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At least 883 records · Page 49

Requirements and Conceptual Design of Off-gas Systems for the Reprocessing of Metallic Fuels

An assessment has been conducted to determine how key regulations regarding volatile radionuclide emissions to the atmosphere may apply to the off-gas streams associated with electrochemical reprocessing. The scope of this assessment was based upon a generic electrochemical reprocessing scheme with a throughput rate of 200 MTIHM/y applied to metallic fuel discharged from a sodium fast reactor (SFR), but the findings are able to be translated to other advanced nuclear scenarios as merited. Air dispersion modeling was performed using the EPA CAP-88 model and evaluated the uncontrolled decontamination factors (DFs) that would be required to achieve regulatory compliance with the dose-based limits set forth by EPA regulation 40 CFR 190.10(a). These DFs were compared to those required by fuel cycle–based limits set forth by EPA regulation 40 CFR 190.10(b). Two theoretical sites with disparate climatological conditions were selected for air dispersion modeling (Idaho and Tennessee). The radionuclides modeled included 3 H, 85 Kr, 129 I, and selected alpha-emitting transuranic isotopes (referred to here as 239 Pu-TRU <1y ). It was found that the fuel cycle-based limits in 40 CFR 190.10(b) are most restrictive for 85 Kr and 239 Pu-TRU <1y , with DFs of 3 and 6.1E+09, respectively. The dose-based limit as derived from 40 CFR 190.10(a) could require mitigation of tritium in some scenarios, with an estimated DF of about 3 for the reference scenarios. The fuel cycle-based limit for 129 I resulted in a DF of about 240 for the reference scenario. The need for iodine mitigation based on dose to the public depended upon the physical form of iodine as either particulate or vapor-phase species. Emission of iodine from the facility as a vapor necessitated DFs of about 2 but emission as a particulate would require DFs >6,000 to meet thyroid dose-based limits. Effects of physical form on needed iodine mitigation are significant, but the understanding of speciation of iodine both during electrochemical reprocessing and after release to the atmosphere is limited. The electrochemical processing unit operations were evaluated to identify potential release points for the volatile radionuclides and to assess the potential for retention of the radionuclides within the process (thus decreasing the need for mitigation). Mitigation strategies for 3 H, 85 Kr, 129 I, and 239 Pu-TRU <1y were identified. In all cases, there are reasonably achievable pathways to regulatory compliance, although in some cases additional R&D is merited to verify the chemical speciation of these isotopes and to develop and demonstrate potential treatment technologies for this application. Whether or not additional off-gas controls (beyond common operations such as HEPA filtration and oxygen and moisture control) are needed for any of these regulated or volatile radionuclides depends on the (a) type of facility (NRC-regulated or DOE), (b) used fuel process rate, (c) used fuel burnup and composition, (d) speciation and retention of volatile radionuclides in the process and in the cell gas cleanup system, (e) site-specific parameters such as location, meteorology, stack height, and site boundaries, and (f) levels of conservatism and safety factors used in assessing compliance to air emissions regulations. Performance of this assessment revealed several areas where information is lacking or additional research is required in order to better determine if or what kinds of off-gas control might be needed. First, and most significantly, the understanding of the chemical speciation and physical form and partitioning of iodine during electrochemical processing operations is lacking and prevents the ability to accurately assess the potential iodine mitigation requirements. Future research in this area should be multifaceted and include thermodynamic modeling of iodine speciation in different process steps, experiments to quantify the kinetics of vapor-phase and melt-phase transitions, bench-scale experiments to determine the potential chemical and physical form of iodine emissions from the electrorefining process, and verification of iodine behavior with experiments utilizing operational facilities. Similarly, an improved understanding of iodine behavior in the environment after release from the facility stack will be required to refine dose estimations, as particulate and vapor-phase emissions result in significantly different doses to the MEI.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Relativistic MR-MP Energy Levels for L-shell Ions of Sulfur and Argon

Calculated level energies for valence and K-vacancy states are given for the ion series S vii–S xiv and Ar ix–Ar xvi. The calculations were performed with the relativistic Multi-Reference Møller–Plesset Perturbation Theory method (MR-MP). The data set includes all the level energies with configurations $1{s}^{2}2{(s,p)}^{q}$, $1{s}^{2}2{(s,p)}^{q-1}{nl}$, $1{s}^{1}2{(s,p)}^{q+1}$, $1{s}^{1}2{(s,p)}^{q}{nl}$, $2{(s,p)}^{q+2}$, and $2{(s,p)}^{q+1}{nl}$, where 1 ≤ q ≤ 8, n ≤ 5, and l ≤ 3. We have compared our results with data from the National Institute of Standards and Technology (NIST) online database and with previous calculations. The average deviation of valence level energies ranges from 0.16 eV in Ne-like ions to 0.01 eV in Li-like ions, demonstrating that the present MR-MP valence level energies are highly accurate. In the case of K-vacancy states, the deviation is generally below 0.3 eV for Li-like S xiv and Ar xvi. The deviation for K-vacancy energies in other L-shell ions (Be-, B-, C-, N-, and O-like Ar ions) is higher but likely because the NIST-recommended values have a higher uncertainty. The data set includes many n = 4 and n = 5 valence and K-vacancy levels in L-shell ions of S and Ar that have not been previously reported. The data can be used for line identification and modeling of L-shell ions of S and Ar in astrophysical and laboratory-generated plasmas, and as energy references in the absence of more accurate laboratory calculations.

