SEARCH · Engineering Papers

Results for “occupancy modeling”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 613 records · Page 34

All sources NASA NTRS DOE OSTI

DOE OSTI2021

A bespoke health risk assessment methodology for the radiation protection of astronauts

An alternative approach that is particularly suitable for the radiation health risk assessment (HRA) of astronauts is presented. The quantity, Radiation Attributed Decrease of Survival (RADS), representing the cumulative decrease in the unknown survival curve at a certain attained age, due to the radiation exposure at an earlier age, forms the basis for this alternative approach. Results are provided for all solid cancer plus leukemia incidence RADS from estimated doses from theoretical radiation exposures accumulated during long-term missions to the Moon or Mars. For example, it is shown that a 1000-day Mars exploration mission with a hypothetical mission effective dose of 1.07 Sv at typical astronaut ages around 40 years old, will result in the probability of surviving free of all types of solid cancer and leukemia until retirement age (65 years) being reduced by 4.2% (95% CI 3.2; 5.3) for males and 5.8% (95% CI 4.8; 7.0) for females. RADS dose–responses are given, for the outcomes for incidence of all solid cancer, leukemia, lung and female breast cancer. Results showing how RADS varies with age at exposure, attained age and other factors are also presented. The advantages of this alternative approach, over currently applied methodologies for the long-term radiation protection of astronauts after mission exposures, are presented with example calculations applicable to European astronaut occupational HRA. Some tentative suggestions for new types of occupational risk limits for space missions are given while acknowledging that the setting of astronaut radiation-related risk limits will ultimately be decided by the Space Agencies. Suggestions are provided for further work which builds on and extends this new HRA approach, e.g., by eventually including non-cancer effects and detailed space dosimetry.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2026

Ten questions concerning low-cost indoor air quality sensors: Perspectives from research and practice

Low-cost indoor air quality (IAQ) sensors are increasingly being used in homes and commercial and public buildings, driven by growing concerns about the impact of air on health, cognitive performance, and occupant wellbeing. These sensors offer a potentially transformative opportunity to increase spatial and temporal coverage of IAQ monitoring at a fraction of the cost of conventional reference instruments. However, their widespread use raises questions around accuracy, calibration, placement, data handling and interpretation, and integration into existing standards and workflows. This paper presents ten critical questions concerning the use of low-cost IAQ sensors in buildings, drawing on the latest empirical research, field deployments, and emerging practice. It discusses potential frameworks for deployment and evaluation, examines current sensor capabilities for measuring common pollutants, identifies methodological gaps in validation and uncertainty quantification, and outlines the extent to which existing IAQ standards can accommodate sensor-based evidence. The paper also explores how monitoring needs and deployment models vary by building type, the potential of real-time IAQ data to support building operations, and the ethical and legal implications of widespread sensor use. While significant challenges remain in ensuring data quality and building stakeholder trust, new applications are emerging through open data initiatives and advances in analytics and visualization. As the technology, science, and standards co-evolve, low-cost IAQ sensors are poised to become integral to routine building operation, building science, and environmental health research.

Parkinson, Thomas↗

DOE OSTI2023

Benefits assessment of cool skin and ventilated cavity skin: Saving energy and mitigating heat and grid stress

This study assessed the energy-saving and climate-adaptive potential of cool skin and ventilated cavity skin facade technologies in Seoul's high-rise apartment buildings. We created weather scenarios for historical, mid-term future, and long-term future conditions using Coordinated Regional Downscaling EXperiment (CORDEX) method. Building energy simulations were conducted on a South Korean high-rise apartment model to evaluate their performance under different weather conditions. The results indicate that cool skin and ventilated cavity skin technologies can save cooling energy during summers but lead to heating energy penalties in winters. Ventilated cavity skin outperforms cool skin, offering better cooling energy savings and reduced heating penalties. Combining both technologies yields the highest overall energy savings, with 7 %, 9 %, and 10 % cooling energy savings for cool skin, ventilated cavity skin, and the combined package, respectively. However, cool skin increases heating energy consumption by 5 %, while ventilated cavity skin has minimal impact on heating energy. These envelope technologies also reduce peak electricity demand by at least 5 %, 8 %, and 9 %, respectively. They contribute to heat stress reduction, enhance resilience, and decrease extreme heat risks for occupants during power outages by at least 18 % under various weather conditions. Considering the prevalence of aging high-rise apartments in South Korea, adopting these envelope renovation strategies can effectively reduce cooling loads, enhance thermal comfort, and boost resilience under future climates, while avoiding costly reconstruction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

