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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

S -factor and scattering-parameter extractions from ${}^{3}\mathrm{He}+{}^{4}\mathrm{He}{ \rightarrow }^{7}\mathrm{Be}+\gamma $

Previous studies of the reaction ${}^{3}\mathrm{He}+{}^{4}\mathrm{He}\to {}^{7}\mathrm{Be}+\gamma $ have mainly focused on providing the best central value and error bar for the S factor at solar energies. Experimental measurements of this capture reaction at higher energies, the ${}^{3}\mathrm{He}$–${}^{4}\mathrm{He}$ scattering phase shifts, as well as properties of ${}^{7}\mathrm{Be}$ and its excited state, have been used to constrain the theoretical models employed for this purpose. Here we show that much more information than was previously appreciated can be extracted from angle-integrated capture data alone. We use the next-to-leading-order (NLO) amplitude in an effective field theory (EFT) for ${}^{3}\mathrm{He}+{}^{4}\mathrm{He}\to {}^{7}\mathrm{Be}+\gamma $ to perform the extrapolation. At this order the EFT describes the capture process using an s-wave scattering length and effective range, the asymptotic properties of ${}^{7}\mathrm{Be}$ and its excited state, and short-distance contributions to the E1 capture amplitude. We extract the multi-dimensional posterior of all these parameters via a Bayesian analysis that uses capture data below 2 MeV. We find that properties of the ${}^{7}\mathrm{Be}$ ground and excited states are well constrained. The total S factor $S(0)\,={0.577}_{-0.016}^{+0.015}$ keV b, while the branching ratio for excited- to ground-state capture at zero energy, ${Br}(0)={0.406}_{-0.011}^{+0.013}$, both at 68% degree of belief. This S(0) is broadly consistent with other recent evaluations, and agrees with the previously recommended value $S(0)=0.56\pm 0.03\,\,\mathrm{keV}$ b, but has a smaller error bar. We also find significant constraints on ${}^{3}\mathrm{He}$–${}^{4}\mathrm{He}$ scattering parameters, and we obtain constraints on the angular distribution of capture gamma rays, which is important for interpreting experiments. The path forward for this reaction seems to lie with better measurements of the scattering phase shifts and S(E)'s angular dependence away from zero energy, together with better understanding of the asymptotic normalization coefficients of the ${}^{7}$Be bound states' wave functions. Lastly, data on these could further reduce the uncertainty on S(0).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Deployment of ARM Aerial Facility Scanning Mobility Particle Sizer Field Campaign Report

Atmospheric aerosols influence global climate by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). While it is widely accepted that aerosol indirect effects cool the Earth-atmosphere system by increasing cloud reflectivity and coverage, the magnitudes of the indirect effects are poorly quantified. One key aerosol property for understanding aerosol indirect effects is the ability of aerosol particles to form cloud droplets at atmospheric relevant supersaturations—i.e., cloud condensation Nuclei (CCN) activity. For particles consisting of typical atmospheric inorganic compounds, their CCN activity is well understood and can be effectively predicted using Köhler theory based on physicochemical properties of the solute, such as its mass, molar volume, and activity coefficient. However, atmospheric aerosols often consist of hundreds of organic species, which can contribute ~20-90% to the total fine aerosol mass. Depending on their properties, organic species can significantly influence the ability of aerosol particles to act as CCN and form cloud droplets. This project focuses on the CCN activity of secondary organic aerosol (SOA) compounds formed from key biogenic volatile organic compounds (VOCs) under representative conditions, and the relationship between the hygroscopicity and composition of organic aerosols. The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility Aerial Facility (AAF) scanning mobility particles sizer (SMPS) was deployed during a ~ 2-week intensive measurement campaign, taking place February 10-February 23, 2016 at the Pacific Northwest National Laboratory (PNNL) Environmental Simulation Chamber. The SMPS was operated with a CCN counter (CCNc). Aerosol particles were first classified by the differential mobility analyzer inside the SMPS; the classified aerosol will then be simultaneously characterized by a condensation particle counter (CPC) (part of the SMPS) and the CCNc.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Deployment of ARM Aerial Facility Scanning Mobility Particle Sizer Field Campaign Report