79 ASTRONOMY AND ASTROPHYSICS↗

Pathways for Biomass-Derived Lignin to Hydrocarbon Fuels

Production of hydrocarbon fuel from biomass-derived lignin sources with current version of biorefinery infrastructure would significantly improve the total carbon use in biomass and make biomass conversion more economically viable. Thus, developing specialty and commodity products from biomass derived-lignin has been an important industrial and scientific endeavor for several decades. However, deconstruction of lignin’s complex polymeric framework into low molecular weight reactive moieties amenable for deoxygenation and subsequent processing into hydrocarbons has been proven challenging. This review offers a comprehensive outlook on the existing body of work that has been devoted to catalytic processing of lignin derivatives into hydrocarbon fuels, focusing on: (1) The intrinsic complexity and characteristic structural features of biomass-derived lignin; (2) Existing processing technologies for the isolation and depolymerization of bulk lignin (including detailed mechanistic considerations); (3) Approaches aimed at significantly improving the yields of depolymerized lignin species amenable to catalytic upgrading, and; (4) Catalytic upgrading, using aqueous phase processes for transforming depolymerized lignin to hydrocarbon derivatives. Technical barriers and challenges to the valorization of lignin are highlighted throughout. The central goal of this review is to present an array of strategies that have been reported to obtain lignin, deconstruct it to reactive intermediates, and reduce its substantial oxygen content to yield hydrocarbon liquids. In this regard, reaction networks with reference to studies of lignin model compounds are exclusively surveyed. Special attention is paid to catalytic hydrodeoxygenation, hydrogenolyis and hydrogenation. Finally, this review addresses important features of lignin that are vital to economic success of hydrocarbon production.

Laskar, Dhrubojyoti↗

Time-strain separability in medium-amplitude oscillatory shear

Here, we derive and study equations for the weakly nonlinear medium-amplitude oscillatory shear (MAOS) response of materials exhibiting time-strain separability. Results apply to constitutive models with arbitrary linear memory function $\textit{m}$(s) and for both viscoelastic liquids and viscoelastic solids. The derived equations serve as a reference to identify which models are time-strain separable (TSS) and which may appear separable but are not, in the weakly nonlinear limit. More importantly, we study how the linear viscoelastic (LVE) relaxation spectrum, H($_\tau$), affects the frequency dependence of the TSS MAOS material functions. Continuous relaxation spectra are considered that are associated with analytical functions (log-normal and asymmetric Lorentzian distributions), fractional mechanical models (Maxwell and Zener), and molecular theories (Rouse and Doi-Edwards). TSS MAOS signatures reveal much more than just the perturbation parameter A in the shear damping function small-strain expansion, $h(_γ) = 1 + \text{A}_γ$$^2 + \mathcal{O}(_γ$$^4)$. Specifically, the distribution of terminal relaxation times is significantly more apparent in the TSS MAOS functions than their LVE counterparts. We theoretically show that this occurs because TSS MAOS material functions are sensitive to higher-order moments of the relaxation spectrum, which leads to the definition of MAOS liquids. We also show the first examples of MAOS signatures that differ from the liquid-like terminal MAOS behavior predicted by the fourth-order fluid expansion. This occurs when higher moments of the relaxation spectrum are not finite. The famous corotational Maxwell model is a subset of our results here, for which A = -1/6, and any LVE relaxation spectrum could be used.

36 MATERIALS SCIENCE↗

Criticality in the Shallow-to-Deep Transition of Simulated Tropical Marine Convection

Idealized simulations of tropical, marine convection depict shallow, nonprecipitating cumuli located beneath the 0°C level transitioning into cumulonimbi that reach up to 12 km and higher. The timing of the transition was only weakly related to environmental stability, and 13 of the 15 simulations run with 5 different lapse-rate profiles had rain develop at nearly the same time after model start. The key quantity that apparently controlled deep convective formation was vertical acceleration inside cloudy updrafts between cloud base and the 0°C level. Below a critical value of updraft vertical acceleration, little rainfall occurred. Just as the domain-mean updraft acceleration reached the critical value, the first convection quickly grew to past 12 km altitude. Then, as acceleration increased above the critical value, rain rate averaged in the model domain increased quickly over about a 3-h-long period. The specific value of the critical updraft acceleration depended on how updrafts were defined and in what layer the acceleration was averaged; however, regardless of how criticality was defined, a robust relationship between domain-mean updraft vertical acceleration and rain rate occurred. Positive acceleration of updrafts below the 0°C level was present below 2.75 km and was largest in the 500 m above cloud base. However, the maximum difference between updraft and environmental temperatures occurred between 2 and 3 km. The domain-mean Archimedean buoyancy of updrafts relative to some reference state was a poor predictor for domain-mean rain rate. In conclusion, the exact value of the critical updraft acceleration likely depends on numerous other factors that were not investigated.

