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DOE OSTI2022

Passive and active peer effects in the spatial diffusion of residential solar panels: A case study of the Las Vegas Valley

This research analyzes the role of peer influences on the adoption of residential rooftop solar photovoltaic panels (PV) within the context of the Diffusion of Innovation Theory. PV literature indicates that adopters are influenced by word of mouth (WOM) information exchange with peers, i.e., active peer effects, while other studies suggest that living near households with visible rooftop PV installations influences adoption, i.e., passive peer effects. We bridge the gap in this literature by conducting a mixed methods analysis. We develop and administer a survey to Las Vegas Valley (LVV) residents to identify current and potential PV adopters' perceptions of peer-effects and consumer intention variables. We conduct a spatial analysis of Google's Project Sunroof data to identify LVV neighborhoods in the later stages of the PV diffusion process, i.e., those with the highest PV adoption rates. Key results show that current PV adopters living in early diffusion areas report significantly higher active and passive peer effects compared to adopters in later diffusion areas. Potential adopters in later diffusion areas report higher passive peer effects than those in early diffusion areas. Overall, because LVV has a low PV adoption rate (<3%), short term strategies aimed at increasing PV adoption should emphasize WOM active peer effects. Here, we caution against long-term green marketing strategies focusing solely on peer-effects as the PV market matures.

14 SOLAR ENERGY↗

NASA NTRS1972

Sources, losses, and transport of magnetospherically trapped particles.

Trapping, pseudo-trapping, and non-trapping regions within an observed magnetospheric configuration are described. Time averaged proton and electron distributions and available data concerning the alpha particle distribution within the trapping and pseudo-trapping regions are presented. A review of the observational evidence leading to the identification of major sources, losses, and transport of magnetospherically trapped particles is given. Conclusions are summarized and additional suggestions offered on these factors for inner and outer zone protons and electrons. One general result of this review is that much is now known of source, loss, and transport processes, although specific experiments and calculations must still be done. It is shown that the inclusion of pitch angle diffusion processes within the magnetosphere significantly alters the concept of stable trapping and allows a consistent quiescent description of outer zone electrons to be formulated from energies of a few tens of kilovolts to several MeV.

Williams, D. J.↗

NASA NTRS1979

The Jovian magnetodisk

Magnetic field measurements made by the vector helium magnetometers on board Pioneers-10 and 11 reveal the existence of a current sheet (thickness of about 2 Jupiter radii) carrying an eastward current. Self-consistent studies of the current sheet show that the magnitude of the current is of the order of 0.01/Am and that the current is carried by a hot (T greater than 1 keV) plasma, the density of which varies between 1 cu cm at 30 Jupiter radii to 100 cu cm at 80 Jupiter radii. The current sheet is warped azimuthally and parallel to the magnetic dipole equator. The existence of an azimuthal field component indicates a poloidal plasma flow transporting some 10 to the 29th ions per second from Jupiter into the outer magnetosphere. It is shown that, if the outer magnetosphere is in a steady state, this plasma must be transported outward within the current sheet by a diffusion process which is faster than the one responsible for particle transport in the inner magnetosphere but slower than Bohm diffusion.

Goertz, C. K.↗

DOE OSTI2017

On the Chemical Mixing Induced by Internal Gravity Waves

Detailed modeling of stellar evolution requires a better understanding of the (magneto)hydrodynamic processes that mix chemical elements and transport angular momentum. Understanding these processes is crucial if we are to accurately interpret observations of chemical abundance anomalies, surface rotation measurements, and asteroseismic data. Here, we use two-dimensional hydrodynamic simulations of the generation and propagation of internal gravity waves in an intermediate-mass star to measure the chemical mixing induced by these waves. We show that such mixing can generally be treated as a diffusive process. We then show that the local diffusion coefficient does not depend on the local fluid velocity, but rather on the wave amplitude. We then use these findings to provide a simple parameterization for this diffusion, which can be incorporated into stellar evolution codes and tested against observations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Diffusion of ring current particles by low-frequency long-wavelength electrostatic oscillations.

The diffusion of charged particles by randomly fluctuating low-frequency long-wavelength electrostatic oscillations in the magnetosphere is investigated as a possible mechanism for transporting ring current particles. The diffusion process is assumed to preserve the first adiabatic invariant. The magnetosphere is represented by a simple model with cylindrical geometry. In the model the ionospheres are assumed to be perfectly conducting and the ring current is assumed to have a Maxwellian distribution of velocities. The electrostatic oscillations are treated as natural modes of the magnetospheric cavity which are driven by variations in the electric potential on the magnetopause. It is concluded that diffusion of ring current protons by this process is not important in the magnetosphere.

