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486 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

High-pressure behavior of cuprospinel CuFe 2 O 4 : Influence of the Jahn-Teller effect on the spinel structure

The Jahn-Teller-effect at Cu 2+ in cuprospinel CuFe 2 O 4 was investigated using high-pressure, single crystal synchrotron x-ray diffraction (XRD) techniques at beamline BL10A at the Photon Factory, KEK, Japan. Six data sets were collected in the pressure range from ambient to 5.9 GPa at room temperature. Structural refinements based on the data were performed at 0.0, 1.8, 2.7, and 4.6 GPa. The unit cell volume of cuprospinel decreases continuously from 590.8 (6) Å 3 to 579.5 (8) Å 3 up to 3.8 GPa. Leastsquares fitting to a third-order Birch-Murnaghan equation of state yields zero-pressure volume V 0 = 590.7 (1) Å 3 and bulk modulus K 0 = 188.1 (4.4) GPa with K’ fixed at 4.0. The crystal chemical composition determined by electron-probe analysis and x-ray site-occupancy refinement is represented as [Cu 0.526 Fe 0.474 ] [6] [Cu 0.074 Fe 1.926 ]O 4 . Most of the Cu 2+ are preferentially distributed onto the tetrahedral (T) site of the spinel structure. At 4.6 GPa, a cubic-tetragonal phase transition is indicated by a splitting of the a axis of the cubic structure into a smaller a axis and a longer c axis, with unit cell parameters a = 5.882 (1) Å and c = 8.337 (1) Å. The tetragonal crystal structure with space group I4 1 /amd was refined to R1 = 0.0182 and wR2 = 0.0134 using observed 35 x-ray reflections. At the T site, the tetrahedral O-T-O bond angles along the c-axis direction of the unit cell decreases slightly from 109.47 ° to 108.7 (4) °, which generates a stretched tetrahedral geometry along the c-axis. The cubic-totetragonal transition induced by the Jahn-Teller effect at Cu 2+ is attributable to the angular distortion at the tetrahedral site. At the octahedral (M) site, on the other hand, the two M-O bonds parallel to the caxis are shortened with respect to the four M-O bonds parallel to the ab-plane, which are lengthened as a result of the phase transition, leading to a compressed octahedral geometry along the c-axis. With the competing distortions between the stretched tetrahedron and the compressed octahedron along the c-axis, the a unit cell parameter is shortened with respect to the c unit cell parameter, giving a c/a ratio slightly greater than unity as referred to cubic lattice (c/a = 1.002). The c/a value increases to 1.007 with pressure, suggesting a further evolution of the stretched tetrahedron and the compressed octahedron. The variation of c/a ratio of the cuprospinel is similar to that observed in the tetragonally distorted cuprospinel with Cu 2+ fully occupying the octahedral site of the structure.

58 GEOSCIENCES↗
DOE OSTI2013

Enterprise SRS: Leveraging Ongoing Operations To Advance Nuclear Fuel Cycles Research And Development Programs

The Savannah River Site (SRS) is repurposing its vast array of assets to solve future national issues regarding environmental stewardship, national security, and clean energy. The vehicle for this transformation is Enterprise SRS which presents a new, radical view of SRS as a united endeavor for ''all things nuclear'' as opposed to a group of distinct and separate entities with individual missions and organizations. Key among the Enterprise SRS strategic initiatives is the integration of research into facilities in conjunction with on-going missions to provide researchers from other national laboratories, academic institutions, and commercial entities the opportunity to demonstrate their technologies in a relevant environment and scale prior to deployment. To manage that integration of research demonstrations into site facilities, The Department of Energy, Savannah River Operations Office, Savannah River Nuclear Solutions, the Savannah River National Laboratory (SRNL) have established a center for applied nuclear materials processing and engineering research (hereafter referred to as the Center). The key proposition of this initiative is to bridge the gap between promising transformational nuclear fuel cycle processing discoveries and large commercial-scale-technology deployment by leveraging SRS assets as facilities for those critical engineering-scale demonstrations necessary to assure the successful deployment of new technologies. The Center will coordinate the demonstration of R&D technologies and serve as the interface between the engineering-scale demonstration and the R&D programs, essentially providing cradle-to-grave support to the research team during the demonstration. While the initial focus of the Center will be on the effective use of SRS assets for these demonstrations, the Center also will work with research teams to identify opportunities to perform research demonstrations at other facilities. Unique to this approach is the fact that these SRS assets will continue to accomplish DOE's critical nuclear material missions (e.g., processing in H-Canyon and plutonium storage in K-Area). Thus, the demonstration can be accomplished by leveraging the incremental cost of performing demonstrations without needing to cover the full operational cost of the facility. Current Center activities have been focused on integrating advanced safeguards monitoring technologies demonstrations into the SRS H-Canyon and advanced location technologies demonstrations into K-Area Materials Storage. These demonstrations are providing valuable information to researchers and customers as well as providing the Center with an improved protocol for demonstration management that can be exercised across the entire SRS (as well as to offsite venues) so that future demonstrations can be done more efficiently and provide an opportunity to utilize these unique assets for multiple purposes involving national laboratories, academia, and commercial entities. Key among the envisioned future demonstrations is the use of H-Canyon to demonstrate new nuclear materials separations technologies critical for advancing the mission needs DOE-Nuclear Energy (DOE-NE) to advance the research for next generation fuel cycle technologies. The concept is to install processing equipment on frames. The frames are then positioned into an H-Canyon cell and testing in a relevant radiological environment involving prototypic radioactive materials can be performed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Effect of electrode rinse solutions on the electrodialysis of concentrated salts