54 ENVIRONMENTAL SCIENCES↗

Verification and Validation of a Coordinate Transformation Method in Axisymmetric Transient Magnetics.

We present a verification and validation analysis of a coordinate-transformation-based numerical solution method for the two-dimensional axisymmetric magnetic diffusion equation, implemented in the finite-element simulation code ALEGRA. The transformation, suggested by Melissen and Simkin, yields an equation set perfectly suited for linear finite elements and for problems with large jumps in material conductivity near the axis. The verification analysis examines transient magnetic diffusion in a rod or wire in a very low conductivity background by first deriving an approximate analytic solution using perturbation theory. This approach for generating a reference solution is shown to be not fully satisfactory. A specialized approach for manufacturing an exact solution is then used to demonstrate second-order convergence under spatial refinement and tem- poral refinement. For this new implementation, a significant improvement relative to previously available formulations is observed. Benefits in accuracy for computed current density and Joule heating are also demonstrated. The validation analysis examines the circuit-driven explosion of a copper wire using resistive magnetohydrodynamics modeling, in comparison to experimental tests. The new implementation matches the accuracy of the existing formulation, with both formulations capturing the experimental burst time and action to within approximately 2%.

97 MATHEMATICS AND COMPUTING↗

Radio Luminosity Function of Flat-spectrum Radio Quasars

We present the radio luminosity function (LF) of flat-spectrum radio quasars (FSRQ), using the the largest and most complete sample to date. Cross-matching between the FIRST 20 cm and GB6 6 cm radio surveys, we find 638 flat-spectrum radio sources above 220 mJy at 1.4 GHz; of these, 327 are are classified and verified using optical spectroscopy data, mainly from Sloan Digital Sky Survey Data Release 12. We also considered flat-spectrum radio sources that lack both literature references and optical spectroscopy, and we identified 12 out of the 43 such sources to potentially be FSRQs, using their WISE colors. From the fully identified sample of 242 FSRQs, we derived the radio LF and cosmic evolution of blazars at 1.4 GHz, finding good agreement with previous work at 5 GHz. The number density of FSRQs increases dramatically to a redshift of z ∼ 2 and then declines for higher redshifts. Furthermore, the redshift at which the quasar density peaks is clearly dependent on luminosity, with more luminous sources peaking at higher redshifts. The approximate best-fit LF for a luminosity-dependent evolutionary model is a broken power-law with slopes ∼0.7 and ∼1.7 below and above the break luminosity, logL{sub 1.4}∼43.8 erg s{sup −1}, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

ERA5-Land Data for LASSO-CACTI Overview Paper

The European Centre for Medium-Range Weather Forecasts (ECMWF) generated a soil reanalysis dataset for the land component of the fifth generation of European ReAnalysis (ERA5), referred to as ERA5-Land. This is a model-generated dataset, with the original version available for the period 1950 to present. The version archived in this DOE ARM product is a subset of the data is for the period of the CACTI field campaign plus several preceding months, specifically from August 1, 2018 through March 22, 2019 with hourly intervals. The ARM copy is also a sub-region of the original global product; the ARM copy is for -60 to -5 °N by -105 to -30 °W. Only variables necessary to drive the WRF-Hydro model are included, which are the 2-m temperature and specific humidity, 10-m wind components, surface pressure, rain rate, and downward surface short and longwave radiation. These data have been obtained from the Copernicus Data Store.

10m wind u-component↗

Understanding the influence of iron on crystallization kinetics of nepheline based glasses - 15472