Atmospheric aerosols influence global climate by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). While it is widely accepted that aerosol indirect effects cool the Earth-atmosphere system by increasing cloud reflectivity and coverage, the magnitudes of the indirect effects are poorly quantified. One key aerosol property for understanding aerosol indirect effects is the ability of aerosol particles to form cloud droplets at atmospheric relevant supersaturations—i.e., cloud condensation Nuclei (CCN) activity. For particles consisting of typical atmospheric inorganic compounds, their CCN activity is well understood and can be effectively predicted using Köhler theory based on physicochemical properties of the solute, such as its mass, molar volume, and activity coefficient. However, atmospheric aerosols often consist of hundreds of organic species, which can contribute ~20-90% to the total fine aerosol mass. Depending on their properties, organic species can significantly influence the ability of aerosol particles to act as CCN and form cloud droplets. This project focuses on the CCN activity of secondary organic aerosol (SOA) compounds formed from key biogenic volatile organic compounds (VOCs) under representative conditions, and the relationship between the hygroscopicity and composition of organic aerosols. The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility Aerial Facility (AAF) scanning mobility particles sizer (SMPS) was deployed during a ~ 2-week intensive measurement campaign, taking place February 10-February 23, 2016 at the Pacific Northwest National Laboratory (PNNL) Environmental Simulation Chamber. The SMPS was operated with a CCN counter (CCNc). Aerosol particles were first classified by the differential mobility analyzer inside the SMPS; the classified aerosol will then be simultaneously characterized by a condensation particle counter (CPC) (part of the SMPS) and the CCNc.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Collision cross sections and diffusion parameters for H and D in atomic oxygen

Modeling the behavior of H and D in planetary exospheres requires detailed knowledge of the differential scattering cross sections for all of the important neutral-neutral and ion-neutral collision processes affecting these species over their entire ranges of interaction energies. In the upper atmospheres of Earth, Venus, and other planets as well, the interactions of H and D with atomic oxygen determine the rates of diffusion of escaping hydrogen isotopes through the thermosphere, the velocity distributions of exospheric atoms that encounter the upper thermosphere, the lifetimes of exospheric orbiters with periapsides near the exobase, and the transfer of momentum in collisions with hot O. The nature of H-O and D-O collisions and the derivation of a data base consisting of phase shifts and the differential, total, and momentum transfer cross sections for these interactions in the energy range 0.001 - 10 eV are discussed. Coefficients of mutual diffusion and thermal diffusion factors are calculated for temperatures of planetary interest.

Hodges, R. R., Jr.↗
DOE OSTI2025

Combining geometric-optical and spectral invariants theories for modeling canopy fluorescence anisotropy

The spectral invariants theory ( p -theory) has received much attention in the field of quantitative remote sensing over the past few decades and has been adopted for modeling of canopy solar-induced chlorophyll fluorescence (SIF). However, the spectral invariant properties (SIP) in simple analytical formulae have not been applied for modeling canopy fluorescence anisotropy primarily because they are parameterized in terms of leaf total scattering, which precludes the differentiation between forward and backward leaf SIF emissions. In this study, we have developed the canopy-SIP SIF model by combining geometric-optical (GO) theory to account for asymmetric leaf SIF forward and backward emissions at the first-order scattering and by modeling multiple scattering based on the p-theory, thus avoiding the dependence on radiative transfer models. The applicability of the model simulations especially over 3D heterogeneous canopies was improved by incorporating canopy structure through multi-angular clumping index, and by modeling single scattering from the four components of the scene in view according to the GO approach. The results show good consistency with both the state-of-the-art SIF models and multi-angular field SIF observations over grass and chickpea canopies. Further, the coefficient of determination (R²) between the simulated SIF and field measurements was 0.75 (red) and 0.74 (far-red) for chickpea, and 0.65 (both red and far-red) for grass. The average relative error was approximately 3% for 1D homogeneous scenes when comparing the canopy-SIP SIF model simulations to the SCOPE model simulations, and around 4% for the 3D heterogeneous scene when comparing to the LESS model simulations. The results indicate that the proposed approach for separating asymmetric leaf SIF emissions is a robust way to keep a balance between satisfactory simulation accuracy and efficiency. Model simulations suggest that neglecting the leaf SIF asymmetry can lead to an underestimation of canopy red SIF by 6.3% to 42.6% for various leaf biochemical and canopy structural parameters. This study presents a simple but efficient analytical approach for canopy fluorescence modeling, with potential for large-scale canopy fluorescence simulations.

