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DOE OSTI2020

Weakening aerosol direct radiative effects mitigate climate penalty on Chinese air quality

Future climate change may worsen air quality in many regions. However, evaluations of this ‘climate penalty’ on air quality have typically not assessed the radiative effects of changes in short-lived aerosols. Additionally, China’s clean air goals will decrease pollutant emissions and aerosol loadings, with concomitant weakening of aerosol feedbacks. In this work, we assess how such weakened aerosol direct effects alter the estimates of air pollution and premature mortality in China attributable to mid-century climate change under Representative Concentration Pathway 4.5. We found that weakening aerosol direct effects cause boundary layer changes that facilitate diffusion. This reduces air-pollution exposure (~4% in fine particulate matter) and deaths (13,800 people per year), which largely offset the additional deaths caused by greenhouse gas-dominated warming. These results highlight the benefits of reduced pollutant emissions through weakening aerosol direct effects and underline the potential of pollution control measures to mitigate climate penalties locked in by greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Simple, Tough, and Effective Porous Coating for Anti-Corrosion Application

This presentation discusses how a change in polymeric binder, the material used for assembling hydrophobic nanoparticles into a porous structure, led to better mechanical toughness and a simpler fabrication process based on 100% commercially available components. Most importantly, the optimized porous coating can reduce the corrosion rate by two orders of magnitude (0.003 mm/year) due to higher diffusion barrier based on a more resistant tortuous diffusion path. The combination of simplicity, toughness, effectiveness, and scalability greatly enhanced the prospect of commercializing this technology as an internal anti-corrosion coating for natural gas pipelines.

internal corrosion↗

NASA NTRS1975

On the use of the earth resources technology satellite /LANDSAT-1/ in optical oceanography

Observations of the Gulf Stream System in the Gulf of Mexico were obtained in synchronization with LANDSAT-1. Computer enhanced images, which are necessary to extract useful oceanic information, show that the current can be observed by color (diffuse radiance) or sea state (specular radiance) effects associated with the cyclonic boundary even in the absence of a surface thermal signature. The color effect relates to the spectral variations in the optical properties of the water and its suspended particles, and is studied by radiative transfer theory. Significant oceanic parameters identified are: the probability of forward scattering, and the ratio of scattering to total attenuation. Several spectra of upwelling diffuse light are computed as a function of the concentration of particles and yellow substance.

Maul, G. A.↗

NASA NTRS1983

An EBIC equation for solar cells

When an electron beam of a scanning electron microscope (SEM) impinges on an N-P junction, the generation of electron-hole pairs by impact ionization causes a characteristic short circuit current I(sc) to flow. The I(sc), i.e., EBIC (electron beam induced current) depends strongly on the configuration used to investigate the cell's response. In this paper the case where the plane of the junction is perpendicular to the surface is considered. An EBIC equation amenable to numerical computations is derived as a function of cell thickness, source depth, surface recombination velocity, diffusion length, and distance of the junction to the beam-cell interaction point for a cell with an ohmic contact at its back surface. It is shown that the EBIC equation presented here is more general and easier to use than those previously reported. The effects of source depth, ohmic contact, and diffusion length on the normalized EBIC characteristic are discussed.

Luke, K. L.↗

NASA NTRS1971

Development of lithium diffused radiation resistant solar cells, part 2

The work performed to investigate the effect of various process parameters on the performance of lithium doped P/N solar cells is described. Effort was concentrated in four main areas: (1) the starting material, (2) the boron diffusion, (3) the lithium diffusion, and (4) the contact system. Investigation of starting material primarily involved comparison of crucible grown silicon (high oxygen content) and Lopex silicon (low oxygen content). In addition, the effect of varying growing parameters of crucible grown silicon on lithium cell output was also examined. The objective of the boron diffusion studies was to obtain a diffusion process which produced high efficiency cells with minimal silicon stressing and could be scaled up to process 100 or more cells per diffusion. Contact studies included investigating sintering of the TiAg contacts and evaluation of the contact integrity.