The data presented indicate that modest attention to the chemistry of the electrode rinse solution can yield as much as 56% improvement in process efficiency. When operating electrodialysis (ED) with salt concentrations greater than 10,000 mg/l (as NaCl) the amperage can be relatively high even at low voltages. To maximize the overall rate of ion transport from diluate to concentrate, there is a need to minimize resistances in the electrode cells since these can represent as much as 30% of the total resistances in the entire process and in this particular ED unit, represented resistance roughly equivalent to that within the membrane stack. This work describes the performance of a 10-cell pair, 200 cm 2 (0.02 m 2 ) per membrane, pilot ED unit operated in batch mode at 5 V potential. The feedstock to the stack was varied from 0.5% to 6% NaCl. Results from Volt-amp profiles (2.0–15 V) were used as the rationale for choosing the preferred electrode rinse solution, 90 g/l (kg/m 3 ) disodium sulfate at pH 12.5. The recommended solution of 30 g/l (kg/m 3 ) disodium sulfate at neutral pH was tested against stronger solutions (60, 90, and 120 g/l (kg/m 3 ) disodium sulfate) at neutral pH and with 1 g/l (kg/m 3 ) sodium hydroxide added to yield solutions at pH 12.5. There were stark differences in the performance of the ED unit between the solutions at pH 7 and those at pH 12.5. The slopes of the Volt-amp profiles improved indicating less resistance to ion flow at pH 12.5. Most of the difference can be attributed to the greater conductivity of sodium hydroxide compared to disodium sulfate, where even a modest addition of 1 g/l (kg/m 3 ) sodium hydroxide increased the conductivity of the solution between 8 and 20% depending on the concentration of disodium sulfate. Most notably, the initiation voltage was 2.39 ± 0.08 V with solutions at pH 7 and 1.99 V ± 0.04 V when the rinse solutions were around pH 12.5, a difference of around 0.42 V. Since the full batch runs were performed at 5.0 V, this 0.42 V differential represented a loss of 8% in process efficiency. A series of tests showed a shift in initiation voltage occurred between pH 11.5 and 12.5. Nernst equations for water electrolysis are coupled with a simple flux model that estimates the concentration of hydroxide and hydronium ions at the electrode surfaces. This model indicates that the potential demanded by the electrodes is directly linked to the current. Furthermore, there is a steep drop in the potential demanded by the anode when there is sufficient hydroxide available to generate oxygen from hydroxide as opposed to generation from water. The voltage demand is minimal at pH 12.5 and reflective of the reference standard voltage (just over 1.23 V predicted at 0.1 amps). However, the flux model predicts that the voltage demanded by the electrodes at pH 7 is 1.61 V at 0.1 amps (the lowest amperage measurable with the power pack). In conclusion, comparing this result to the reference standard (E 0 = -1.23 V) yields a satisfactory explanation for the observed difference below reference standard of 0.42 V.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Lithium-Ion Batteries with Lithium Manganese Iron Phosphate Cathodes and Lithium Titanate Anodes: Linking Electrode Dynamics to Cell Performance

This study examines the electrochemical performance, impedance behavior, and aging mechanisms of lithium-ion cells pairing lithium manganese iron phosphate (LiMn 0.6 Fe 0.4 PO 4 , LMFP64) cathodes with lithium titanate (Li 4 Ti 5 O 12 , LTO) anodes. LMFP64 half-cells display distinct Fe and Mn redox plateaus at ∼3.5 and ∼4.1 V, respectively, and deliver excellent rate capability. Three-electrode measurements show that LMFP64 dominates cell impedance, which changes sharply across the Fe–Mn redox transition and decreases with increasing temperature (30 °C–50 °C). Voltage hysteresis arises mainly from the cathode, with higher C-rates shortening redox plateaus and broadening the transition region. Elevated temperature lowers impedance, especially near the Mn-redox and transition regions, but accelerates capacity fade. Post-cycling analyses of electrodes confirm structural stability of LMFP64 and indicate loss of lithium inventory (LLI) as the source of capacity fade. This LLI causes potential slippage between the LMFP64 and LTO electrodes, which decreases the Fe-redox plateau width. Long-term cycling highlights the critical role of electrode overhang: cathode overhang mitigates capacity fade by buffering lithium loss, whereas anode overhang cells experience faster capacity decline due to uncompensated lithium depletion. These results clarify LMFP64/LTO battery impedance evolution, thermal effects, and degradation pathways and provide insights for their applications in electric vehicles.

Area Specific Impedance↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The utility of {sup 82}Rb PET for myocardial viability assessment: Comparison with perfusion-metabolism {sup 82}Rb-{sup 18}F-FDG PET