Hanford site in Washington is home to 55 million US gallons of high level radioactive waste rich in sodium, alumina and iron. The strategy is to vitrify this waste in borosilicate glasses. Crystallization of nepheline/carnegeite (NaAlSiO{sub 4}) in glass melts during vitrification and canister cooling is a big challenge as it severely deteriorates the chemical durability of the glass. As the HLW borosilicate glasses are similar to basalt glass on a borate-free basis and as no borate phase crystallize on the liquidus, the crystallization chemistry of waste glasses can be described by the known phase relations of the geochemical basalt quaternary Na{sub 2}O-Al{sub 2}O{sub 3}-Fe{sub 2}O{sub 3}-SiO{sub 2} system. The objective of this study is to understand the influence of iron on the thermal stability and crystallization kinetics of model sodium- and alumina- rich simplified silicate glasses in the Na{sub 2}O-Al{sub 2}O{sub 3}-Fe{sub 2}O{sub 3}-SiO{sub 2} system designed in the primary crystallization field of nepheline. The results obtained from this study will form the baseline for understanding the nucleation and crystallization kinetics of multicomponent complex nuclear waste glasses in future. A series of glasses with compositions 25Na{sub 2}O-(25-z) Al{sub 2}O{sub 3}-zFe{sub 2}O{sub 3} -50SiO{sub 2} (mol.%) where z varies between 0 -5% has been prepared by melt-quench technique. Glasses have been labelled in reference to their Fe{sub 2}O{sub 3} content, i.e. Fe-z. We could not obtain amorphous glasses with Fe{sub 2}O{sub 3} > 5 mol.% . Glass batches comprising oxides and carbonates were melted at 1650 deg. C in Pt-Rh crucibles for 2 h. The melts were quenched in cold water to yield ∼90 g of glass. Thermal stability and crystallization kinetics of glasses was studied using differential thermal analysis (DTA). Thermal scans (30-1580 deg. C) were collected on glass particles (particle size: 0.5 mm-1 mm) at four different heating rates: 5, 10, 15 and 20 K min{sup -1} in air and inert (N{sub 2}) atmosphere. Non-isothermal crystallization kinetics of the glasses was studied using the Augis-Bennett method and Ozawa method. In accordance with the crystallization data obtained from DTA, glasses were heated in the crystallization temperature range and air quenched. Glasses were also heated from 30 deg. C to 800, 900 and 1000 deg. C for 1 h, respectively, in air and inert (N{sub 2}) atmospheres, at heating rate of 10 K min{sup -1}. Resulting glass-ceramics were characterized for their crystalline phase evolution by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Conversion of melt -to glass-ceramic during cooling DTA data was also collected for all the glasses during their conversion from melt -to -glass-ceramic during cooling at different cooling rates, in air and inert (N{sub 2}) atmosphere. In accordance with the DTA data, conversion of melt to glass-ceramic during cooling was studied by re-melting the glass frit in Pt-Rh crucibles at 1650 deg. C. The melt was allowed to cool at 10 K min{sup -1} and was air quenched at different temperatures (as per DTA data). The as obtained glass-ceramics were characterized by XRD and SEM Incorporation of Fe{sub 2}O{sub 3} in glasses decreases their crystallization temperature and increases their crystallization tendency. Parent glass (stoichiometric nepheline composition) is prone to surface crystallization. Incorporating 5 mol.% Fe{sub 2}O{sub 3} in these glasses transforms the crystallization kinetics from surface to volume nucleation. Crystallization kinetics of glass Fe-2.5 is affected by the environment (N{sub 2} vs. Air) while no significant impact of environment could be seen for glass Fe-5. Devitrification in all the glasses begins with the crystallization of carnegeite (NaAlSiO{sub 4}, orthorhombic) (∼1200 deg. C). Prolonged heat treatments leads to the crystallization of nepheline (NaAlSiO{sub 4}, hexagonal) (∼1200 deg. C) as a secondary phase. Fe{sub 2}O{sub 3} promotes the crystallization of nepheline over carnegeite via formation of magnetite as nucleation site. Iron incorporation pre-nucleates the glasses which upon heat treatment result in the formation of magnetite phase as nucleation sites, thus, shifting the mechanism of crystallization from surface to volume. Unlike carnegeite, the crystal structure of nepheline allows partial substitution of Fe{sup 3+}/Al{sup 3+}. This promotes the crystallization of nepheline over carnegeite in iron-containing glasses. Iron incorporation in nepheline-based sodium aluminosilicate glasses shifts crystallization mechanism from surface to bulk. Our results indicate that atmosphere does affect the crystallization kinetics of iron-containing aluminosilicate glasses but only when Fe{sub 2}O{sub 3} concentration is low. Since nepheline crystal structure can easily accommodate iron in comparison to carnegeite, iron seems to promote nepheline formation in these glasses at the expense of carnegeite through formation of Fe{sub 3}O{sub 4} phase as nucleation site. Future work will be focused on adding compositional complexity to these glasses and studying them further for their nucleation and crystallization behavior.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf

In this article, bubble point pressures of three binary mixtures at two compositions each have been measured utilizing a static method. The mixtures studied were difluoromethane + 2,3,3,3-tetrafluoroprop-1-ene (R-32/1234yf), difluoromethane + (E)-1,3,3,3-tetrafluoroprop-1-ene (R-32/1234ze(E)), and 1,1-difluoroethene + 2,3,3,3-tetrafluoroprop-1-ene (R-1132a/1234yf). For all of the mixtures, the minimum temperature measured was 270 K. The maximum temperatures measured for the R-32/1234ze(E), R-32/1234yf, and R-1132a/1234yf mixtures were 360, 345, and 325 K, respectively. A total of 100 bubble point pressures are reported and compared to available literature data relative to the REFPROP database. Lemmon, E. W. [ NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP, 10.0; National Institute of Standards and Technology, Standard Reference Data Program: Gaithersburg, 2018]. Additionally, the bubble point pressures obtained in this study are modeled using the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state. The PC-SAFT model parameters, as well as deviations of this work and literature data from the model, are reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On-the-Fly Generation of Differential Resonance Scattering Probability Distribution Functions for Monte Carlo Codes