Maggs, J. E.↗

DOE OSTI2022

Stochastic Modeling in a Multimaterial Continuum Mixture Shock Physics Code

Stochastic modelling approaches are presented to capture random effects at multiple time and length scales. Random processes that occur at the microscale produce nondeterministic effects at the macroscale. Here we present three stochastic modeling approaches that describe random processes at microscopic length scales and map these processes to the macroscopic length scale. The first stochastic modeling approach is based upon a particle based numerical technique to solve a Stochastic Differential Equation (SDE) using an arbitrary diffusion process to capture random processes at the microstructural level. The second approach prescribes a Probability Density Function (PDF) for the drift and diffusion of the random variable derived using the forward and backward Kolmogorov equations. This method requires mean and drift evolution PDF transport equations. The third approach is the coupling of multiple random variables which are dependent on each other. The relationship of the PDFs and a coupling function, known as a copula, produces a Joint Probability Density Function (JPDF). These stochastic modeling approaches are implemented into a Multiple Component (MC) shock physics computational code and used to model statistical fracture and reactive flow applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Co-Based superalloy morphology evolution: A phase field study based on experimental thermodynamic and kinetic data

Cobalt-based superalloys with two phase $\gamma$/$\gamma '$ microstructures offer great promise as candidates for next-generation high-temperature alloys for applications, such as turbine blades. It is essential to understand the thermodynamic and kinetic factors that influence the microstructural evolution of these alloys in order to optimize the alloy compositions and processing steps with a goal to improve their coarsening, creep and rafting behavior. We are using a continuum phase field approach to study the diffusion process and to predict the equilibrium shapes of Co-Al-W $\gamma '$ precipitates. In order to obtain quantitatively predictive capabilities, we extract chemical free energies for the $\gamma$/$\gamma '$ phases based on CALculation of PHAse Diagrams (CALPHAD) thermodynamic data and diffusion mobilities for Co alloys based on CALPHAD kinetic data. We also use experimental or first-principles data for other quantities, such as misfit strain and interface information, for the parameterization of our model. A particular focus of our study is to understand how different energy balances, misfit strain and kinetics affect the coarsening and rafting behavior of $\gamma '$ precipitates, and the sensitivity of the final precipitate shape to materials parameters. Here, we find that the equilibrium shape of the precipitate results from a delicate competition between chemical, interfacial, and elastic energies, and it is very sensitive to changes in model parameters. Here, we examine how modeling input parameters affect the equilibrium shape of precipitates and relate these parameters to experimentally available values.

36 MATERIALS SCIENCE↗

DOE OSTI2017

High efficiency screen-printed n-type silicon solar cell using co-diffusion of APCVD boron emitter and POCl 3 back surface field

We present the fabrication and analysis of Passivated Emitter and Rear Totally Diffused (PERT) solar cells on n-type silicon using a co-diffusion process. In a single high temperature step, a BSG/SiO x stack deposited by APCVD and a POCl 3 back surface field diffuse into the wafer to form the boron doped emitter and phosphorus doped back surface field. The SiO x layer on top of BSG acts as a masking layer to prevent cross-doping of phosphorus as well as a blocking layer for boron out-diffusion. This resulted in an initial sheet resistance of 76 Ω with good uniformity and a final p + emitter sheet resistance of 97 Ω after boron rich layer removal. Additionally, bulk lifetime was investigated before and after the high temperature step that resulted in an increase from 1.2 ms to 1.5 ms due to a POCl 3 gettering effect. Finally, a peak cell efficiency of 20.3% was achieved and each recombination component in terms of saturation current density was calculated and analyzed to understand the cell for further efficiency enhancement.

14 SOLAR ENERGY↗

NASA NTRS1983

The relationship between Saturn kilometric radiation and the solar wind

Voyager spacecraft radio, interplanetary plasma, and interplanetary magnetic field data are used to show that large amplitude fluctuations in the power generated by the Saturn kilometric radio emission are best correlated with solar wind ram pressure variation. In all, thirteen solar wind quantities previously found important in driving terrestrial magnetospheric substorms and other auroral processes were examined for evidence of correlations with the Saturn radio emission. The results are consistent with hydromagnetic wave or eddy diffusion processes driven by large scale solar wind pressure changes at Saturn's dayside magnetopause.