Background: {sup 82}Rb kinetics may distinguish scar from viable but dysfunctional (hibernating) myocardium. We sought to define the relationship between {sup 82}Rb kinetics and myocardial viability compared with conventional {sup 82}Rb and {sup 18}F-fluorodeoxyglucose (FDG) perfusion-metabolism PET imaging. Methods: Consecutive patients (N = 120) referred for evaluation of myocardial viability prior to revascularization and normal volunteers (N = 37) were reviewed. Dynamic {sup 82}Rb 3D PET data were acquired at rest. {sup 18}F-FDG 3D PET data were acquired after metabolic preparation using a standardized hyperinsulinemic-euglycemic clamp. {sup 82}Rb kinetic parameters K{sub 1}, k{sub 2}, and partition coefficient (KP) were estimated by compartmental modeling Results: Segmental {sup 82}Rb k{sub 2} and KP differed significantly between scarred and hibernating segments identified by Rb-FDG perfusion-metabolism (k{sub 2}, 0.42 ± 0.25 vs. 0.22 ± 0.09 min{sup −1}; P < .0001; KP, 1.33 ± 0.62 vs. 2.25 ± 0.98 ml/g; P < .0001). As compared to Rb-FDG analysis, segmental Rb KP had a c-index, sensitivity and specificity of 0.809, 76% and 84%, respectively, for distinguishing hibernating and scarred segments. Segmental k{sub 2} performed similarly, but with lower specificity (75%, P < .001) Conclusions: In this pilot study, {sup 82}Rb kinetic parameters k{sub 2} and KP, which are readily estimated using a compartmental model commonly used for myocardial blood flow, reliably differentiated hibernating myocardium and scar. Further study is necessary to evaluate their clinical utility for predicting benefit after revascularization. [French] French Abstract: Contexte: La cinétique du {sup 82}Rb pourrait être utilisée pour distinguer la fibrose myocardique des zones viables mais dysfonctionnelles (en hibernation). Dans cette étude, nous avons cherché à définir la relation entre la cinétique du {sup 82}Rb et la viabilité myocardique en comparant les images de perfusion et métabolisme myocardique utilisant le {sup 82}Rb et le {sup 18}F-fluorodésoxyglucose (FDG) Méthodes: les données obtenues chez 120 patients consécutifs (N = 120) référés pour évaluation de la viabilité du myocarde avant revascularisation et 37 volontaires considérés normaux (N = 37) ont été étudieés. Les données TEP 3D dynamiques {sup 82}Rb ont été acquises au repos. Les données TEP 3D au {sup 18}F-FDG ont été acquises après préparation métabolique utilisant une pince hyperinsulémique-euglycémique normalisée. Les paramètres k1, k2 et le coefficient de partage (KP) de la cinétique du {sup 82}R bont été évalues par modélisation compartimentale. Résultats: les paramètres k2 et KP de distribution du {sup 82}Rb se sont révélés significativement différent entre les zones tissulaires cicatricielles fibreuses et celles en hibernation identifiées par étude métabolique au FDG (k2, 0,42 ± 0,25 vs. 0,22 ± 0,09 min{sup −1}; P < 0,0001; KP, 1,33 ± 0,62 vs. 2,25 ± 0,98 ml/g; P < 0,0001). Par rapport aux données FDG, le paramètre KP du rubidium a révélé un indice de concordance de 0,809 et une sensibilité et spécificité de 76% et 84%, pour la distinction des segments en hibernation et cicatrisés. Les résultats du paramètre k2 se sont révélés similaires, mais avec une spécificité plus faible calculée à 75% (P < 0,001). Conclusions: Dans cette étude pilote, les paramètres cinétiques k2 et KP de perfusion myocardique au {sup 82}Rb, qui sont facilement estimés à l’aide d’un modèle compartimental couramment utilisé pour flux sanguin myocardique, ont permis de différencier de manière fiable le myocarde cicatricielle des zones myocardiques hibernantes. Une étude plus approfondie est souhaitable pour valider leur utilité clinique en revacularisation. [Spanish] Spanish Abstract: Antecedentes: La cinética con {sup 82}Rb puede distinguir las cicatrices miocárdicas del tejido viable pero disfuncional (hibernante). Buscamos definir la relación entre la cinética del {sup 82}Rb y la viabilidad miocárdica comparada con las imágenes convencionales de PET con {sup 82}Rb y {sup 18}F-flurodeoxyglucosa (FDG). Métodos: se evaluaron a Pacientes Consecutivos (N = 120) referidos para evaluación de viabilidad miocárdica previos a revascularización y voluntarios normales (N = 37). Los datos de PET 3D dinámico con {sup 82}Rb fueron adquiridos en reposo. Los datos de {sup 18}F-FDG 3D PET fueron adquiridos posterior a la preparación metabólica usando un clamp hiperinsulínico-euglucémico. Los patrones cinéticos K1, k2 y el coeficiente de partición (KP) fueron estimados por el modelo compartimental. Resultados: el k2 y KP del {sup 82}Rb permitueron distinguier el tejido cicatricial de los segmentos hibernados identificados por la vía perfusión metabolismo de Rb-FDG (k{sub 2}, 0.42 ± 0.25 vs. 0.22 ± 0.09 min-1; P < .0001; KP, 1.33 ± 0.62 vs. 2.25 ± 0.98 ml/g; P < .0001). En comparación con el análisis de Rb-FDG, el KP segmentario del Rb tuvo un índice-c, sensbilidad y especificidad de 0.809 76 y 84%, respectivamente, para distinguir segmentos hibernantes y cicatriciales. k2 Segmentario tuvo un desempeño similar pero con una menor especificidad (75%, P < .001). Conclusiones: En este estudio piloto, los parámetros cinéticos k2 y KP del {sup 82}Rb, los cuales son estimados usando un modelo compartimental usado comúnmente para flujo sanguíneo miocárdico, diferenciaron el miocardio hibernante del cicatricial. Se necesita estudiar más a fondo para evaluar la utilidad clínica para la predicción del beneficio posterior a la revascularización [Chinese] Chinese Abstract: 背景: 铷-82({sup 82}Rb)药代动力学可能区分梗死与功能受损但存活的心肌(冬眠心肌)。我们将探讨{sup 82}Rb药代动力学与存活心肌的关系,并与常规的{sup 82}Rb和{sup 18}F-氟脱氧葡萄糖(FDG)灌注-代谢PET显像进行比较。 方法: 连续纳入120名血运重建前评估存活心肌的患者和37名正常志愿者。获得静息{sup 82}Rb 3D-PET动态采集数据;采用标准化的高胰岛素 - 正葡萄糖钳夹试验得到{sup 18}F-FDG 3D PET代谢显像数据; 通过房室模型计算{sup 82}Rb动力学参数k{sub 1},k{sub 2}和分配系数(KP)。 结果: 以Rb-FDG灌注代谢显像鉴定疤痕心肌组和冬眠心肌组,两组的{sup 82}Rb节段性 k{sub 2}值和KP值有明显差异(k{sub 2}, 0.42 ± 0.25 vs 0.22 ± 0.09 min{sup −1}; P < .0001; KP, 1.33 ± 0.62 vs 2.25 ± 0.98 ml/g; P < .0001)。以Rb-FDG灌注代谢显像为诊断标准,{sup 82}Rb节段性 KP对疤痕和冬眠心肌鉴别效能的c指数,敏感性和特异性分别是0.809, 76%和84%。节段性k{sub 2}的鉴别效能与KP相似,但特异性较低(75%,P < .001)。 结论: 在本试验性研究中,通过常规用于{sup 82}Rb心肌血流量测定的房室模型计算出的{sup 82}Rb动力学参数k{sub 2}和KP,可以有效的区分冬眠心肌和瘢痕心肌。 但需要进一步的研究来评估其对预测血运重建是否获益的临床价值。.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