Current Monte Carlo codes use one of three models: (1) the asymptotic scattering model, (2) the free gas scattering model, or (3) the S(α,β) model, depending on the neutron energy and the specific Monte Carlo code. This thesis addresses the consequences of using the free gas scattering model, which assumes that the neutron interacts with atoms in thermal motion in a monatomic gas in thermal equilibrium at material temperature, T. Most importantly, the free gas model assumes the scattering cross section is constant over the neutron energy range, which is usually a good approximation for light nuclei, but not for heavy nuclei where the scattering cross section may have several resonances in the epithermal region. Several researchers in the field have shown that the exact resonance scattering model is temperaturedependent, and neglecting the resonances in the lower epithermal range can under-predict resonance absorption due to the upscattering phenomenon mentioned above, leading to an over-prediction of keff by several hundred pcm. Existing methods to address this issue involve changing the neutron weights or implementing an extra rejection scheme in the free gas sampling scheme, and these all involve performing the collision analysis in the center-of-mass frame, followed by a conversion back to the laboratory frame to continue the random walk of the neutron. The goal of this paper was to develop a sampling methodology that (1) accounted for the energydependent scattering cross sections in the collision analysis and (2) was performed in the laboratory frame,avoiding the conversion to the center-of-mass frame. The energy dependence of the scattering cross section was modeled with even-ordered polynomials (2nd and 4th order) to approximate the scattering cross section in Blackshaw’s equations for the moments of the differential scattering PDFs. These moments were used to sample the outgoing neutron speed and angle in the laboratory frame on-the-fly during the random walk of the neutron. Results for criticality studies on fuel pin and fuel assembly calculations using methods developed in this dissertation showed very close comparison to results using the reference Dopplerbroadened rejection correction (DBRC) scheme.

42 ENGINEERING↗

Exploring atmospheres of hot mini-Neptune and extrasolar giant planets orbiting different stars with application to HD 97658b, WASP-12b, CoRoT-2b, XO-1b, and HD 189733b

We calculated an atmospheric grid for hot mini-Neptune and giant exoplanets that links astrophysical observable parameters—orbital distance and stellar type—with the chemical atmospheric species expected. The grid can be applied to current and future observations to characterize exoplanet atmospheres and serves as a reference to interpret atmospheric retrieval analysis results. To build the grid, we developed a one-dimensional code for calculating the atmospheric thermal structure and linked it to a photochemical model that includes disequilibrium chemistry (molecular diffusion, vertical mixing, and photochemistry). We compare the thermal profiles and atmospheric composition of planets at different semimajor axes (0.01 AU ≤ a ≤ 0.1 AU) orbiting F, G, K, and M stars. Temperature and UV flux affect chemical species in the atmosphere. We explore which effects are due to temperature and which are due to stellar characteristics, showing the species most affected in each case. CH{sub 4} and H{sub 2}O are the most sensitive to UV flux, H displaces H{sub 2} as the most abundant gas in the upper atmosphere for planets receiving a high UV flux. CH{sub 4} is more abundant for cooler planets. We explore vertical mixing, to inform degeneracies on our models and in the resulting spectral observables. For lower pressures, observable species like H{sub 2}O or CO{sub 2} can indicate the efficiency of vertical mixing, with larger mixing ratios for a stronger mixing. By establishing the grid, testing the sensitivity of the results, and comparing our model to published results, our paper provides a tool to estimate what observations could yield. We apply our model to WASP-12b, CoRoT-2b, XO-1b, HD189733b, and HD97658b.

79 ASTRONOMY AND ASTROPHYSICS↗

SU-E-I-36: A KWIC and Dirty Look at Dose Savings and Perfusion Metrics in Simulated CT Neuro Perfusion Exams