Desch, M. D.↗

NASA NTRS1983

The relationship between Saturn kilometric radiation and the solar wind

Desch, M. D.↗

DOE OSTI2018

Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite

We present a combined experimental and theoretical study of the self-diffusion of ammonia on exfoliated graphite. Using neutron time-of-flight spectroscopy we are able to resolve the ultrafast diffusion process of adsorbed ammonia, NH 3 , on graphite. Together with van der Waals corrected density functional theory calculations we show that the diffusion of NH 3 follows a hopping motion on a weakly corrugated potential energy surface with an activation energy of about 4 meV which is particularly low for this type of diffusive motion. The hopping motion includes further a significant number of long jumps and the diffusion constant of ammonia adsorbed on graphite is determined with D = 3.9•10 -8 m 2 /s at 94 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Bayesian uncertainty quantification of tristructural isotropic particle fuel silver release: Decomposing model inadequacy plus experimental noise and parametric uncertainties

Tristructural isotropic (TRISO) particle fuel is one of the most promising fuel concepts enabling high temperature and high burnup reactor operation. One dominant source of radioactivity released from the TRISO particles is silver (Ag), which is subject to a high release fraction and long decay life compared to other fission products. Previous modeling efforts using the fuel performance code BISON indicated nonnegligible uncertainties in modeling the diffusion process of fission products in TRISO compared to the Advanced Gas Reactor experiments. The overall uncertainties observed when modeling the fission product diffusion can result from uncertainties in model parameters, noisy experimental measurements, and deficiencies in the developed models. The three types of underlying uncertainties have not yet been properly quantified in open literature. Here, this paper presents the Bayesian uncertainty quantification (UQ) using massively parallelizable Markov chain Monte Carlo samplers. The uncertainties due to model parameters, model inadequacy, and experimental measurement noise are quantified, with the σ term used to represent the sum of the model inadequacy and measurement noise uncertainties. It is worth noting that this is the first time the σ term is inferred for nuclear fuel experiments, as compared to using prescribed values for uncertainty quantification in previous work. The parallelizable Markov chain Monte Carlo samplers efficiently infer the model parameters and the σ term, giving insight into physical parameters like diffusion coefficients and the combined model discrepancy and measurement noise. A subsequent forward uncertainty quantification (UQ) is also performed based on the calibration results to generate more accurate predictions of the Ag release. The model inadequacy plus experimental noise is the most dominant source of uncertainty compared to the parametric uncertainty. All the UQ analyses presented in this work are based on the second series of the irradiation experiments in the Advanced Gas Reactor program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1979

Semiconductor technology program. Progress briefs

The current status of NBS work on measurement technology for semiconductor materials, process control, and devices is reported. Results of both in-house and contract research are covered. Highlighted activities include modeling of diffusion processes, analysis of model spreading resistance data, and studies of resonance ionization spectroscopy, resistivity-dopant density relationships in p-type silicon, deep level measurements, photoresist sensitometry, random fault measurements, power MOSFET thermal characteristics, power transistor switching characteristics, and gross leak testing. New and selected on-going projects are described. Compilations of recent publications and publications in press are included.

Bullis, W. M.↗

DOE OSTI2024

Using Active Learning to Rapidly Develop Machine Learned Diffusion Coefficients of CO 2 Conversion Reagents in Metal–Organic Frameworks

Here, we used a combined molecular dynamics/active learning (AL) approach to create machine learning models that can predict the diffusion coefficient of epichlorohydrin and chloropropene carbonate, the reactant and product of a common CO 2 cycloaddition reaction, in metal–organic frameworks (MOFs). Nanoporous MOFs are effective catalysts for the cycloaddition of CO 2 to epoxides. The diffusion rates within nanoporous catalysts can control the rate of reaction as the reactants and products must diffuse to the active sites within the MOF and then out of the nanoporous material for reusability. However, the diffusion process is routinely ignored when searching for new materials in catalytic applications. Here we verified improvement during the AL process by consistently tracking metrics on the same groups of MOFs to ensure consistency. Metal identity was found to have little impact on diffusion rates, while structural features like pore limiting diameter act as a threshold where a minimum value is needed for high diffusion rates. We identified the MOFs with the highest epichlorohydrin and chloropropene carbonate diffusion coefficients which can be used for further studies of reaction energetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Extended families of critical and stationary droplets for nonequilibrium phase transitions in spatially discrete bistable systems