ENTERPRISE SRS: LEVERAGING ONGOING OPERATIONS TO ADVANCE RADIOACTIVE WASTE MANAGEMENT TECHNOLOGIES

The Savannah River Site (SRS) is repurposing its vast array of assets to solve future national issues regarding environmental stewardship, national security, and clean energy. The vehicle for this transformation is Enterprise SRS which presents a new, strategic view of SRS as a united endeavor for “all things nuclear” as opposed to a group of distinct and separate entities with individual missions and organizations. Key among the Enterprise SRS strategic initiatives is the integration of research into facilities in conjunction with ongoing missions to provide researchers from other national laboratories, academic institutions, and commercial entities the opportunity to demonstrate their technologies in a relevant environment and scale prior to deployment. To manage that integration of research demonstrations into site facilities, The DOE Savannah River Operations Office, Savannah River Nuclear Solutions, and the Savannah River National Laboratory (SRNL) have established a center for applied nuclear materials processing and engineering research (hereafter referred to as the Center). The key objective of this initiative is to bridge the gap between promising transformational nuclear materials management advancements and large-scale deployment of the technology by using SRS assets (e.g. facilities, staff, and property) for those critical engineering-scale demonstrations necessary to assure the successful deployment of new technologies. The Center will coordinate the demonstration of R&D technologies and serve as the interface between the engineering-scale demonstration and the R&D programs, essentially providing cradle-to-grave support to the R&D team during the demonstration. While the initial focus of the Center will be on the effective use of SRS assets for these demonstrations, the Center also will work with research teams to identify opportunities to perform R&D demonstrations at other facilities. Unique to this approach is the fact that these SRS assets will continue to accomplish DOE’s critical nuclear material missions (e.g., processing in H-Canyon and plutonium storage in K-Area). These demonstrations can be accomplished in a more cost-effective manner through the use of existing facilities in conjunction with ongoing missions. Essentially, the R&D program would not need to pay the full operational cost of a facility, just the incremental cost of performing the demonstration. Current Center activities have been focused on integrating advanced safeguards monitoring technology demonstrations into the SRS H-Canyon and advanced location technology demonstrations into K-Area Materials Storage. These demonstrations are providing valuable information to researchers and program owners. In addition these demonstrations are providing the Center with an improved protocol for demonstration management that can be exercised across the entire SRS (and to offsite venues) to ensure that future demonstrations are done efficiently and provide an opportunity to use these unique assets for multiple purposes involving national laboratories, academia, and commercial entities. Key among the envisioned future use of SRS assets is the demonstration of new radioactive waste management technologies critical for advancing the mission needs of the DOE-EM program offices in their efforts to cleanup 107 sites across the United States. Of particular interest is the demonstration of separations technologies in H-Canyon. Given the modular design of H-Canyon, those demonstrations would be accomplished using a process frame. The demonstration equipment would be installed on the process frame and that frame would then be positioned into an H-Canyon cell so that the demonstration is performed in a radiological environment involving prototypic nuclear materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Enterprise SRS: leveraging ongoing operations to advance radioactive waste management technologies