3D heterogeneous structure↗
DOE OSTI2016

Deployment of ARM Aerial Facility (AAF) Scanning Mobility Particle Sizer Field Campaign Report

Atmospheric aerosols influence global climate by scattering and absorbing sunlight (direct effects) and by changing the microphysical structure, lifetime, and coverage of clouds (indirect effects). While it is widely accepted that aerosol indirect effects act to cool the Earth-atmosphere system by increasing cloud reflectivity and coverage, the magnitudes of the indirect effects are poorly quantified. One key aerosol property for understanding aerosol indirect effects is the ability of aerosol particles to form cloud droplets at atmospheric relevant supersaturations—i.e., cloud condensation nuclei (CCN) activity. For particles consisting of typical atmospheric inorganic compounds, their CCN activity is well understood and can be effectively predicted using Köhler theory based on physicochemical properties of the solute, such as its mass, molar volume, and activity coefficient. However, atmospheric aerosols often consist of hundreds of organic species, which can contribute ~20-90% to the total fine aerosol mass. Depending on their properties, organic species can significantly influence the ability of aerosol particles to act as CCN and form cloud droplets. This project focuses on the CCN activity of secondary organic aerosol compounds formed from key biogenic volatile organic compounds (VOCs) under representative conditions, and the relationship between the hygroscopicity and composition of organic aerosols. The ARM Aerial Facility (AAF) scanning mobility particles sizer (SMPS) was deployed during a ~ 6 week intensive measurement campaign, taking place June 15-July 31 2015 at the Pacific Northwest National Laboratory (PNNL) Environmental Simulation Chamber. The SMPS was operated with a CCN counter. Aerosol particles were first classified by the differential mobility analyzer inside the SMPS; the classified aerosol will then be simultaneously characterized by a condensation particle counter (part of the SMPS) and the CCN counter.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Reduced diffusion and enhanced retention of multiple radionuclides from pore structure characterization of barrier materials for enhanced repository performance

