tracking/location, or complicated shadowing routines, both of which can be computationally expensive, particularly in higher dimensions. We will present results demonstrating the effect of process conditions, such as substrate temperature, vapor supersaturation, etc. on the evolving morphologies and overall growth rates of the nanostructures.

Hwang, Helen H.↗

DOE OSTI2014

Characterizing the structure of diffuse emission in Hi-GAL maps

We present a study of the structure of the Galactic interstellar medium (ISM) through the Δ-variance technique, related to the power spectrum and the fractal properties of infrared/submillimeter maps. Through this method, it is possible to provide quantitative parameters, which are useful for characterizing different morphological and physical conditions, and better constraining the theoretical models. In this respect, the Herschel Infrared Galactic Plane Survey, carried out at five photometric bands from 70 to 500 μm, constitutes a unique database for applying statistical tools to a variety of regions across the Milky Way. In this paper, we derive a robust estimate of the power-law portion of the power spectrum of four contiguous 2° × 2° Hi-GAL tiles located in the third Galactic quadrant (217° ≲ ℓ ≲ 225°, –2° ≲ b ≲ 0°). The low level of confusion along the line of sight, testified by CO observations, makes this region an ideal case. We find very different values for the power spectrum slope from tile to tile but also from wavelength to wavelength (2 ≲ β ≲ 3), with similarities between fields attributable to components located at the same distance. Thanks to comparisons with models of turbulence, an explanation of the determined slopes in terms of the fractal geometry is also provided, and possible relations with the underlying physics are investigated. In particular, an anti-correlation between ISM fractal dimension and star formation efficiency is found for the two main distance components observed in these fields. A possible link between the fractal properties of the diffuse emission and the resulting clump mass function is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Transient Kinetic Experiments within the High Conversion Domain: The Case of Ammonia Decomposition

In the development of catalytic materials, a set of standard conditions is needed where the kinetic performance of many samples can be compared. This can be challenging when a sample set covers a broad range of activity. Precise kinetic characterization requires uniformity in the gas and catalyst bed composition. This limits the range of convecting devices to low conversion (generally <20%). While steady-state kinetics offer a snapshot of conversion, yield and apparent rates of the slow reaction steps, transient techniques offer much greater detail of rate processes and hence more information as to why certain catalyst compositions offer better performance. In this work, transient experiments in two transport regimes are compared: an advecting differential plug flow reactor (PFR) and a pure-diffusion temporal analysis of products (TAP) reactor. The decomposition of ammonia was used as a model reaction to test three simple materials: polycrystalline iron, cobalt and a bimetallic preparation of the two. These materials presented a wide range of activity and it was not possible to capture transient information in the advecting device for all samples at the same conditions while ensuring uniformity. We push the boundary for the theoretical estimates of uniformity in the TAP device and find reliable kinetic measurement up to 90% conversion. However, what is more advantageous from this technique is the ability to observe the time-dependence of the reaction rate rather than just singular points of conversion and yield. For example, on the iron sample we observed reversible adsorption of ammonia and on cobalt materials we identify two routes for hydrogen production. From the time-dependence of reactants and product, the dynamic accumulation was calculated. This was used to understand the atomic distribution of H and N species regulated by the surface of different materials. When ammonia was pulsed at 550 °C, the surface hydrogen/nitrogen, (H/N), ratios that evolved for Fe, CoFe and Co were 2.4, 0.25 and 0.3 respectively. This indicates that iron will store a mixture of hydrogenated species while materials with cobalt will predominantly store NH and N. While much is already known about iron, cobalt and ammonia decomposition, the goal of this work was to demonstrate new tools for comparing materials over a wider window of conversion and with much greater kinetic detail. As a result, this provides an approach for detailed kinetic discrimination of more complex industrial samples beyond conversion and yield.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Nucleation and structural growth of cluster crystals

We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n = 4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with multiply occupied lattice sites. Here, we investigate the microscopic mechanisms that lead to the formation of cluster crystals from a supercooled liquid in the low-temperature region of the phase diagram. Using molecular dynamics and umbrella sampling, we calculate the free energy as a function of the size of the largest crystalline nucleus in the system, and compare our results with predictions from classical nucleation theory. Employing bond-order parameters based on a Voronoi tessellation to distinguish different crystal structures, we analyze the average composition of crystalline nuclei. We find that even for conditions where a multiply occupied fcc crystal is the thermodynamically stable phase, the nucleation into bcc cluster crystals is strongly preferred. Furthermore, we study the particle mobility in the supercooled liquid and in the cluster crystal. In the cluster crystal, the motion of individual particles is captured by a simple reaction-diffusion model introduced previously to model the kinetics of hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Experimental and Computational Study of Trapped Vortex Combustor Sector Rig with Tri-pass Diffuser