The Savannah River Site (SRS) is re-purposing its vast array of assets to solve future national issues regarding environmental stewardship, national security, and clean energy. The vehicle for this transformation is Enterprise SRS which presents a new, strategic view of SRS as a united endeavor for 'all things nuclear' as opposed to a group of distinct and separate entities with individual missions and organizations. Key among the Enterprise SRS strategic initiatives is the integration of research into facilities in conjunction with ongoing missions to provide researchers from other national laboratories, academic institutions, and commercial entities the opportunity to demonstrate their technologies in a relevant environment and scale prior to deployment. To manage that integration of research demonstrations into site facilities, The DOE Savannah River Operations Office, Savannah River Nuclear Solutions, and the Savannah River National Laboratory (SRNL) have established a center for applied nuclear materials processing and engineering research (hereafter referred to as the Center). The key objective of this initiative is to bridge the gap between promising transformational nuclear materials management advancements and large-scale deployment of the technology by using SRS assets (e.g. facilities, staff, and property) for those critical engineering-scale demonstrations necessary to assure the successful deployment of new technologies. The Center will coordinate the demonstration of R and D technologies and serve as the interface between the engineering-scale demonstration and the R and D programs, essentially providing cradle-to-grave support to the R and D team during the demonstration. While the initial focus of the Center will be on the effective use of SRS assets for these demonstrations, the Center also will work with research teams to identify opportunities to perform R and D demonstrations at other facilities. Unique to this approach is the fact that these SRS assets will continue to accomplish DOE's critical nuclear material missions (e.g., processing in H-Canyon and plutonium storage in K-Area). These demonstrations can be accomplished in a more cost-effective manner through the use of existing facilities in conjunction with ongoing missions. Essentially, the R and D program would not need to pay the full operational cost of a facility, just the incremental cost of performing the demonstration. Current Center activities have been focused on integrating advanced safeguards monitoring technology demonstrations into the SRS H-Canyon and advanced location technology demonstrations into K-Area Materials Storage. These demonstrations are providing valuable information to researchers and program owners. In addition these demonstrations are providing the Center with an improved protocol for demonstration management that can be exercised across the entire SRS (and to offsite venues) to ensure that future demonstrations are done efficiently and provide an opportunity to use these unique assets for multiple purposes involving national laboratories, academia, and commercial entities. Key among the envisioned future use of SRS assets is the demonstration of new radioactive waste management technologies critical for advancing the mission needs of the DOE-EM program offices in their efforts to cleanup 107 sites across the United States. Of particular interest is the demonstration of separations technologies in H-Canyon. Given the modular design of H-Canyon, those demonstrations would be accomplished using a process frame. The demonstration equipment would be installed on the process frame and that frame would then be positioned into an H-Canyon cell so that the demonstration is performed in a radiological environment involving prototypic nuclear materials. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Prelithiated SiO x /Graphite-NMC811 Cells: Capacity Loss, Impedance Rise and Hidden Degradation Pathways Revealed Using Three-Electrode Diagnostics

Electrodes containing SiO x /graphite (Gr) materials are attractive as anodes for high-energy lithium-ion batteries. However, their mechanical deformation, electrochemical response, and impedance evolution during long-term cycling are strongly coupled, complicating accurate diagnosis of performance fade mechanisms. In this work, the behavior of electrochemically prelithiated SiO x /Gr anodes paired with NMC811 cathodes is systematically investigated using techniques that include in-situ dilatometry, three-electrode electrochemistry, and multiscale post-cycling microscopy. The SiO x /Gr electrode exhibits a maximum expansion of 49% upon lithiation to 10 mV vs Li + /Li, with 84% of the expansion and 91% of the capacity being reversible. In full cells, relatively stable cycling with only 12% capacity fade over 500 cycles is observed. Three-electrode experiments reveal cell-level impedance growth, which is dominated by the NMC811 cathode: the SiO x /Gr anode exhibits minimal net impedance rise and an initial impedance decrease at low potentials. Despite this apparent electrochemical stability, cross-sectional SEM, PFIB tomography, and cryo-STEM reveal irreversible anode thickening caused by the accumulation of an inorganic-rich solid electrolyte interphase (SEI) permeating the anode bulk. Electrode potential-shift analysis further demonstrates that Li + ions released from lithium reservoirs in the prelithiated anode mask true lithium inventory loss during aging. These results demonstrate that low-expansion SiO x /Gr anodes can simultaneously exhibit favorable cycling and impedance metrics while undergoing substantial, hidden degradation, underscoring the importance of electrode-resolved diagnostics for evaluating prelithiated silicon-based anodes.

25 ENERGY STORAGE↗
DOE OSTI2011

EVALUATION OF ARG-1 SAMPLES PREPARED BY CESIUM CARBONATE DISSOLUTION DURING THE ISOLOK SME ACCEPTABILITY TESTING

Evaluation of Defense Waste Processing Facility (DWPF) Chemical Process Cell (CPC) cycle time identified several opportunities to improve the CPC processing time. The Mechanical Systems & Custom Equipment Development (MS&CED) Section of the Savannah River National Laboratory (SRNL) recently completed the evaluation of one of these opportunities - the possibility of using an Isolok sampling valve as an alternative to the Hydragard valve for taking DWPF process samples at the Slurry Mix Evaporator (SME). The use of an Isolok for SME sampling has the potential to improve operability, reduce maintenance time, and decrease CPC cycle time. The SME acceptability testing for the Isolok was requested in Task Technical Request (TTR) HLW-DWPF-TTR-2010-0036 and was conducted as outlined in Task Technical and Quality Assurance Plan (TTQAP) SRNLRP-2011-00145. RW-0333P QA requirements applied to the task, and the results from the investigation were documented in SRNL-STI-2011-00693. Measurement of the chemical composition of study samples was a critical component of the SME acceptability testing of the Isolok. A sampling and analytical plan supported the investigation with the analytical plan directing that the study samples be prepared by a cesium carbonate (Cs{sub 2}CO{sub 3}) fusion dissolution method and analyzed by Inductively Coupled Plasma - Optical Emission Spectroscopy (ICP-OES). The use of the cesium carbonate preparation method for the Isolok testing provided an opportunity for an additional assessment of this dissolution method, which is being investigated as a potential replacement for the two methods (i.e., sodium peroxide fusion and mixed acid dissolution) that have been used at the DWPF for the analysis of SME samples. Earlier testing of the Cs{sub 2}CO{sub 3} method yielded promising results which led to a TTR from Savannah River Remediation, LLC (SRR) to SRNL for additional support and an associated TTQAP to direct the SRNL efforts. A technical report resulting from this work was issued that recommended that the mixed acid method be replaced by the Cs{sub 2}CO{sub 3} method for the measurement of magnesium (Mg), sodium (Na), and zirconium (Zr) with additional testing of the method by DWPF Laboratory being needed before further implementation of the Cs{sub 2}CO{sub 3} method at that laboratory. While the SME acceptability testing of the Isolok does not address any of the open issues remaining after the publication of the recommendation for the replacement of the mixed acid method by the Cs{sub 2}CO{sub 3} method (since those issues are to be addressed by the DWPF Laboratory), the Cs{sub 2}CO{sub 3} testing associated with the Isolok testing does provide additional insight into the performance of the method as conducted by SRNL. The performance is to be investigated by looking to the composition measurement data generated by the samples of a standard glass, the Analytical Reference Glass - 1 (ARG-1), that were prepared by the Cs{sub 2}CO{sub 3} method and included in the SME acceptability testing of the Isolok. The measurements of these samples were presented as part of the study results, but no statistical analysis of these measurements was conducted as part of those results. It is the purpose of this report to provide that analysis, which was supported using JMP Version 7.0.2.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