Fluid flow and chemical transport in porous media are the macroscopic consequences of pore structure, which integrates geometry (e.g., pore size and surface area, pore-size distribution) and topology (e.g., pore connectivity). Low-permeability geological media whose pores are poorly interconnected will exhibit the characteristics of anomalous diffusion and sample size-dependent effective porosity, which will strongly impact long-term net diffusion and retention of radionuclides in geological repository settings involving different host rocks and barrier materials. A suite of innovative and complementary experimental approaches is utilized to study the microscopic pore structure and macroscopic fluid flow & chemical transport for a range of host rocks and barrier materials, in addition to standard clay minerals and reference rocks. With a particular focus on quantifying the presence and magnitude of “isolated” pores for a reduced effective porosity in low-permeability geomedia, the integrated methodologies for basic properties and pore structure characterization of these geomedia include X-ray diffraction, thin section petrography, grain size distribution, water immersion porosimetry after vacuum-pulling for full saturation, mercury intrusion porosimetry, nitrogen physisorption, scanning electron microscopy, X-ray computed tomography, and (ultra-)small angle neutron (X-ray) scattering. In addition, custom-designed gas diffusion, tracer recipe involving a range of anionic and cationic chemicals with subsequent analyses by laser ablation and inductively coupled plasma-mass spectrometry, along with batch sorption, column transport, and imbibition tests were conducted for coupled effects of pore structure and chemical retention/transport. From the perspectives of pore structure in conjunction with multiple and complementary approaches to examining a range of sample sizes under different observational scales, we find that the poor pore connectivity is prevalent in low-permeability media (mudstone and crystalline rock) that is related to geological processes (e.g., compaction, diagenesis and thermal maturation). For example, the deep and organic matter-rich mudstones have a much smaller effective porosity than the total porosity (as a result of poor pore connectivity) and associated diffusion coefficient, and the effective porosity & diffusion coefficients are also dependent upon the sample sizes used in the measurement. Similarly, most of the pore space in the shallow mudstone is also controlled by pore-throat diameters in the 5-50 nm range of intergranular pore types from its fine-grained nature, but with an overall good pore connectivity. However, the nm-sized pore space (physically pore-network architecture) and strong sorption capacities (chemical retention from clay minerals) of both shallow and deep mudstones lead to the synergistic retention of cationic radionuclides and their utilities as effective host rocks and barrier materials. Our unique approaches of studying how the micro-scale pore structure affect macro-scale fluid flow, diffusion & retention, and chemical transport produce improved mechanistic understanding, and realistic quantification, of diffusion and retention of typical radionuclides in a range of generic host rocks and barrier materials (clay/shale, salt, crystalline rock, and tuff), with the overall results leading to scientifically-based understanding of enhanced isolation (from both diffusion and retention) of radionuclides and improved confidence on the long-term performance of geological repository to store high-level radioactive wastes. In addition to the training of 25 undergraduates, graduates, and postdocs of UTA, the scientists (organizations) involved in performing this work (e.g., discussion, sample sharing, and operation of SANS and SAXS instruments) include Ed Matteo, Yifeng Wang, and Kristopher Kuhlman (Sandia National Laboratories), Jens Birkholzer, Liange Zheng, Tim Kneafsey, and Sharon Borglin (Lawrence Berkeley National Laboratory), Mavrik Zavarin (Lawrence Livermore National Laboratory), Yukio Tachi and Yuta Fukatsu (Japan Atomic Energy Agency), Mieke de Craen (Euridice, Belgium), Markus Bleuel (NIST), Wei-Ren Chen, Gergely Nagy, Changwoo Do, William Heller, Larry Anovitz, and Kenneth Littrell (ORNL), as well as Jan Illvsky, Ivan Kuzmenko, Ju-Sang Park and Jon Almers (ANL). Key deliverables include a total of 13 peer-reviewed journal articles (nine published and three under review), 23 presentations at scientific conferences (AAPG, AAPG Southwest Section, AGU, Asian Clay Conference, GSA, GSA South-Central Section, IHLRWM, InterPore, International Conference on Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere, International Conference on Coupled Processes in Fractured Geological Media: Observation, Modeling and Application), and academic institutions (UTA, New Mexico State University; University of Poitiers, France; University of Helsinki, Finland; Uppsala University, Sweden; Istanbul Technical University, Turkey) and other organizations (Andra, France; Posiva Oy, Finland).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Scattering of matter waves in spatially inhomogeneous environments

In this article, we study scattering of quasi-one-dimensional matter waves at an interface of two spatial domains, one with repulsive and one with attractive interatomic interactions. It is shown that the incidence of a Gaussian wave packet from the repulsive to the attractive region gives rise to generation of a soliton train. More specifically, the number of emergent solitons can be controlled, e.g., by the variation of the amplitude or the width of the incoming wave packet. Furthermore, we study the reflectivity of a soliton incident from the attractive region to the repulsive one. We find the reflection coefficient numerically and employ analytical methods, which treat the soliton as a particle (for moderate and large amplitudes) or a quasilinear wave packet (for small amplitudes), to determine the critical soliton momentum (as a function of the soliton amplitude) for which total reflection is observed.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Circumstellar dust emission models

We present the wavelength-dependent absorption coefficient K(sub lambda) the scattering coefficient o(sub lambda), the albedo w(sub lambda), and the average cosine of the scattering phase function g(sub lambda) between 0.0912 micrometers and 1000 micrometers for four interstellar medium grain models. These grain models are used in a radiation transfer code to calculate the properties of dust shells surrounding a newly formed O star. For each shell model a distribution of 25 grain sizes and two compositions were used in our calculations. The spectral type of the central star (O6 ZAMS), the geometry (shell), and circumstellar density distribution (constant) are the same in all models, so that different model predictions result entirely from differences in grain properties. For each grain type the models predict the emergent spectral energy distribution with wavelength, the optical depth with wavelength, and the mean dust temperature with distance from the central star. In addition, we find the emitted envelope flux (total flux minus the direct stellar contribution) included within an angular radius theta for several wavelengths between 2.2 micrometers and 100 micrometers. It is found that large differences in the emitted spectrum can occur when grains with different optical constants and size distributions are used.