Purpose: CT neuro perfusion scans are one of the highest dose exams. Methods to reduce dose include decreasing the number of projections acquired per gantry rotation, however conventional reconstruction of such scans leads to sampling artifacts. In this study we investigated a projection view-sharing reconstruction algorithm used in dynamic MRI – “K-space Weighted Image Contrast” (KWIC) – applied to simulated perfusion exams and evaluated dose savings and impacts on perfusion metrics. Methods: A FORBILD head phantom containing simulated time-varying objects was developed and a set of parallel-beam CT projection data was created. The simulated scans were 60 seconds long, 1152 projections per turn, with a rotation time of one second. No noise was simulated. 5mm, 10mm, and 50mm objects were modeled in the brain. A baseline, “full dose” simulation used all projections and reduced dose cases were simulated by downsampling the number of projections per turn from 1152 to 576 (50% dose), 288 (25% dose), and 144 (12.5% dose). KWIC was further evaluated at 72 projections per rotation (6.25%). One image per second was reconstructed using filtered backprojection (FBP) and KWIC. KWIC reconstructions utilized view cores of 36, 72, 144, and 288 views and 16, 8, 4, and 2 subapertures respectively. From the reconstructed images, time-to-peak (TTP), cerebral blood flow (CBF) and the FWHM of the perfusion curve were calculated and compared against reference values from the full-dose FBP data. Results: TTP, CBF, and the FWHM were unaffected by dose reduction (to 12.5%) and reconstruction method, however image quality was improved when using KWIC. Conclusion: This pilot study suggests that KWIC preserves image quality and perfusion metrics when under-sampling projections and that the unique contrast weighting of KWIC could provided substantial dose-savings for perfusion CT scans. Evaluation of KWIC in clinical CT data will be performed in the near future. R01 EB014922, NCI Grant U01 CA181156 (Quantitative Imaging Network), and Tobacco Related Disease Research Project grant 22RT-0131.

60 APPLIED LIFE SCIENCES↗

Kimberlina 1.2 CCUS Geophysical Models and Synthetic Data Sets

This synthetic multi-scale and multi-physics data set was produced in collaboration with teams at the Lawrence Berkeley National Laboratory, National Energy Technology Laboratory, Los Alamos National Laboratory, and Colorado School of Mines through the Science-informed Machine Learning for Accelerating Real-Time Decisions in Subsurface Applications (SMART) Initiative. Data are associated with the following publication: Alumbaugh, D., Gasperikova, E., Crandall, D., Commer, M., Feng, S., Harbert, W., Li, Y., Lin, Y., and Samarasinghe, S., “The Kimberlina Synthetic Geophysical Model and Data Set for CO2 Monitoring Investigations”, The Geoscience Data Journal, 2023, DOI: 10.1002/gdj3.191. The dataset uses the Kimberlina 1.2 CO2 reservoir flow model simulations based on a hypothetical CO2 storage site in California (Birkholzer et al., 2011; Wainwright et al., 2013). Geophysical properties models (P- and S-wave seismic velocities, saturated density, and electrical resistivity) were produced with an approach similar to that of Yang et al. (2019) and Gasperikova et al. (2022) for 100 Kimberlina 1.2 reservoir models. Links to individual resources are provided below: [CO2 Saturation Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-co2-saturation-models); Resistivity Models – [part 1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-1), [part 2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-2), and [part 3](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-3); [Vp Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vp-velocity-models); [Vs Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vs-velocity-models); [Density Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-density-models). The 3D distributions of geophysical properties for the 33 time stamps of the SIM001 model were used to generate synthetic seismic, gravity, and electromagnetic (EM) responses for 33 times between zero and 200 years. Synthetic surface seismic data were generated using 2D and 3D finite-difference codes that simulate the acoustic wave equation (Moczo et al., 2007). 2D data were simulated for six point-pressure sources along a 2D line with 10 m receiver spacing and a time spacing of 0.0005 s. 3D simulations were completed for 25 surface pressure sources using a source separation of 1 km in both the x and y directions and a time spacing of 0.001 s. Links to individual resources are provided below: [2D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-velocity-models) and [2D surface seismic data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-surface-seismic-data). [3D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-velocity-models), and 3D seismic data [year0](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year0), [year1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year1), [year2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year2), [year5](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year5), [year10](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year10), [year15](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year15), [year20](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year20), [year25](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year25), [year30](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year30), [year35](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year35), [year40](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year40), [year45](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year45), [year49](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year49), [year50](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year50), [year51](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year51), [year52](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year52), [year55](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year55), [year60](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year60), [year65](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year65), [year70](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year70), [year75](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year75), [year80](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year80), [year85](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year85), [year90](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year90), [year95](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year95), [year100](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year100), [year110](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year110), [year120](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year120), [year130](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year130), [year140](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year140), [year150](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year150), [year175](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year175), [year200](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year200). The Python scripts to read these models and data are provided [here](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-python-scripts). EM simulations used a borehole-to-surface survey configuration, with the source located near the reservoir level and receivers on the surface using the code developed by Commer and Newman (2008). Pseudo-2D data for the source at [2500 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz2500m) and [3025 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz3025m), used a 2D inline receiver configuration to simulate a response over 3D resistivity models. The [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-csem-data) contain electric fields generated by borehole sources at monitoring well locations and measured over a surface receiver grid. Vector gravity data, both on the surface and in boreholes, were simulated using a modeling code developed by Rim and Li (2015). The simulation scenarios were parallel to those used for the EM: [pseudo-2D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were calculated along the same lines and within the same boreholes, and [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were simulated over 3D models on the surface and in three monitoring wells. A series of [synthetic well logs](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-well-logs) of CO2 saturation, acoustic velocity, density, and induction resistivity in the injection well and three monitoring wells are also provided at 0, 1, 2, 5, 10, 15, and 20 years after the initiation of injection. These were constructed by combining the low-frequency trend of the geophysical models with the high-frequency variations of actual well logs collected in the Kimberlina 1 well that was drilled at the proposed site. Measurements of permeability and pore connectivity were made on cores of Vedder Sandstone, which forms the primary reservoir unit: [CT micro scans](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-ct-micro-scans-of-vedder-formation) and [Industrial CT Images](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-industrial-ct-images-vedder-formation). These measurements provide the range of scales in the otherwise synthetic data set to be as close to a real-world situation as possible. References: Birkholzer, J.T., Zhou, Q., Cortis, A. and Finsterle, S., 2011. A sensitivity study on regional pressure buildup from large-scale CO2 storage projects. Energy Procedia, 4, 4371-4378. Commer, M., and Newman, G.A., 2008. New advances in three-dimensional controlled-source electromagnetic inversion, Geophysical Journal International, 172, 513-535. Gasperikova, E., Appriou, D., Bonneville, A., Feng, Z., Huang, L., Gao, K., Yang, X., Daley, T., 2022, Sensitivity of geophysical techniques for monitoring secondary CO2 storage plumes, Int. J. Greenh. Gas Control, Volume 114, 103585, ISSN 1750-5836, https://doi.org/10.1016/j.ijggc.2022.103585. Moczo, P., J.O. Robertsson and L. Eisner, 2007, The finite-difference time-domain method for modeling of seismic wave propagation: Advances in geophysics, 48, 421-516. Rim, H., and Y. Li, 2015, Advantages of borehole vector gravity in density imaging, Geophysics, 80, G1-G13. Wainwright, H. M.; Finsterle, S.; Zhou, Q.; Birkholzer, J. T., 2013. Modeling the Performance of Large-Scale CO2 Storage Systems: A Comparison of Different Sensitivity Analysis Methods. International Journal of Greenhouse Gas Control, 17, 189205. https://doi.org/10.1016/j.ijggc.2013.05.007, DOI: 10.18141/1603331. Yang, X., Buscheck, T.A., Mansoor, K., Wang, Z., Gao, K., Huang, L., Appriou, D., and Carroll, S.A., 2019. Assessment of geophysical monitoring methods for detection of brine and CO2 leakage in drinking water aquifers, International Journal of Greenhouse Gas Control, 90, 102803, https://doi.org/10.1016/j.ijggc.2019.102803.