DOE OSTI2022

Mortality among Tennessee Eastman Corporation (TEC) uranium processing workers, 1943–2019

Background: There are few occupational studies of women exposed to ionizing radiation. During World War II, the Tennessee Eastman Corporation (TEC) operated an electromagnetic field separation facility of 1152 calutrons to obtain enriched uranium (235U) used for the Hiroshima atomic bomb. Thousands of women were involved in these operations. Materials and methods: We report a new study was conducted of 13,951 women and 12,699 men employed at TEC between 1943 and 1947 for at least 90 days. Comprehensive dose reconstruction techniques were used to estimate lung doses from the inhalation of uranium dust based on airborne measurements. Vital status through 2018/2019 was obtained from the National Death Index, Social Security Death Index, Tennessee death records and online public record databases. Analyses included standardized mortality ratios (SMRs) and Cox proportional hazards models. Results: Most workers were hourly (77.7%), white (95.6%), born before 1920 (58.3%), worked in dusty environments (57.0%), and had died (94.9%). Vital status was confirmed for 97.4% of the workers. Women were younger than men when first employed: mean ages 25.0 years and 33.0 years, respectively. The estimated mean absorbed dose to the lung was 32.7 mGy (max 1048 mGy) for women and 18.9 mGy (max 501 mGy) for men. The mean dose to thoracic lymph nodes (TLNs) was 127 mGy. Statistically significant SMRs were observed for lung cancer (SMR 1.25; 95% CI 1.19, 1.31; n = 1654), nonmalignant respiratory diseases (NMRDs) (1.23; 95% CI 1.19, 1.28; n = 2585), and cerebrovascular disease (CeVD) (1.13; 95% CI 1.08, 1.18; n = 1945). For lung cancer, the excess relative rate (ERR) at 100 mGy (95% CI) was 0.01 (–0.10, 0.12; n = 652) among women, and –0.15 (–0.38, 0.07; n = 1002) among men based on a preferred model for men with lung doses <300 mGy. NMRD and non-Hodgkin lymphoma were not associated with estimated absorbed dose to the lung or TLN. Conclusions: There was little evidence that radiation increased the risk of lung cancer, suggesting that inhalation of uranium dust and the associated high-LET alpha particle exposure to lung tissue experienced over a few years is less effective in causing lung cancer than other types of exposures. There was no statistically significant difference in the lung cancer risk estimates between men and women. The elevation of certain causes of death such as CeVD is unexplained and will require additional scrutiny of workplace or lifestyle factors given that radiation is an unlikely contributor since only the lung and lymph nodes received appreciable dose.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2020

Native glycosylated HIV-1 Env in silico ensemble

The computationally modeled datasets generated in this study, namely the natively glycosylated SOSIP Env and the uniform mannose-9 glycosylated SOSIP Env ensembles will be submitted as Mendeley dataset server as required by the journal publishers, for public availability. These include two sets of Protein Data Bank (PDB)ensembles of 1000 structures each. The files are in the standardized PDB format. Each of the constituent ensemble structures are separated by the ‘END’ tag within the files. Snapshots from the beginning and end of each data set are given here. The column descriptions are as follows: Col1 –ATOM tag; Col 2 –atom number; COL 3 –atom name; COL4 –residue name; COL 5 –chain identifier; COL 6 –residue number; COL. 7,8,9 –X,Y,Z coordinates of atom in 3Dspace; COL 10 –Occupancy Factor; COL 11 -Temperature factor; COL 12 –segment identifier; COL 13 –element symbol.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Hydrogen Localization and Cluster Formation in α-Zr from First-Principles Investigations