Wolfire, Mark G.↗
DOE OSTI2024

Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles

Interactions between gold metallic nanoparticles and molecular dyes have been well described by the nanometal surface energy transfer (NSET) mechanism. However, the expansion and testing of this model for nanoparticles of different metal composition is needed to develop a greater variety of nanosensors for medical and commercial applications. In this study, the NSET formula was slightly modified in the size-dependent dampening constant and skin depth terms to allow for modeling of different metals as well as testing the quenching effects created by variously sized gold, silver, copper, and platinum nanoparticles. Overall, the metal nanoparticles followed more closely the NSET prediction than for Förster resonance energy transfer, though scattering effects began to occur at 20 nm in the nanoparticle diameter. To further improve the NSET theoretical equation, an attempt was made to set a best-fit line of the NSET theoretical equation curve onto the Au and Ag data points. An exhaustive grid search optimizer was applied in the ranges for two variables, 0.1≤C≤2.0 and 0≤α≤4, representing the metal dampening constant and the orientation of donor to the metal surface, respectively. Three different grid searches, starting from coarse (entire range) to finer (narrower range), resulted in more than one million total calculations with values C=2.0 and α=0.0736. The results improved the calculation, but further analysis needed to be conducted in order to find any additional missing physics. With that motivation, two artificial intelligence/machine learning (AI/ML) algorithms, multilayer perception and least absolute shrinkage and selection operator regression, gave a correlation coefficient, R2, greater than 0.97, indicating that the small dataset was not overfitting and was method-independent. This analysis indicates that an investigation is warranted to focus on deeper physics informed machine learning for the NSET equations.

Demers, Steven M. E. (ORCID:0000000192213246)↗
DOE OSTI2015

A Combined SAXS/SANS Study for the in Situ Characterization of Ligand Shells on Small Nanoparticles: The Case of ZnO

ZnO nanoparticles (NPs) have great potential for their use in, e.g., thin film solar cells due to their electro-optical properties adjustable on the nanoscale. Therefore, the production of well-defined NPs is of major interest. For a targeted production process, the knowledge of the stabilization layer of the NPs during and after their formation is of particular importance. For the study of the stabilizer layer of ZnO NPs prepared in a wet chemical synthesis from zinc acetate, only ex situ studies have been performed so far. An acetate layer bound to the surface of the dried NPs was found; however, an in situ study which addresses the stabilizing layer surrounding the NPs in a native dispersion was missing. By the combination of small angle scattering with neutrons and X-rays (SANS and SAXS) for the same sample, we are now able to observe the acetate shell in situ for the first time. In addition, the changes of this shell could be followed during the ripening process for different temperatures. With increasing size of the ZnO core (d core ) the surrounding shell (d shell ) becomes larger, and the acetate concentration within the shell is reduced. For all samples, the shell thickness was found to be larger than the maximum extension of an acetate molecule with acetate concentrations within the shell below 50 vol %. Furthermore, there is not a monolayer of acetate molecules that covers the NPs but rather a swollen shell of acetate ions. This shell is assumed to hinder the growth of the NPs to larger macrostructures. In addition, we found that the partition coefficient μ between acetate in the shell surrounding the NPs and the total amount of acetate in the solution is about 10% which is in good agreement with ex situ data determined by thermogravimetric analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Rainfall estimation over oceans from scanning multichannel microwave radiometer and special sensor microwave/imager microwave data