CCUS↗

Development of Decay Heat Sensitivity Analysis Capability in SCALE/ORIGEN

In this work, a decay heat sensitivity analysis capability was developed and implemented in the ORIGEN code of the SCALE nuclear modeling and simulation suite. This capability introduces improved numerical integration schemes, which overcome the challenges associated with accurately modeling the behavior of adjoint nuclide amounts during coarse time steps for both nuclide amount and decay heat sensitivity calculations. This capability significantly improves the accuracy of calculations without compromising computational efficiency compared to the existing method. Extensive verification was conducted for various benchmark problems, including a 238 Pu decay and an irradiation problem involving 135 Xe, evaluated with both coarse and fine time grids. The results show excellent agreement with reference direct perturbation solutions, reaffirming the computational accuracy of the newly proposed numerical integration methods. Furthermore, sensitivity analyses were performed for fission product inventories ( 147 Sm, 150 Sm, 155 Gd) in pressurized water reactor UO 2 and MOX fuel assemblies. These analyses demonstrated that the ORIGEN sensitivity analysis capability can capture detailed sensitivity coefficients and underlying physics in real applications. Additionally, a decay heat sensitivity analysis for high-assay low-enriched uranium fuel, including various initial 235 U enrichment and burnup points, highlights the extended capabilities of SCALE/ORIGEN in comprehensively assessing the factors influencing total decay heat. These advancements in ORIGEN offer valuable insights for reactor analysis, fuel design, and safety assessments, especially in the context of advanced nuclear fuel development and design changes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Design and Optimization of Amorphous Based on Highly Efficient HIT Solar Cell

The objective of this paper is to improve the power conversion efficiency of HIT solar cell using amorphous materials. A high efficiency amorphous material based on two dimensional heterojunction solar cell with thin intrinsic layer is designed and simulated at the research level using Synopsys/RSOFT-Solar Cell utility. The HIT structure composed of TCO/a-Si:H(p)/a-Si:H(i)/c-Si(n)/a-Si:H(i)/a-Si:H(n{sup +})/Ag is created by using of RSOFT CAD. Optical characterization of the cell is performed by Diffract MOD model based on RCWA (rigorous coupled wave analysis) algorithm. Electrical characterization of the cell is done by Solar cell utility using based on Ideal diode method. In addition, optimization of the different layer thickness in the HIT structure is executed to improve the absorption and thereby the photocurrent density. The proposed HIT solar cell structure resulted in an open circuit voltage of 0.751 V, a short circuit current density of 36.37 mA/cm{sup 2} and fill factor of 85.37% contributing to the total power conversion efficiency of 25.91% under AM1.5G. Simulation results showed that the power conversion efficiency is improved by 1.21% as compared to the reference HIT solar cell. This improvement in high efficiency is due to reduction of resistive losses, recombination losses at the hetero junction interface between intrinsic a-Si and c-Si, and optimization of the thicknesses in a-Si and c-Si layers.