We report alpha-zirconium (α-Zr) is a hydrogen atom host material used in nuclear energy and semiconducting applications due to Zr's excellent properties such as corrosion resistance, low thermal neutrons cross-section, and thermodynamically favorable interstitial sequestering of H atoms. Herein we use density functional theory simulations to systematically analyze the initial stages of H insertion in the Zr matrix, and determine optimal hydrogen localization, distribution, and clustering tendencies from a thermodynamics and kinetics perspective. Our results suggest that H occupation of tetrahedral sites is strongly favored, consistent with previous experimental and theoretical studies. Further, a cooperative effect in H localization is shown where H atoms favor clustering. The H pair is found to be the most stable by occupying tetrahedral sites with pairs at second nearest-neighbor positions (TTn2). Among the four H atom clusters, the most favorable configuration has two TTn2 pairs forming "box " or "zig-zag" shaped-cluster with the pairs separated by 3.03 or 3.25 Å, respectively. Nudged elastic band simulations suggest that the formation of TTn2 is facile and is limited by the small diffusion barrier of the monomer of less than 0.1 eV. Further, the formation routes for the 4H atom clusters are also presented. The current study can serve as a foundation to systematically model H atom clustering in metals and alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Simulating regional workforce impacts of decarbonizing integrated steelmaking

Global efforts to mitigate climate change are increasing pressure on heavy manufacturing industries to decarbonize production. The iron and steel industry is responsible for 7% of CO 2 emissions globally (2% in the United States) and is often a major employer in the regions where iron and steel is produced. Understanding the future prospects for workers in regions with high CO 2 emitting industries—including impacts of phasing out or evolving such industries—will be critical for informing regional economic and clean energy strategies. We simulate the impact of an “in-place” transition that replaces today’s integrated production with direct reduced iron (DRI) used in electric arc furnaces (EAFs), using Southwest Pennsylvania as an application of our generalizable approach. Our results suggest that the integrated steelmaking workforce today has the skills, knowledge, and abilities (SKAs) to fill over 95% of all jobs required by DRI/EAF facilities, but the number of jobs is only 25% of those at integrated plants. We also find that some occupational groups have greater general transferability into the broader job market, while other groups, such as production workers, are ill-equipped today based on current SKAs to transition out of the iron and steel industry. Our methodology further suggests factors that limit transitions: Around 85% of occupations are more limited by missing skills, while 15% are more limited by insufficient wages. These results may help to improve the design of social policy and the targeting of retraining programs, while the simulation approach can be readily adapted for other regions and industries.

decarbonization↗

DOE OSTI2020

Lung cancer mortality among construction workers: implications for early detection

Objectives This study examined predictors of lung cancer mortality, beyond age and smoking, among construction workers employed at US Department of Energy (DOE) sites to better define eligibility for low-dose CT (LDCT) lung cancer screening. Methods Predictive models were based on 17 069 workers and 352 lung cancer deaths. Risk factors included age, gender, race/ethnicity, cigarette smoking, years of trade or DOE work, body mass index (BMI), chest X-ray results, spirometry results, respiratory symptoms, beryllium sensitisation and personal history of cancer. Competing risk Cox models were used to obtain HRs and to predict 5-year risks. Results Factors beyond age and smoking included in the final predictive model were chest X-ray changes, abnormal lung function, chronic obstructive pulmonary disease (COPD), respiratory symptoms, BMI, personal history of cancer and having worked 5 or more years at a DOE site or in construction. Risk-based LDCT eligibility demonstrated improved sensitivity, specificity and positive predictive value compared with current US Preventive Services Task Force guidelines. The risk of lung cancer death from 5 years of work in the construction industry or at a DOE site was comparable with the risk from a personal cancer history, a family history of cancer or a diagnosis of COPD. LDCT eligibility criteria used for DOE construction workers, which includes factors beyond age and smoking, identified 86% of participants who eventually would die from lung cancer compared with 51% based on age and smoking alone. Conclusions Results support inclusion of risk from occupational exposures and non-malignant respiratory clinical findings in LDCT clinical guidelines.