The Trapped Vortex Combustor (TVC) potentially offers numerous operational advantages over current production gas turbine engine combustors. These include lower weight, lower pollutant emissions, effective flame stabilization, high combustion efficiency, excellent high altitude relight capability, and operation in the lean burn or RQL (Rich burn/Quick mix/Lean burn) modes of combustion. The present work describes the operational principles of the TVC, and provides detailed performance data on a configuration featuring a tri-pass diffusion system. Performance data include EINOx (NO(sub x) emission index) results for various fuel-air ratios and combustor residence times, combustion efficiency as a function of combustor residence time, and combustor lean blow-out (LBO) performance. Computational fluid dynamics (CFD) simulations using liquid spray droplet evaporation and combustion modeling are performed and related to flow structures observed in photographs of the combustor. The CFD results are used to understand the aerodynamics and combustion features under different fueling conditions. Performance data acquired to date are favorable in comparison to conventional gas turbine combustors. Further testing over a wider range of fuel-air ratios, fuel flow splits, and pressure ratios is in progress to explore the TVC performance. In addition, alternate configurations for the upstream pressure feed, including bi-pass diffusion schemes, as well as variations on the fuel injection patterns, are currently in test and evaluation phases.

Hendricks, Robert C.↗

DOE OSTI2020

An open source fast fluid dynamics model for data center thermal management

Although computational fluid dynamics (CFD) has been widely adopted to improve data center thermal management, the high computational demand limits its applications, such as multivariate optimal design and operation. Fast fluid dynamics (FFD), which has been applied for fast airflow simulation, shows great potential. However, few research applied FFD for optimal design and operation of data center thermal management. This research improves the FFD model for data centers and conducts a comprehensive evaluation and demonstration. First, the FFD model is improved by solving the advection and diffusion equations together using an upwind scheme instead of a semi-Lagrangian advection solver in the conventional FFD model. Second, new features for data centers are added, such as a pressure correction method to simulate plenum airflow and dynamic boundary conditions for IT racks. The new FFD model is first validated with two indoor environment cases and the results show that the new FFD model has slightly better overall prediction accuracy and faster speed compared to the conventional FFD model. It is also observed that both FFD models achieve acceptable accuracy, except for a few localized disparities with experimental data, which might be due to simplified handling of turbulence viscosity near the boundaries. Furthermore, validation with a real data center shows that the FFD model achieves a similar level of accuracy as CFD when compared to the experimental measurements with some level of uncertainties. It is then demonstrated for data center optimal design and operation, which saves 53.4–58.8% of annual energy while still meeting the thermal requirements. In conclusion, with a much faster speed and comparable accuracy compared to CFD, the FFD model parallelized on a graphics processing unit is promising for practical model-based data center early design and operation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Soil Respiration Response to Rainfall Modulated by Plant Phenology in a Montane Meadow, East River, Colorado, USA

Soil respiration is a primary component of the terrestrial carbon cycle. However, predicting the response of soil respiration to climate change remains a challenge due to the complex interactions between environmental drivers, especially plant phenology, temperature, and soil moisture. In this study, we use a 1-D diffusion-reaction model to calculate depth-resolved CO 2 production rates from soil CO 2 concentrations and surface efflux observations in a subalpine meadow in the East River watershed, CO. Modeled rates are compared to in situ soil temperature and moisture conditions and MODIS satellite enhanced vegetation index (EVI) representing plant phenology across three hydrologically distinct growing seasons from 2016-2018. While soil respiration correlated with temperature on diel timescales (p<0.05), seasonal variability was dominated by soil moisture and plant phenology (p<0.05). We observed significant respiration increases in response to precipitation events; however, magnitude and duration were significantly higher in 2017 than 2016 despite similar wetting characteristics. Based on MODIS EVI, we suggest the respiration response to rainfall is controlled by plant phenology, which in turn reflects the capacity of plants to respond to precipitation via increased photosynthesis and autotrophic respiration, behavior that is not captured in typical soil respiration pulse models. Projected changes in montane climate such as earlier snowmelt and prolonged fore-summer drought may decrease soil respiration fluxes by decreasing the overlap between peak productivity and the summer monsoon. Lastly, we observed significant late-season CO 2 fluxes from the deep sub-soil (>165 cm) that support growing evidence for the importance of sub-soil processes in driving integrated respiration fluxes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Spherical and sessile droplet dynamics by fluctuating hydrodynamics

We simulate the mesoscopic dynamics of droplets formed by phase-separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in contact with a solid surface are studied. Our model combines a Cahn–Hilliard formulation with incompressible fluctuating hydrodynamics; for sessile droplets, the fluid–solid contact angle is specified as a boundary condition. Deterministic simulations with an applied body force are used to measure the droplets' mobility from which a diffusion coefficient is obtained using the Einstein relation. Stochastic simulations are independently used to obtain a diffusion coefficient from a linear fit of the variance of a droplet's position with time. In some scenarios, these two measurements give the same value but not in the case of a spherical droplet initialized near a slip wall or in the case of sessile droplets with large contact angles (≥90°) on both slip and no-slip surfaces.