Bistable nonequilibrium systems are realized in catalytic reaction-diffusion processes, biological transport and regulation, spatial epidemics, etc. Behavior in spatially continuous formulations, described at the mean-field level by reaction-diffusion type equations (RDEs), often mimics that of classic equilibrium van der Waals type systems. When accounting for noise, similarities include a discontinuous phase transition at some value, p eq , of a control parameter, p , with metastability and hysteresis around p eq . For each p , there is a unique critical droplet of the more stable phase embedded in the less stable or metastable phase which is stationary (neither shrinking nor growing), and with size diverging as p → p eq . Spatially discrete analogs of these mean-field formulations, described by lattice differential equations (LDEs), are more appropriate for some applications, but have received less attention. It is recognized that LDEs can exhibit richer behavior than RDEs, specifically propagation failure for planar interphases separating distinct phases. Herein, we show that this feature, together with an orientation dependence of planar interface propagation also deriving from spatial discreteness, results in the occurrence of entire families of stationary droplets. The extent of these families increases approaching the transition and can be infinite if propagation failure is realized. In addition, there can exist a regime of generic two-phase coexistence where arbitrarily large droplets of either phase always shrink. Such rich behavior is qualitatively distinct from that for classic nucleation in equilibrium and spatially continuous nonequilibrium systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

MOSCATO Development and Integration in Fiscal Year 2023

In FY23, significant developments were made to the MOSCATO code package, enhancing its capabilities in many aspects. The improvements and advancements can be summarized as follows: Code Restructuring: The MOSCATO code underwent a restructuring process, enabling both Nek5000 and NekRS to share the same interface when using MOSCATO. This integration facilitates smoother interactions between the different modules and streamlines the overall simulation process. Automatic Domain Extension: To allow simulations to propagate over longer time frames, an automatic domain extension capability was added to the metal diffusion module. This enhancement enables more accurate and reliable simulations of diffusion processes, especially in scenarios with extended time requirements. Expanded Corrosion Reactions: The updated MOSCATO package now includes additional reactions that contribute to corrosion. This addition enhances the code’s ability to model corrosion effects more comprehensively, providing a more realistic representation of the systems being studied. Example Case Setup: To assist users and showcase MOSCATO’s capabilities, we developed example cases for various applications. Notably, we created example cases for thermal cells and corrosion loops. These pre-configured cases allow users to get started quickly and effectively with their simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1992

Anomalous plasma diffusion and the magnetopause boundary layer

An overview of the current state of anomalous diffusion research at the magnetopause and its role in the formation of the magnetopause boundary layer is presented. Plasma wave measurements in the boundary layer indicate that most of the relevant unstable wave modes contribute negligibly to the diffusion process at the magnetopause under magnetically undisturbed northward IMF conditions. The most promising instability is the lower hybrid drift instability, which may yield diffusion coefficients of the right order if the highest measured wave intensities are assumed. It is concluded that global stationary diffusion due to wave-particle interactions does not take place at the magnetopause. Microscopic wave-particle interaction and anomalous diffusion may contribute to locally break the MD frozen-in conditions and help in transporting large amounts of magnetosheath plasma across the magnetospheric boundary.

Treumann, Rudolf A.↗

DOE OSTI2019

FVCOM-plume – A Three-dimensional Lagrangian Outfall Plume Dilution and Transport Model for Dynamic Tidal Environments: Model Development

Although numerous steady-state effluent plume dilution models are in use, their application in tidal environments remains a challenge. Three-dimensional dynamic circulation models are also inadequate, often due to the lack of required resolution and simplifying assumptions. To overcome these limitations, we present FVCOM-plume—an outfall plume dilution and transport model that operates within the Finite Volume Coastal Ocean Model (FVCOM) framework. It provides simultaneous inclusion of near-field dilution and far-field plume transport processes. The near-field is based on UM3 model using Lagrangian Control Volume approach to compute buoyant plume trajectory and dilution from multiport diffusers. The far-field uses neutrally buoyant particles with point masses and the random walk method to solve unsteady advection-diffusion processes. A density kernel approach is used to compute concentrations at point locations and analyze far-field plume characteristics. The results demonstrate the ability of FVCOM-plume to simultaneously capture near-field and far-field effluent plume dynamics in tidal environments.

Plume Dilution Models↗