Public, Environmental & Occupational Health↗

DOE OSTI2025

Online and Offline Data Quality Monitoring for the Mu2e Calorimeter

This thesis presents the design, implementation, and validation of a calorimeter Data Quality Monitoring (DQM) toolchain for the Mu2e experiment at Fermilab. Mu2e searches for charged lepton flavor violation via coherent muon-to-electron conversion in the field of an aluminum nucleus, $\mu^- Al \rightarrow e^-Al$, a process whose observation would constitute clear evidence of physics beyond the Standard Model. Achieving target sensitivity requires stringent control of detector performance and data integrity during acquisition, as subtle issues in readout configuration, data formatting, or electronics behavior can compromise reconstruction and bias downstream analyzes. To address these challenges, this work develops a multi-layer DQM approach spanning both raw data validation and reconstructed digi-level diagnostics. At the low level, a fragment analysis component performs word- and bit-field decoding of calorimeter readout blocks, enabling sanity checks of the expected structure and producing detailed error and integrity statistics useful for commissioning and troubleshooting. At the digi level, the CaloDigiDQM analyzer is implemented within the art framework and transforms each CaloDigiCollection into a structured hierarchy of ROOT histograms designed for fast drill-down diagnostics. The module generates coherent monitoring views at global, disk, board, and channel granularity, including occupancy, waveform-derived features (baseline, RMS, peak amplitude and position), and left-right sensor consistency metrics. Detector-aware channel-to-electronics mapping is performed through the conditions system (CaloDAQMap), ensuring that diagnostics remain aligned with hardware identifiers used in operations. For end-to-end testing without reliance on live DAQ data, a synthetic CaloDigi producer is developed to generate realistic waveforms with controlled noise and pulse shapes. The resulting system supports both offline ROOT-file production and online operation, including optional histogram streaming through otsdaq via ots::HistoSender. This toolchain provides a practical and scalable foundation for calorimeter commissioning and stable data collection, enabling early detection of anomalies and reducing operational risk for Mu2e.

Vakulenko, Mark [Drew U.] (ORCID:0009000276197818)↗

DOE OSTI2024

IoT-Based Comfort Control and Fault Diagnostics System for Energy-Efficient Homes

This project studies an Internet of Things (IoT)-based comfort control and fault diagnostics system (referred as iComfort in this report) for energy-efficient homes. The system delivers an occupant-comfort-oriented thermal environment adaptive to fault scenarios and achieves HVAC energy savings in a cost-effective and straightforward way. This smart iComfort home system consists of the following key features. 1) Cost-effectiveness and scalability of the entire hardware and software system: The system includes low-cost temperature, humidity, and airflow sensors, and a Raspberry Pi-based local hub that interfaces with the cloud and IoT-enabled devices. The cost is low, not only for sensors, but also the costs associated with sensor installation, system setup and commissioning, data communication and storage, and data analytics (e.g., the development of automated fault detection and diagnosis (AFDD), as well as adaptive control strategies that are both computationally efficient and practical to implement). 2) Energy performance and user satisfaction: The system delivers user satisfaction and energy savings. This includes a) ease of use, b) optimal occupant thermal comfort, and c) accurate system feedback (e.g., low false alarm of AFDD strategies). 3) Favorable demonstrated prototype performance: The prototype tested at the Pacific Northwest National Laboratory (PNNL) Lab Homes demonstrates the accuracy of fault detections and diagnoses and shows thermal comfort improvement and energy savings through adaptive and optimal HVAC operations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Use of an Alternative Conceptual Model of Vadose Zone Heterogeneity to Evaluate Past Tank Leaks and Other Unplanned Releases within a Tank Farm at the Hanford Site - 20061

Washington State Department of Ecology (Ecology) requested that U.S. Department of Energy (DOE)-Office of River Protection (ORP) consider an evaluation of effects of fine-grained thin sediment layers on transport with a separate alternative conceptual model in its evaluation of the potential impact of tank leaks and other unplanned releases within the tank farm at the Hanford Site. For this alternative model, Ecology recommended that the model be developed based on the general framework of fine-grained units identified by a stakeholder group in their interpretations of variability in moisture content data collected in the vicinity of Waste Management Area (WMA) C. In discussions with DOE-ORP, Ecology acknowledged that the underlying data and interpretations of the occurrence and lateral continuity of the fine-grained thin layers identified by a stakeholder group are uncertain. However, DOE-ORP agreed to Ecology's recommendation and has provided support for the requested evaluation that involved development of an alternative model based on the general framework of the unpublished report by the stakeholder. DOE-ORP considered this evaluation to be a hypothetical evaluation of vadose zone heterogeneities at WMA C. General observations from the range of simulation cases examined in the evaluation of the effects of hypothetical vadose zone heterogeneities at WMA C are as follows. - The movement of the center of mass of the simulated plumes was generally vertically downward below the source for all simulations, including those that incorporated the hypothetical fine-grained units. - All simulations that incorporated hypothetical heterogeneity produced additional plume spreading over what was produced in simulations using Equivalent Homogeneous Media (EHM) model(s)a. The spreading resulted in a broadening of the fringes of the plume, resulting in a wider region of low concentration, but lower peak concentrations associated with the center of mass of the plume. - Simulations that used the silty-sand hydraulic properties, suggested by Ecology for the hypothetical fine-grained units, generally produced similar spreading and slightly lower peak mass flux at the water table when compared to the EHM modeling results. a The EHM-based models used at WMA C do not explicitly include small-scale fine-grained heterogeneities used in the model advocated by Ecology. - Simulations that used the silty-sand hydraulic properties, suggested by Ecology for the hypothetical fine-grained units, generally produced less spreading and an earlier arrival of mass flux at the water table when compared to the use of another set of hydraulic properties from a silty-sand sample collected at a nearby disposal facility. - The EHM representation of the vadose zone generally produced higher peak mass flux and an earlier occurrence of peak fluxes at the water table compared to all analyses incorporating additional hypothetical heterogeneity. Results of this alternative model evaluation of past leaks provided some insight into the transport effects of vadose zone heterogeneities at WMA C that helped resolve Ecology's comments and issues related to the effects of vadose zone heterogeneities on past leaks and losses from the WMA C tank farms area. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