A Systems Biology Approach to Energy Flow in H 2 Producing Microbial Communities: Microbial Mats

This report describes the results of work conducted at NASA Ames Research Center, in collaboration with investigators at Lawrence Livermore National Laboratory, during the time period 12/15/2014 to 12/15/2017. The work was an extension of a collaboration with LLNL that began in 2008. Work this reporting period focused primarily on tasks related to microbial mats from both the Elkhorn Slough and Baja California field sites, including the analysis and publication of data produced prior to 12/15/2014. During this reporting period, in addition to the microbial mat work, we also conducted a series of experiments with a particular algal-bacterial association (C. sorokiniana and A. brasilense). A number of aspects of this well-characterized algal-bacterial association enabled us not only to further our understanding of interactions between these particular organisms, but to apply that knowledge and techniques to our collection of microorganisms isolated from microbial mats. Microbial mat experiments focused both on intact mat communities and on cultures of organisms isolated from the mats (the Microbial Mat Living Library). In a series of co-culture experiments, we documented both positive and negative interactions amongst heterotrophic and autotrophic isolates of microbial mat microorganisms. One particularly important and novel mat cyanobacterium (ESFC-1) was studied in detail. We developed techniques to pursue an investigation of functional redundancy (the idea that closely related organisms perform identical roles in a community) in cyanobacterial autotrophs in the Elkhorn Slough microbial mat. In those experiments, we documented numerous instances of increases in growth rate between co-cultures of two organisms (relative to their growth rate in isolation) performing what would seem to be identical functional roles. Simplified microbial mat communities consisting of organisms from the Microbial Mat Living Library were constructed and studied in laboratory experiments. The “constructed mats” were grown in standard laboratory glassware and plasticware, but cultures were also combined with artificial materials in an effort to re-create the three-dimensional structure of naturally occurring microbial mats. These constructed mats re-created a number of functions attributable to natural microbial mats (N-fixation, H2-production) and simplified their study using molecular ecological techniques due to the smaller number of microbial “species” present. Cyanobacteria which migrated in response to vertical variations in light intensity (irradiance) obtained characteristic positions in constructed mats that were similar to their positions in natural mats. A detailed investigation of nitrogen cycling in both the Baja California and Elkhorn Slough microbial mats was initiated during this reporting period. The nitrogen cycle in the microbial mats has not been studied in depth, despite the fact that nitrogen usually limits growth in marine environments. The organisms conducting nitrogen cycling in both microbial mats were studied using the genomes available from earlier work on these mats, as well as with a targeted approach using molecular ecological methods developed here. Quantitative measurements of rates of nitrogen transformations were made using stable isotopically labeled nitrogen. The processes quantified and examined using molecular ecological methods included: nitrogen fixation, ammonification, ammonium and nitrate assimilation, denitrification, anaerobic oxidation of ammonium, and dissimilatory nitrate reduction to ammonium. In a series of experiments designed to examine a potential application for microbial mats, we demonstrated that both Elkhorn Slough and Baja California microbial mats were very effective in removing large quantities of both nitrate and ammonium from waste streams containing these compounds at levels where they would be considered to be pollutants. Considerable effort was expended during this reporting period to analyze, and prepare for publication, metagenomes and metatranscriptomes collected from two experimental manipulations of microbial mats. The first, a diel study, was conducted in November 2011, while the second, an investigation of the effects of sulfate on community composition, was conducted during this reporting period. For the earlier study, reference-based and reference-free methods were used to assess microbial ecology and genetic partitioning in these complex microbial systems, and that work is available as a pre-print. Four metagenomes from the same experiment were published. In the second, longer (nearly 200 day) manipulation, rRNA iTag libraries for cDNA and DNA were analyzed to determine the effects of sulfate concentration on microbial mat community composition over the course of the experiment. Work on the algal-bacterial association (Chlorella sorokiniana and Azospirillum brasilense) focused initially on demonstrating the transfer of carbon and nitrogen between the partners, using stable isotopic labeling and the LLNL NanoSIMS. Subsequently, the potential role of diazotrophy (nitrogen fixation) by the bacterial partner in supporting the growth of the association was assessed in a series of experiments. It appears to be the case that, although the bacterial partner demonstrably increases the fitness of the algae under nitrogen limitation, and cells of C. sorokiniana receive nitrogen originally fixed from atmospheric nitrogen by A. brasilense, the amount of nitrogen obtained by diazotrophy is too small to explain the increase in fitness.