The brightness temperature (T sub b) measured at 37 GHz shows fairly strong emission from rain, and only slight effects caused by scattering by ice above the rain clouds. At frequencies below 37 GHz, were the fov is larger and the volume extinction coefficient is weaker, it is found that the observations do not yield appreciable additional information about rain. At 85 GHz (fov = 15 km), where the volume extinction is considerably larger, direct information about rain below the clouds is usually masked. Based on the above ideas, 37 GHz observations with a 30 km fov from SMMR and SSM/I are selected to develop an empirical method for the estimation of rain rate. In this method, the statistics of the observed T sub b's at 37 GHz in a rain storm are related to the rain rate statistics in that storm. The underestimation of rain rate, arising from the inability of the radiometer to respond sensitively to rain rate above a given threshold, is rectified in this technique with the aid of two parameters that depend on the total water vapor content in the atmosphere. The retrieved rain rates compare favorably with radar observations and monthly mean global maps of rain derived from this technique over the oceans.

Prabhakara, C.↗
NASA NTRS1992

Rainfall estimation over oceans from SMMR and SSM/I microwave data

The brightness temperature (T sub b) measured at 37 GHz shows fairly strong emission from rain, and only slight effects caused by scattering by ice above the rain clouds. At frequencies below 37 GHz, where the FOV is larger and the volume extinction coefficient is weaker, it is found that the observations do not yield appreciable additional information about rain. At 85 GHz (FOV = 15 km), where the volume extinction is considerably larger, direct information about rain below the clouds is usually masked. Based on the above idea, 37 GHz observations with a 30 km FOV from SMMR and SSM/I are selected to develop an empirical method for the estimation of rain rate. In this method, the statistics of the observed T sub b's at 37 GHz in a rain storm are related to the rain rate statistics in that storm. The underestimation of rain rate, arising from the inability of the radiometer to respond sensitively to rain rate above a given threshold is rectified in this technique with the aid of two parameters that depend on the total water vapor content in the atmosphere. The retrieved rain rates compare favorably with radar observations and monthly mean global maps of rain derived from this technique over the oceans.

Prabhakara, C.↗
DOE OSTI2024

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Accurate Rayleigh and Raman scattering cross sections, tensor components, depolarization ratios, and reversal coefficients for all rovibrational transitions within the X1Σg+ ground electronic state of H2 have been calculated. Raman spectra have been generated using these data. A method for calculating Raman scattering cross sections is formulated that is valid below the ionization threshold and in the region containing resonances, which explicitly accounts for all bound and dissociative vibrational levels of the bound intermediate electronic states and approximately accounts for the ionization continuum. A representative set of cross sections is presented for incident photon energies below 15 eV and compared with existing results in the literature where possible. Convergence of our results with an increasing number of bound intermediate electronic states is demonstrated. The accuracy of the Placzek–Teller approximation is discussed. The effect of accounting for the intermediate ionization continuum is investigated. Local thermal equilibrium cross sections are calculated for Rayleigh and Raman scattering. This work represents the most accurate and complete treatment of Raman scattering for molecular hydrogen to date. A total of 9582 Rayleigh and Raman scattering cross sections have been generated and are openly available on Zenodo under an open-source Creative Commons Attribution license at https://zenodo.org/doi/10.5281/zenodo.13441471.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Four Isotope-Labeled Recombination Pathways of Ozone Formation

A theoretical approach is developed for the description of all possible recombination pathways in the ozone forming reaction, without neglecting any process a priori, and without decoupling the individual pathways one from another. These pathways become physically distinct when a rare isotope of oxygen is introduced, such as 18 O, which represents a sensitive probe of the ozone forming reaction. Each isotopologue of O 3 contains two types of physically distinct entrance channels and two types of physically distinct product wells, creating four recombination pathways. Calculations are done for singly and doubly substituted isotopologues of ozone, eight rate coefficients total. Two pathways for the formation of asymmetric ozone isotopomer exhibit rather different rate coefficients, indicating large isotope effect driven by ΔZPE-difference. Rate coefficient for the formation of symmetric isotopomer of ozone (third pathway) is found to be in between of those two, while the rate of insertion pathway is smaller by two orders of magnitude. These trends are in good agreement with experiments, for both singly and doubly substituted ozone. The total formation rates for asymmetric isotopomers are found to be somewhat larger than those for symmetric isotopomers, but not as much as in the experiment. Altogether, the distribution of lifetimes is found to be very similar for the metastable states in symmetric and asymmetric ozone isotopomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Pore-size dependence and characteristics of water diffusion in slitlike micropores