Payne, P. R.↗

DOE OSTI2024

Ion diffusion retarded by diverging chemical susceptibility

Abstract For first-order phase transitions, the second derivatives of Gibbs free energy (specific heat and compressibility) diverge at the transition point, resulting in an effect known as super-elasticity along the pressure axis, or super-thermicity along the temperature axis. Here we report a chemical analogy of these singularity effects along the atomic doping axis, where the second derivative of Gibbs free energy (chemical susceptibility) diverges at the transition point, leading to an anomalously high energy barrier for dopant diffusion in co-existing phases, an effect we coin as super-susceptibility. The effect is realized in hydrogen diffusion in vanadium dioxide (VO 2 ) with a metal-insulator transition (MIT). We show that hydrogen faces three times higher energy barrier and over one order of magnitude lower diffusivity when it diffuses across a metal-insulator domain wall in VO 2 . The additional energy barrier is attributed to a volumetric energy penalty that the diffusers need to pay for the reduction of latent heat. The super-susceptibility and resultant retarded atomic diffusion are expected to exist universally in all phase transformations where the transformation temperature is coupled to chemical composition, and inspires new ways to engineer dopant diffusion in phase-coexisting material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Effects of ionizing radiation on cryogenic infrared detectors

The Diffuse Infrared Background Experiment (DIRBE) is one of three experiments to be carried aboard the Cosmic Background Explorer (COBE) satellite scheduled to be launched by NASA on a Delta rocket in 1989. The DIRBE is a cryogenic absolute photometer operating in a liquid helium dewar at 1.5 K. Photometric stability is a principal requirement for achieving the scientific objectives of this experiment. The Infrared Astronomy Satellite (IRAS), launched in 1983, which used detectors similar to those in DIRBE, revealed substantial changes in detector responsivity following exposure to ionizing radiation encountered on passage through the South Atlantic Anomaly (SAA). Since the COBE will use the same 900 Km sun-synchronous orbit as IRAS, ionizing radiation-induced performance changes in the detectors were a major concern. Here, ionizing radiation tests carried out on all the DIRBE photodetectors are reported. Responsivity changes following exposure to gamma rays, protons, and alpha particle are discussed. The detector performance was monitored following a simulated entire mission life dose. In addition, the response of the detectors to individual particle interactions was measured. The InSb photovoltaic detectors and the Blocked Impurity Band (BIB) detectors revealed no significant change in responsivity following radiation exposure. The Ge:Ga detectors show large effects which were greatly reduced by proper thermal annealing.

Moseley, S. H.↗

DOE OSTI2025

Cosmic-ray transport in inhomogeneous media

A theory of cosmic-ray transport in multiphase diffusive media is developed, with the specific application to cases in which the cosmic-ray diffusion coefficient has large spatial fluctuations that may be inherently multiscale. We demonstrate that the resulting transport of cosmic rays is diffusive in the long-time limit, with an average diffusion coefficient equal to the harmonic mean of the spatially varying diffusion coefficient. Thus, cosmic-ray transport is dominated by areas of low diffusion even if these areas occupy a relatively small, but not infinitesimal, fraction of the volume. On intermediate time-scales, the cosmic rays experience transient effective subdiffusion, as a result of low-diffusion regions interrupting long flights through high-diffusion regions. In the simplified case of a two-phase medium, we show that the extent and extremity of the subdiffusivity of cosmic-ray transport is controlled by the spectral exponent of the distribution of patch sizes of each of the phases. We finally show that, despite strongly influencing the confinement times, the multiphase medium is only capable of altering the energy dependence of cosmic-ray transport when there is a moderate (but not excessive) level of perpendicular diffusion across magnetic-field lines.