08 HYDROGEN↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗
DOE OSTI2022

High Temperature Steam Electrolysis Process Performance and Cost Estimates

Technology readiness levels (TRLs) of electrolysis systems have dramatically increased in recent years as the interest in clean hydrogen production and decarbonization of transportation, industrial and other sectors increases across the globe. This is especially true of high temperature steam electrolysis (HTSE) / solid oxide electrolysis cell (SOEC) systems which show promise of much higher system efficiencies than other more developed electrolysis technologies. This possibility of higher efficiencies of HTSE / SOEC systems has been previously assumed to be theoretically possible but in recent years it has become less theoretical and more realistic as an increasing amount of suppliers complete lab and pilot tests showing very promising results. Research in the areas of manufacturing techniques, material selection, electrode and electrolyte compositions, and balance of plant size and integration continues at a fast pace as an increasing number of suppliers both internationally and domestically become involved. The advantages of HTSE become more pronounced when HTSE is coupled with nuclear power plants (NPPs). This is because thermal energy produced by the nuclear reactor can be used in a series of heat transfer loops and heat exchangers to vaporize HTSE feedwater, which drastically improves the economics of the process. Idaho National Laboratory (INL) has been very involved in the research and modeling of HTSE systems for a number of years, in collaboration with other national laboratories, academia, and industry stakeholders both on the hydrogen production as well as the hydrogen demand side. The modeling completed over the years on a large variety of projects has led to a wealth of knowledge at INL including in the area of the technoeconomic assessment (TEA) of HTSE systems. TEAs include process modeling of the HTSE systems to calculate system energy requirements and equipment sizing, followed by estimation of capital and operating costs to enable calculation of the levelized cost of hydrogen (LCOH). The TEA work performed has produced incremental improvements and tuning of the methods, assumptions, models, and results of the analyses as well as providing some opportunities for validating these results. The purpose of this document is to record the current baseline HTSE analyses led by INL to show the current status of assumptions and costs of these systems. Given the rapid development of this technology, the variety of suppliers entering the space, and the increasing attention government and industry are giving to such systems, this document may be updated on a periodic basis with updated analysis and assumptions. This document compiles various analyses results and approaches completed over a period of years into a single document to be used as a baseline going forward. It represents what the INL HTSE analysis group assumes to be the internal best estimate of the current operation, costs, and landscape of the HTSE industry state of the art capability for current SOEC technology in an Nth-of-a-Kind (NOAK) plant, which in this study is defined as existence of the manufacturing capacity to support previous deployment of N = 100 count of 25 MWe modular HTSE blocks (with modular equipment component cost reductions specified as following a 95% learning curve). That said, This is a public document and as such so no proprietary data was used or included in this report. There may be HTSE suppliers that have performance specifications, and cost estimates, and test data that differ from the analysis presented in this document. This document is meant to be a best conservative estimate of the technology and not an absolute reference.

08 HYDROGEN↗
DOE OSTI2022

High Temperature Steam Electrolysis Process Performance and Cost Estimates - DOE Hydrogen Program AMR Presentation

Technology readiness levels (TRLs) of electrolysis systems have dramatically increased in recent years as the interest in clean hydrogen production and decarbonization of transportation, industrial and other sectors increases across the globe. This is especially true of high temperature steam electrolysis (HTSE) / solid oxide electrolysis cell (SOEC) systems which show promise of much higher system efficiencies than other more developed electrolysis technologies. This possibility of higher efficiencies of HTSE / SOEC systems has been previously assumed to be theoretically possible but in recent years it has become less theoretical and more realistic as an increasing amount of suppliers complete lab and pilot tests showing very promising results. Research in the areas of manufacturing techniques, material selection, electrode and electrolyte compositions, and balance of plant size and integration continues at a fast pace as an increasing number of suppliers both internationally and domestically become involved. The advantages of HTSE become more pronounced when HTSE is coupled with nuclear power plants (NPPs). This is because thermal energy produced by the nuclear reactor can be used in a series of heat transfer loops and heat exchangers to vaporize HTSE feedwater, which drastically improves the economics of the process. Idaho National Laboratory (INL) has been very involved in the research and modeling of HTSE systems for a number of years, in collaboration with other national laboratories, academia, and industry stakeholders both on the hydrogen production as well as the hydrogen demand side. The modeling completed over the years on a large variety of projects has led to a wealth of knowledge at INL including in the area of the technoeconomic assessment (TEA) of HTSE systems. TEAs include process modeling of the HTSE systems to calculate system energy requirements and equipment sizing, followed by estimation of capital and operating costs to enable calculation of the levelized cost of hydrogen (LCOH). The TEA work performed has produced incremental improvements and tuning of the methods, assumptions, models, and results of the analyses as well as providing some opportunities for validating these results. The purpose of this document is to record the current baseline HTSE analyses led by INL to show the current status of assumptions and costs of these systems. Given the rapid development of this technology, the variety of suppliers entering the space, and the increasing attention government and industry are giving to such systems, this document may be updated on a periodic basis with updated analysis and assumptions. This document compiles various analyses results and approaches completed over a period of years into a single document to be used as a baseline going forward. It represents what the INL HTSE analysis group assumes to be the internal best estimate of the current operation, costs, and landscape of the HTSE industry state of the art capability for current SOEC technology in an Nth-of-a-Kind (NOAK) plant, which in this study is defined as existence of the manufacturing capacity to support previous deployment of N = 100 count of 25 MWe modular HTSE blocks (with modular equipment component cost reductions specified as following a 95% learning curve). That said, this is a public document and as such so no proprietary data was used or included in this report. There may be HTSE suppliers that have performance specifications, and cost estimates, and test data that differ from the analysis presented in this document. This document is meant to be a best conservative estimate of the technology and not an absolute reference.