What's in a Name? Developing a Standardized Taxonomy for HVAC System Faults

Faults occurring in heating, ventilation and air-conditioning (HVAC) systems have significantly negative impacts on building energy consumption, occupant comfort, and indoor air quality. In the past thirty years, extensive research has been conducted on fault detection and diagnostics (FDD) methods, and there are now dozens of commercially available FDD software tools. Growing adoption of FDD tools has the potential to generate a massive and useful data set on fault characteristics. However, the lack of a unifying taxonomy is a significant barrier to efficient analysis and evaluation of FDD outputs. Therefore, there is a strong need to develop a robust taxonomy which can better represent and interpret FDD output data. This paper documents the development of a unifying taxonomy for HVAC system faults in commercial buildings, with initial focus on air handling units, variable air volume terminal units, and roof top unit systems. The developed fault taxonomy employs both a physical hierarchy of HVAC equipment and a cause-effect relationship model as tools to better understand and support root cause analysis for HVAC faults. A variable air volume terminal unit is used as an example to demonstrate the application of the developed fault taxonomy. The taxonomy has short-term application in a major U.S. study on fault prevalence, and promises longer term benefits to FDD software developers and building operators by creating a foundation for improved approaches to identifying and resolving HVAC faults.

Chen, Yimin↗

DOE OSTI2022

A multi-level load shape clustering and disaggregation approach to characterize patterns of energy consumption behavior

This study presents representative electrical load shapes, disaggregated to the end-use level, for over 5000 customer clusters across California’s residential, commercial, industrial and agricultural sectors. We developed a novel, multi-level load shape clustering approach for residential and commercial sectors leveraging interval meter data for over 350,000 California utility customers collected as a part of the Phase 4 California Demand Response (DR) Potential Study. The clustering approach allowed us to identify typical consumption patterns and categorize customers based on their daily load shape displayed throughout the year. For example, we were able to identify customers with particular energy technologies such as electric vehicles and rooftop solar, as well as building occupancy types such as restaurants, grocery stores and even unoccupied buildings, based solely on whole-building interval data. We then combined the load shape-based clusters with other customer information including building type, climate, geographical area, total consumption and low-income status, to create a set of customer clusters based on both demographics and usage patterns. Total cluster electricity demand was then disaggregated into a wide variety of end-uses using weather normalization and other publicly available end-use load shape datasets. The resulting disaggregated cluster load shapes will be released in anonymized form as part of the Phase 4 DR Potential Study. They will have wide-ranging applications in energy research and policy analysis, including estimation of energy efficiency (EE) and DR potential on the end-use level, time-dependent valuation of EE savings, building stock modeling, and developing customer targeting strategies for EE and DR programs.