The temperature dependence of the dynamics of water inside microporous activated carbon fibers (ACF) is investigated by means of incoherent elastic and quasielastic neutron-scattering techniques. The aim is to evaluate the effect of increasing pore size on the water dynamics in these primarily hydrophobic slit-shaped channels. Using two different micropore sizes (similar to 12 and 18 angstrom, denoted, respectively, ACF-10 and ACF-20), a clear suppression of the mobility of the water molecules is observed as the pore gap or temperature decreases. Suppression, we found, is accompanied by a systematic dependence of the average translational diffusion coefficient D-r and relaxation time [tau(0)] of the restricted water on pore size and temperature. We observed D-r values and tested against a proposed scaling law, in which the translational diffusion coefficient D-r of water within a porous matrix was found to depend solely on two single parameters, a temperature-independent translational diffusion coefficient D-c associated with the water bound to the pore walls and the ratio theta of this strictly confined water to the total water inside the pore, yielding unique characteristic parameters for water transport in these carbon channels across the investigated temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On a Spectral Method for β -particle Bound Excitation Collisions in Kilonovae

The interaction of β-particles with the weakly ionized plasma background is an important mechanism for powering the kilonova (KN) transient signal from neutron star mergers. For this purpose, we present an implementation of the approximate fast-particle collision kernel, described by Inokuti following the seminal formulation of Bethe, in a spectral solver of the Vlasov–Maxwell–Boltzmann equation. In particular, we expand the fast-particle plane-wave atomic excitation kernel into coefficients of the Hermite basis, and derive the relevant discrete spectral system. In this fast-particle limit, the approach permits the direct use of atomic data, including optical oscillator strengths, normally applied to photon–matter interaction. The resulting spectral matrix is implemented in the MASS-APP spectral solver framework, in a way that avoids full matrix storage per spatial zone. We numerically verify aspects of the matrix construction, and present a proof-of-principle 3D simulation of a 2D axisymmetric KN ejecta snapshot. Our preliminary numerical results indicate that a reasonable choice of Hermite basis parameters for β-particles in the KN is a bulk velocity parameter u = 0, a thermal velocity parameter α = 0.5c, and a 9 × 9 × 9 mode velocity basis set (Hermite orders of 0–8 in each dimension). For interior-ejecta sample zones, we estimate that the ratio of thermalization from large-angle (≳2fdg5) bound excitation scattering to total thermalization is ~0.002–0.003.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1995

In situ phytoplankton absorption, fluorescence emission, and particulate backscattering spectra determined from reflectance

An inverse model was developed to extract the absortion and scattering (elastic and inelastic) properties of oceanic constituents from surface spectral reflectance measurements. In particular, phytoplankton spectral absorption coefficients, solar-stimulated chlorophyll a fluorescence spectra, and particle backscattering spectra were modeled. The model was tested on 35 reflectance spectra obtained from irradiance measurements in optically diverse ocean waters (0.07 to 25.35 mg/cu m range in surface chlorophyll a concentrations). The universality of the model was demonstrated by the accurate estimation of the spectral phytoplankton absorption coefficents over a range of 3 orders of magnitude (rho = 0.94 at 500 nm). Under most oceanic conditions (chlorophyll a less than 3 mg/cu m) the percent difference between measured and modeled phytoplankton absorption coefficents was less than 35%. Spectral variations in measured phytoplankton absorption spectra were well predicted by the inverse model. Modeled volume fluorescence was weakly correlated with measured chl a; fluorescence quantum yield varied from 0.008 to 0.09 as a function of environment and incident irradiance. Modeled particle backscattering coefficients were linearly related to total particle cross section over a twentyfold range in backscattering coefficents (rho = 0.996, n = 12).

Roesler, Collin S.↗