14 SOLAR ENERGY↗

Correcting scan-to-scan response variability for a radiochromic film-based reference dosimetry system

Purpose: In radiochromic film dosimetry systems, measurements are usually obtained from film images acquired on a CCD-based flatbed scanner. The authors investigated factors affecting scan-to-scan response variability leading to increased dose measurement uncertainty. Methods: The authors used flatbed document scanners to repetitively scan EBT3 radiochromic films exposed to doses 0–1000 cGy, together with three neutral density filters and three blue optical filters. Scanning was performed under two conditions: scanner lid closed and scanner lid opened/closed between scans. The authors also placed a scanner in a cold room at 9 °C and later in a room at 22 °C and scanned EBT3 films to explore temperature effects. Finally, the authors investigated the effect of altering the distance between the film and the scanner’s light source. Results: Using a measurement protocol to isolate the contribution of the CCD and electronic circuitry of the scanners, the authors found that the standard deviation of response measurements for the EBT3 film model was about 0.17% for one scanner and 0.09% for the second. When the lid of the first scanner was opened and closed between scans, the average scan-to-scan difference of responses increased from 0.12% to 0.27%. Increasing the sample temperature during scanning changed the RGB response values by about −0.17, −0.14, and −0.05%/°C, respectively. Reducing the film-to-light source distance increased the RBG response values about 1.1, 1.3, and 1.4%/mm, respectively. The authors observed that films and film samples were often not flat with some areas up to 8 mm away from the scanner’s glass window. Conclusions: In the absence of measures to deal with the response irregularities, each factor the authors investigated could lead to dose uncertainty >2%. Those factors related to the film-to-light source distance could be particularly impactful since the authors observed many instances where the curl of film samples had the potential to cause dose uncertainty in excess of 5%. Two expedients will eliminate the uncertainties: a transparent sheet (preferably glass) placed over the scanned film keeps the film-to-light source distance constant, and an EBT3 reference film included in all scans provides correction factors for measured response values.

60 APPLIED LIFE SCIENCES↗

Final Report for SERDP Project RC-1649: Advanced Chemical Measurements of Smoke from DoD-prescribed Burns

Objectives: Project RC-1649, “Advanced Chemical Measurement of Smoke from DoD-prescribed Burns” was undertaken to use advanced instrumental techniques to study in detail the particulate and vapor-phase chemical composition of the smoke that results from prescribed fires used as a land management tool on DoD bases, particularly bases in the southeastern U.S. The statement of need (SON) called for “(1) improving characterization of fuel consumption” and “(2) improving characterization of air emissions under both flaming and smoldering conditions with respect to volatile organic compounds, heavy metals, and reactive gases.” The measurements and fuels were from several bases throughout the southeast (Camp Lejeune, Ft. Benning, and Ft. Jackson) and were carried out in collaboration and conjunction with projects 1647 (models) and 1648 (particulates, SW bases). Technical Approach: We used an approach that featured developing techniques for measuring biomass burning emission species in both the laboratory and field and developing infrared (IR) spectroscopy in particular. Using IR spectroscopy and other methods, we developed emission factors (EF, g of effluent per kg of fuel burned) for dozens of chemical species for several common southeastern fuel types. The major measurement campaigns were laboratory studies at the Missoula Fire Sciences Laboratory (FSL) as well as field campaigns at Camp Lejeune, NC, Ft. Jackson, SC, and in conjunction with 1648 at Vandenberg AFB, and Ft. Huachuca. Comparisons and fusions of laboratory and field data were also carried out, using laboratory fuels from the same bases. Results: The project enabled new technologies and furthered basic science, mostly in the area of infrared spectroscopy, a broadband method well suited to biomass burn studies. Advances in hardware, software and supporting reference data realized a nearly 20x improvement in sensitivity and now provide quantitative IR spectra for potential detection of ~60 new species and actual field quantification of several new species such as nitrous acid, glycolaldehyde, α-/β-pinene and D-limonene. The new reference data also permit calculation of the global warming potential (GWP) of the greenhouse gases by enabling 1) detection of their ambient concentrations, and 2) quantifying their ability to absorb IR radiation.

47 OTHER INSTRUMENTATION↗