Astronomy and Astrophysics↗

NASA NTRS1994

Effects of heavy-element settling on solar neutrino fluxes and interior structure

We consider the effects of gravitational settling of both He and heavier elements on the predicted solar neutrino fluxes and interior sound speed and density profiles. We find that while the structural changes that result from the inclusion of both He and heavy-element settling are only slightly larger than the changes resulting from the inclusion of He settling alone, the additional increases in expected neutrino fluxes are of comparable size. Our preferred model with both He and heavy-element settling has neutrino count rates of 9.0 SNU for Cl-37 detectors and 137 SNU for Ga-71 detectors, as compared to 7.1 and 127 SNU for a comparable model without any diffusive separation, or 8.0 and 132 SNU for a model that includes He settling alone. We suggest that the correction factors by which the predicted neutrino fluxes of solar models calculated without including the effects of diffusion should be multiplied are 1.25 +/- 0.08 for Cl detectors, 1.07 +/- 0.02 for Ga detectors, and 1.28 +/- 0.09 for the B-8 flux (1 sigma errors). Comparison of internal sound speed and density profiles strongly suggests that the additional changes in calculated p-mode oscillation frequencies due to the inclusion of heavy-element settling will be small compared to the changes that result from He settling alone, especially for the higher degree modes. All models with diffusive separation give much better agreement with the observed depth of the convection zone than do nondiffusive models. The model that includes both He and heavy-element settling requires an initial He mass fraction Y = 0.280 and has a surface He abundance of Y = 0.251 at the solar age.

Proffitt, Charles R.↗

DOE OSTI2026

Reaction Diffusion Modelling of 3D Pillar Electrodes in Single-Catalyst CO 2 Reduction Cascades

Effective electrochemical CO 2 reduction to liquid fuels requires that the local catalytic environment facilitates the desired reactivity, yet a microscopic understanding of this environment is difficult to achieve from experiment alone. In this work, a 3D reaction-diffusion model was developed to explore the effects of electrode surface area and local geometry on the performance of a heterogeneous catalyst that performs a two-step CO 2 reduction cascade reaction to CO and then CH 3 OH under aqueous conditions. Kinetic parameters for the model were inspired by experimental results using a cobalt phthalocyanine (CoPc) catalyst. Three-dimensional architectures composed of arrays of square pillars with varying dimensions and either smooth or periodically modulated surfaces were tested, revealing the extent to which geometry modulates the performance of the cascade reactions. Although structural variations modulate local concentration gradients, we find that electrochemically active surface area predominantly governs the overall cascade reaction. Moreover, the results suggest that supersaturation of CO, with concentrations up to ten-fold higher than the equilibrium solubility limit, might be critical for more efficient conversion to CH 3 OH. For any given geometry, the spatially averaged ratio of [CO] to [CO 2 ] is dictated by the electrochemically active surface area and determines the yield of CH 3 OH. For a fixed surface area, geometries that spatially confine the electrolyte yield moderate local [CO] to [CO 2 ] ratios within small volumes. In contrast, less confining geometries result in a broader distribution of local ratios spread over larger volumes, with both configurations yielding the same spatially averaged [CO] to [CO 2 ] ratio. These insights provide valuable design principles—highlighting the critical importance of surface area and possibly CO supersaturation—for engineering advanced electrode architectures that leverage intermediate trapping and CO supersaturation to enhance overall performance in tandem CO 2 reduction systems.

COMSOL↗

DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Understanding and Controlling the Formation of Nonradiative Defects in Blue Organic Triplet Emitters

Phosphorescent organic light-emitting devices (PHOLEDs) suffer from destructive molecular processes due to triplet-polaron and triplet-triplet annihilation. These processes are energetically driven and hence are particularly active in decreasing the lifetime of blue PHOLEDs. It has recently been shown that increasing triplet radiative rates via the Purcell effect effectively extends the device operational lifetime by reducing the triplet radiative lifetime, thus decreasing their density and the probability of triplet-annihilation reactions. We provide an analytical framework using Marcus theory to explain the observed, approximately exponential relationship between exciton energy and device lifetime. From transient drift-diffusion dynamics, we show that the Purcell effect reduces the exciton density in the steady state and increases the photoluminescent yield, thereby reducing defect generation rates and extending the device lifetime. We control the radiative rate of excitons in microcavities, thereby connecting the exciton energy and decay rates with the observed device lifetime. The device lifetime is shown to follow a power-law dependence on the Purcell factor ( PF m ) with m = 1.5 to 2.5, dependent on the TTA-to-TPA ratio and photoluminescence quantum yield. From our analysis, a fivefold increase in PF has the potential to extend the blue PHOLED lifetime by up to 2 orders of magnitude, making the blue PHOLED lifetime comparable to that of state-of-the-art green PHOLEDs. Published by the American Physical Society 2024