Bell, John B↗

DOE OSTI2013

Online quantitative analysis of multispectral images of human body tissues

A method is developed for online monitoring of structural and morphological parameters of biological tissues (haemoglobin concentration, degree of blood oxygenation, average diameter of capillaries and the parameter characterising the average size of tissue scatterers), which involves multispectral tissue imaging, image normalisation to one of its spectral layers and determination of unknown parameters based on their stable regression relation with the spectral characteristics of the normalised image. Regression is obtained by simulating numerically the diffuse reflectance spectrum of the tissue by the Monte Carlo method at a wide variation of model parameters. The correctness of the model calculations is confirmed by the good agreement with the experimental data. The error of the method is estimated under conditions of general variability of structural and morphological parameters of the tissue. The method developed is compared with the traditional methods of interpretation of multispectral images of biological tissues, based on the solution of the inverse problem for each pixel of the image in the approximation of different analytical models. (biomedical optics)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Q3 Report for FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment

This report describes the work and activities carried out towards the completion of each of the following milestones in FY25 Q3: 1. Demonstrate workflow for generating self-consistent CESOL plasma profiles + first wall and divertor loading prediction and generate the CAT plasma and neutron loading needed for further engineering analysis. • Benchmark between two first wall heat flux mapping methods, identify importance of various heat flux sources and physics impact of using fully coupled CESOL vs post-analysis evaluation. 2. Generate medium fidelity parametrized CAD. • Generate parametrized CAD components for the CAT example case via either user-defined modules called within the geometry generation or by defeatured/parametrized CAD, including DCLL blanket matched to divertor boundary and magnets. Define materials, labels, and boundary conditions for passing the mesh to CFD tools. 3. Demonstrate multiphysics magnet analysis. • Demonstrate magnet analysis workflow called from the FREDA workflow, and 4. Demonstrate nuclear analysis. • Add model to OpenFOAM and/or other codes possibly including Diablo to account for tritium diffusion in solids.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1974

Stagnation and downstream viscous shock-layer solutions with radiation and coupled ablation injection

This paper describes a rigorous viscous shock-layer analysis for investigating high energy equilibrium flow fields about blunt axisymmetric bodies. The analysis includes radiation transfer, mass injection, diffusion, and viscous effects. Radiation transfer is calculated with a nongray radiation model that accounts for line and continuum radiation. The analysis can treat all levels of blowing for both stagnation and downstream flow. Results are presented for selected earth entry conditions that demonstrate the essential features of this analysis. Particular emphasis is given to the effects of mass injection on stagnation and downstream flow. Results for both specified and coupled ablation injection are presented.

Moss, J. N.↗

NASA NTRS1980

Application of a Galerkin finite element method to atmospheric transport problems

Numerical simulation of the movement of a contaminant within the atmosphere presents difficulties due to the multidimensionality of the problem and the fact that the horizontal transport is usually convection dominated, that the boundary conditions are mixed, and that both slow and fast atmospheric chemical reactions can be important. In this study, numerical experiments using a Crank-Nicolson Galerkin finite element method to solve the time-dependent partial differential equations demonstrate the applicability and accuracy of this method for the variety of conditions encountered in atmospheric pollutant modeling. The Crank-Nicolson Galerkin method using piecewise linear, piecewise cubic Hermite polynomials, and upwind finite elements is shown to accurately model the pure convection of initial wave forms. Numerical results studying the interactions of convection, diffusion, chemical reaction, pollutant removal, and the effects of contaminant emission source strength, source location and multiple sources are also presented.

Carmichael, G. R.↗

NASA NTRS1989

Analysis of models for two solution crystal growth problems

Two diffusive solution crystal growth models are considered which are characterized by two phases separated by an interface, a lack of convective mixing in either phase, and the presence of diffusion components differing widely in diffusivity. The first model describes precipitant-driven solution crystal growth and the second model describes a hanging drop evaporation problem. It is shown that for certain proteins sharp concentration gradients may develop in the drop during evaporation, while under the same conditions the concentrations of other proteins remain uniform.

Fehribach, Joseph D.↗

NASA NTRS1990

Solar cycle variation of thermospheric nitric oxide at solstice

A coupled, two-dimensional, chemical-diffusive model of the thermosphere is used to study the role of solar activity in the global distribution of nitric oxide. The model calculates self-consistently the zonally averaged temperature, circulation, and composition for solstice under solar maximum and solar minimum conditions. A decrease of the NO density by a factor of three to four in the E region is predicted from solar maximum to solar minimum. It is found that the main features of the overall morphology and the changes induced by the solar cycle are well reproduced in the model, although some details are not satisfactorily predicted. The sensitivity of the NO distribution to eddy transport and to the quenching of metastable N(2D) atoms by atomic oxygen is also described.

Gerard, J.-C.↗