08 HYDROGEN↗
DOE OSTI2022

Batteries (2021 Annual Progress Report)

This document summarizes the progress of VTO battery R&D projects supported during the fiscal year 2021 (FY 2021). In FY 2021, the DOE VTO battery R&D funding was approximately $\$$115 million. Its R&D focus was on the development of high-energy batteries for EVs as well as very high-power devices for hybrid vehicles. The electrochemical energy storage roadmap (which can be found at the EERE Roadmap web page2) describes ongoing and planned efforts to develop electrochemical storage technologies for EVs. To advance battery technology, which can in turn improve market penetration of PEVs, the program investigates various battery chemistries to overcome specific technical barriers, e.g., battery cost, performance, life (both the calendar life and the cycle life), its tolerance to abusive conditions, and its recyclability/sustainability. VTO R&D has had considerable success, lowering the cost of EV battery packs to $\$$185/kWh in 2019 (representing more than 80% reduction since 2008) yet even further cost reduction is necessary for EVs to achieve head-to-head cost competitiveness with ICEs (without Federal subsidies). In addition, today’s batteries also need improvements in such areas as their ability to accept charging at a high rate, referred to as extreme fast charging (XFC) (15 minute charge) – to provide a “refueling” convenience similar to ICEs, and the ability to operate adequately at low temperatures. Research into “next-gen lithium-ion” batteries which would provide such functionalities is one of the R&D focus areas. VTO is funding research on both “next gen” chemistries (which employ an alloy anode and/or a high voltage cathode) and beyond lithium-ion (BLI) chemistries (which can, for example, employ a lithium metal anode).

25 ENERGY STORAGE↗
DOE OSTI2012

A Preliminary Analysis of Dose Rates Associated with ITER CVCS Equipment/Area Location

A preliminary analysis of the ITER Chemical and Volume Control System (CVCS) Area was performed to assess dose rates outside the walls and ceiling of the facility after 1.5 years of operation at shutdown, 2 days, and 10 days after shutdown. For this purpose a simplified Monte Carlo computer model was developed using the MCNP (MCNP5 Ver. 1.51) code. Two components are included: the smaller filter tank and the larger ion exchanger. These pieces of equipment are associated with the Integrated Blanket ELM Divertor Primary Heat Transfer System, which will have the largest dose rates associated with activated corrosion products during operation in comparison with other systems. The ion exchanger contained two source regions, a 1.2-m-thick resin bed above a 0.55 m-thick skirt, and a 0.8-m-thick water region. The filter constituted an additional source. Thus the model consisted of three sources (filter, resin, water), homogeneously distributed within the appropriate source regions. However, much of the results (that address individual isotopes) are presented with the two sources in the ion exchanger combined. In these cases the sources are referred to as the 'ion exchanger source' and the 'filter source.' Dimensions for the facility and components, as well as source isotopes and strengths, and material densities, were supplied by US ITER. Because of its simplification, the model does not contain pipes. Consequently, radiation streaming through pipe penetrations, radiation emanating from the pipes, and shielding from the pipes were not considered in this analysis. Dose rates on the outside of two walls and the ceiling were calculated. The two walls are labeled as the 'long' wall (aligned with the X-axis) and the 'short' wall (aligned with the Y-axis). These walls and ceiling were nominally set to 30-cm-thick concrete. In the original analysis, standard concrete (2.3 g/cc density) was used. In addition to the shielding walls/ceiling, a floor and an additional wall opposite the long wall were added for photon scattering contributions. These were both 10-cm-thick, standard concrete structures. Other components (tanks, pipes, etc.), that were not included in the model, would potentially add additional scattering and shielding. Possibly these additional effects will be addressed in a later, more detailed analysis. The room was 29.6 m in length (X-axis), but was limited to 15 m in the model. The inside width (Y axis) and height (Z axis) were 4 m and 3.4 m, respectively. The origin for the model was located inside the room at the corner opposite the long wall and adjacent to the short wall at the floor level. The room was filled with air at standard temperature and pressure. The stainless steel (SS304) wall thicknesses for the ion exchanger and filter were 2.2 cm and 0.8 cm, respectively. The axial center of the filter was located 140 cm from the short wall and 100 cm from the long wall (outer surface). The axial center of the ion exchanger was located 440 cm from the short wall and 250 cm from the long wall (inner surface). The resin was assumed to be a homogeneous mixture of equal atom density fractions of hydrogen and carbon* at a specified density of 1.136 g/cc. The filter material was assumed to be homogeneous carbon at a specified density of 1.8 g/cc. If the filter media were stainless steel and the accumulated activity were the same, the dose rate outside the filter would be lower, provided the density of the stainless steel sintered filter material is significantly higher than 1.8g/cc. The densities of the water and air were assumed to be 1.0 g/cc and 1.096E-3 g/cc, respectively. The model included 10 small volumes placed outside the model adjacent to the wall at locations where the dose rates were expected to be highest and which showed to a degree the fall-off of the dose rate with distance along a particular wall or ceiling. These 'tally cells' are shown in Fig. 2 and are described in Table 1. Each cell had dimensions of 50 cm x 50 cm x 1 cm and was oriented so that the 1-cm-thick dimension was perpendicular to the wall against which the cell was located. Also, smaller tally volumes were placed at 5 cm (updated model), 30 cm, 50 cm, and 100 cm from each source, both radially from the outside of each component at the height of each source mid-plane, and vertically, along the axial centerline, above the ion-exchanger and below the filter. (For the ion exchanger, the vertical distance was limited to 75 cm because of interference from the ceiling.) These tally regions can be seen in Fig. 3. Each cell had dimensions of 5 cm x 5 cm x 1 cm, oriented so that the 1-cm-thick dimension was perpendicular to the X, Y or Z axis.

08 HYDROGEN↗