Zhao, Haonan (ORCID:0000000190584422)↗

NASA NTRS1978

Reaction diffusion in the NiCrAl and CoCrAl systems

The paper assesses the effect of overlay coating and substrate composition on the kinetics of coating depletion by interdiffusion. This is accomplished by examining the constitution, kinetics and activation energies for a series of diffusion couples primarily of the NiCrAl/Ni-10Cr or CoCrAl/Ni-10Cr type annealed at temperatures in the range 1000-1205 C for times up to 500 hr. A general procedure is developed for analyzing diffusion in multicomponent multiphase systems. It is shown that by introducing the concept of beta-source strength, which can be determined from appropriate phase diagrams, the Wagner solution for consumption of a second phase in a semiinfinite couple is successfully applied to the analysis of MCrAl couples. Thus, correlation of beta-recession rate constants with couple composition, total and diffusional activation energies, and interdiffusion coefficients are determined.

Levine, S. R.↗

NASA NTRS1990

Vibration isolation technology: Sensitivity of selected classes of experiments to residual accelerations

The solution was sought of a 2-D axisymmetric moving boundary problem for the sensitivity of isothermal and nonisothermal liquid columns and the sensitivity of thermo-capillary flows to buoyancy driven convection caused by residual accelerations. The sensitivity of a variety of space experiments to residual accelerations are examined. In all the cases discussed, the sensitivity is related to the dynamic response of a fluid. In some cases the sensitivity can be defined by the magnitude of the response of the velocity field. This response may involve motion of the fluid associated with internal density gradients, or the motion of a free liquid surface. For fluids with internal density gradients, the type of acceleration to which the experiment is sensitive will depend on whether buoyancy driven convection must be small in comparison to other types of fluid motion (such as thermocapillary flow), or fluid motion must be suppressed or eliminated (such as in diffusion studies, or directional solidification experiments). The effect of the velocity on the composition and temperature field must be considered, particularly in the vicinity of the melt crystal interface. As far as the response to transient disturbances is concerned the sensitivity is determined by both the magnitude and frequency the acceleration and the characteristic momentum and solute diffusion times.

Alexander, J. Iwan D.↗

DOE OSTI2022

Scalable Gas Diffusion Electrode Fabrication for Electrochemical CO 2 Reduction Using Physical Vapor Deposition Methods

Electrochemical CO 2 reduction (ECR) promises the replacement of fossil fuels as the source of feedstock chemicals and seasonal storage of renewable energy. While much progress has been made in catalyst development and electrochemical reactor design, few studies have addressed the effect of catalyst integration on device performance. Using a microfluidic gas diffusion electrolyzer, we systematically studied the effect of thickness and the morphology of electron beam (EB) and magnetron-sputtered (MS) Cu catalyst coatings on ECR performance. We observed that EB-Cu outperforms MS-Cu in current density, selectivity, and energy efficiency, with 400 nm thick catalyst coatings performing the best. Additionally, the superior performance of EB-Cu catalysts is assigned to their faceted surface morphology and sharper Cu/gas diffusion layer interface, which increases their hydrophobicity. Tests in a large-scale zero-gap electrolyzer yielded similar product selectivity distributions with an ethylene Faradaic efficiency of 39% at 200 mA/cm 2 , demonstrating the scalability for industrial ECR applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Fission gas diffusion and release for Cr 2 O 3 -doped UO 2 : From the atomic to the engineering scale