Murthy, Samanvitha↗

DOE OSTI2021

Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux

Motivated by increasing experimental evidence of exotic magnetism in low-dimensional iron-based materials, we present a comprehensive theoretical analysis of magnetic states of the multiorbital Hubbard ladder in the orbital-selective Mott phase (OSMP). Here, the model we used is relevant for iron-based compounds of the AFe 2 X 3 family (where A=Cs, Rb, Ba, K are alkali metals and X=S, Se are chalcogenides). To reduce computational effort, and obtain almost exact numerical results in the ladder geometry, we utilize a low-energy description of the Hubbard model in the OSMP—the generalized Kondo-Heisenberg Hamiltonian. Our main result is the doping vs interaction magnetic phase diagram. We reproduce the experimental findings on the AFe 2 X 3 materials, especially the exotic block magnetism of BaFe 2 Se 3 (antiferromagnetically coupled 2×2 ferromagnetic islands of the ↑↑↓↓ form). As in recent studies of the chain geometry, we also unveil block magnetism beyond the 2×2 pattern (with block sizes varying as a function of the electron doping) and also an interaction-induced frustrated block-spiral state (a spiral order of rigidly rotating ferromagnetic islands). Moreover, we predict new phases beyond the one-dimensional system: a robust regime of phase separation close to half filling, incommensurate antiferromagnetism for weak interaction, and a quantum spin-flux phase of staggered plaquette spin currents at intermediate doping. Finally, exploiting the bonding/antibonding band occupations, we provide an intuitive physical picture giving insight into the structure of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Multicriterion benefit evaluation methodology for safety enhancements in nuclear power plants and application for FLEX strategies

Here we propose a multicriterion benefit evaluation (MCBE) methodology for evaluating costs and benefits of implementing safety enhancements in nuclear power plants. The MCBE methodology establishes a comprehensive evaluation scope using multiple evaluation criteria (including public risk, occupational risk, plant revenue, and plant cost) and multiple contexts (including plant normal operations, incidents, and accidents). The MCBE methodology formulates a benefit or cost element as the product of a monetary consequence and its occurrence-likelihood change. The MCBE methodology also incorporates a decision maker’ preferences toward occurrence likelihood and monetary consequence into cost and benefit estimations through a modified usage of cumulative prospect theory. This paper applies the MCBE methodology to the implementation of diverse and flexible coping strategy (FLEX) in a generic nuclear power plant as an illustrative example. The FLEX benefits are evaluated through three types of influence paths: plant safety enhancement, risk-informed activities, and potential additional credit of FLEX in supporting plant operation and maintenance-efficiency improvement. The benefit-to-cost ratio (BCR) of FLEX implementation is calculated. Sensitivity analyses are conducted to examine the impacts of modeling assumptions and input parameter values on the BCR.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

Chemical bonding in americium oxides probed by X-ray spectroscopy

The electronic structure and the chemical state in Am binary oxides and Am-doped UO 2 were studied by means of X-ray absorption spectroscopy at shallow Am core (4d and 5d) edges. In particular, the Am 5f states were probed and the nature of their bonding to the oxygen states was analyzed. The interpretation of the experimental data was supported by the Anderson impurity model (AIM) calculations which took into account the full multiplet structure due to the interaction between 5f electrons as well as the interaction with the core hole. The sensitivity of the branching ratio of the Am 4d 3/2 and 4d 5/2 X-ray absorption lines to the chemical state of Am was shown using Am binary oxides as reference systems. The observed ratio for Am-doped UO 2 suggests that at least at low Am concentrations, americium is in the Am(III) state in the UO 2 lattice. To confirm the validity of the applied AIM approach, the analysis of the Am 4f X-ray photoelectron spectra of AmO 2 and Am 2 O 3 was also performed which revealed a good agreement between experiment and calculations. As a whole, AmO 2 can be classified as the charge-transfer compound with the 5f occupancy (n ƒ ) equal to 5.73 electrons, while Am 2 O 3 is rather a Mott–Hubbard system with n ƒ = 6.05.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Slater transition methods for core-level electron binding energies

Methods for computing core-level ionization energies using self-consistent field (SCF) calculations are evaluated and benchmarked. These include a “full core hole” (or “ΔSCF”) approach that fully accounts for orbital relaxation upon ionization, but also methods based on Slater’s transition concept in which the binding energy is estimated from an orbital energy level that is obtained from a fractional-occupancy SCF calculation. A generalization that uses two different fractional-occupancy SCF calculations is also considered. The best of the Slater-type methods afford mean errors of 0.3–0.4 eV with respect to experiment for a dataset of K-shell ionization energies, a level of accuracy that is competitive with more expensive many-body techniques. An empirical shifting procedure with one adjustable parameter reduces the average error below 0.2 eV. Here, this shifted Slater transition method is a simple and practical way to compute core-level binding energies using only initial-state Kohn–Sham eigenvalues. It requires no more computational effort than ΔSCF and may be especially useful for simulating transient x-ray experiments where core-level spectroscopy is used to probe an excited electronic state, for which the ΔSCF approach requires a tedious state-by-state calculation of the spectrum. As an example, we use Slater-type methods to model x-ray emission spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