Here, the anticipated benefits of large grains in Cr 2 O 3 -doped UO 2 pellets include improved mechanical and fission gas retention properties. To support the assessment of fission gas release (FGR) from doped pellets, the impact of doping on fission gas diffusivity for in-reactor conditions must be understood. In this work, we tackle this issue by informing the fission gas model within the BISON fuel performance code using material models developed at the atomic scale. The investigation of intra-granular fission gas diffusivity in Cr 2 O 3 -doped UO 2 is carried out by adapting a cluster dynamics model that, accounting for UO 2 thermochemistry, is capable of describing Xe diffusion under irradiation in undoped UO 2 as the starting point. Using a thermodynamic analysis, it is shown that in stoichiometric UO 2 with additions of Cr 2 O 3 the oxygen potential is defined by the Cr-Cr 2 O 3 two-phase equilibrium. Using the cluster dynamics model, the predicted Xe diffusivity in doped UO 2 was significantly increased in both the intrinsic and irradiation-enhanced regimes compared to undoped UO 2 as a result of higher concentrations of uranium and oxygen vacancies, respectively. This is a consequence of the more oxidizing conditions at high temperature, and more reducing conditions at low temperature, as a result of doping. Arrhenius functions have been fitted to the cluster dynamics results to enable implementation of the new diffusivities in the BISON fission gas behavior model. BISON simulations were carried out, showing the competing effects of the enlarged grains and the new fission gas diffusivity model, which act to suppress and enhance fission gas release, respectively. The new physics-informed model was validated against in-reactor experimental measurements under normal operation. Additionally, benchmarking was carried out for power ramp conditions. The predicted fission gas release agreed well with the experimental data, showing noticeable improvements over the standard UO 2 model.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Significance of Low‐Velocity Zones on Solute Retention in Rough Fractures

Natural fractures are characterized by high internal heterogeneity. This internal variability is the cause of flow channeling, which in turn leads to contaminant transport taking place primarily along the high-velocity channels. Mass exchange between the high-velocity channels and the low-velocity zones has the potential to enhance contaminant retention, due to solute diffusion into the low-velocity zones and subsequent exposure to additional surface area for diffusion into the bordering rock matrix. Here, we derive a random walk particle tracking method for heterogeneous fractures, which includes an additional term to account for the aperture gradient. The method takes into account advection, diffusion in the fracture and matrix diffusion. The developed numerical framework is applied to assess the effect of low-velocity zones in rough self-affine fractures. The results show that diffusion into low-velocity zones has a visible but modest impact on contaminant retention. The magnitude of this impact does not change considerably, regardless of whether diffusion into the rock matrix is considered in the model, and increases for a decreasing average Péclet number of the fracture.

58 GEOSCIENCES↗

NASA NTRS1998

Gamma-Ray Observations of the Interstellar Clouds in Cepheus

During the last six months of the period of performance, the diffuse gamma-ray emission from the Monoceros region was reanalyzed and one of the important conclusions was revised as a result. The reanalysis incorporated newly-available data from recent EGRET viewing periods and revealed a previously-uncataloged gamma-ray point source near the plane in Monoceros. The effect of incorporating this source in the diffuse emission model was significant, as its flux was comparable to that from a large interstellar cloud complex in the Perseus arm. In the updated model, a greatly reduced gamma-ray emissivity was found in the Perseus arm. This finding alters the previous conclusion that we had found evidence for an enhanced emissivity in the arm, which had supported the hypothesis that cosmic rays are coupled to the interstellar medium on the scale of spiral arms. Our updated findings are consistent with our previous results for the emissivity toward the Cepheus region (Digel et al. 1996), where a monotonic gradient of emissivity in the outer Galaxy was found. The updated analysis of Monoceros was presented at the June, 1998 meeting of the American Astronomical Society, and a journal publication should be ready for submission soon.

Digel, S.↗