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At least 109 records · Page 6

Analysis of the Fe 2p XPS for hematite α Fe2O3: Consequences of covalent bonding and orbital splittings on multiplet splittings

The origins of the complex Fe 2p X-Ray Photoelectron Spectra (XPS) of hematite (α-Fe2O3) are analyzed and related to the character of the bonding in this compound. This analysis provides a new and novel view of the reasons for XPS binding energies (BEs) and BE shifts, which deepens the current understanding and interpretation of the physical and chemical significance of the XPS. In particular, many-body effects are considered for the initial and the final, 2p-hole configuration wavefunctions. It is shown that a one-body or one-configuration analysis is not sufficient and that the many-body, many-determinantal, and many-configurational character of the wavefunctions must be taken into account to describe and understand why the XPS intensity is spread over an extremely large number of final 2p-hole multiplets. The focus is on the consequences of angular momentum coupling of the core and valence open shell electrons, the ligand field splittings of the valence shell orbitals, and the degree of covalent mixing of the Fe(3d) electrons with the O(2p) electrons. Novel theoretical methods are used to estimate the importance of these various terms. An important consequence of covalency is a reduction in the energy separation of the multiplets. Although shake satellites are not considered explicitly, the total losses of intensity from the angular momentum multiplets to shake satellites is determined and related to the covalent character of the Fe-O interaction. The losses are found to be the same for Fe 2p1/2 and 2p3/2 ionization.

Bagus, Paul S. (ORCID:0000000349315217)↗

Assessing the Consequences of Postclosure Criticality in Spent Nuclear Fuel

The U.S. Department of Energy is funding research into studying the consequences of postclosure criticality on the performance of a generic repository by (1) identifying the features, events, and processes (FEPs) that need to be considered in such an analysis, (2) developing the tools needed to model the relevant FEPs in a postclosure performance assessment, and (3) conducting analyses both with and without the occurrence of a postclosure criticality and comparing the results. Here, this paper describes progress in this area of research and presents the results to date of analyzing the consequences of a postulated steady-state criticality in a hypothetical saturated shale repository. Preliminary results indicate that postclosure criticality would not affect repository performance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

OBSERVATIONAL EVIDENCE FOR THE CAUSES AND CONSEQUENCES OF CHROMOSPHERIC RECONNECTION

The chromospheric anemone jets with an inverse “Y” shape are ubiquitous, as revealed by the Solar Optical Telescope observations. These jets are considered to be consequences of chromospheric magnetic reconnections. Although these jets have been studied intensively, the dynamics and their driving causes remain unclear observationally. In this work, we report a case of a chromospheric jet showing complete observational evidence for the cause and consequence of chromospheric intermittent reconnection. The intermittent eruption of this jet shows two distinct quasi-periods, 50–60 s and 600–700 s. The short-period eruptions may be related to the plasmoid-induced reconnection, and the long-period ones may be interpreted as sequences of cycles of energy storage and release during magnetic reconnections. The observations also reveal Alfvénic waves with a mean period around 88 s and a maximum transverse displacement around 0.″26. The jet is hosted by a loop moving smoothly with a horizontal speed of ∼0.4 km s{sup −1}. Our results provide observational evidence supporting the magnetic reconnection model of the formation of the chromospheric jets with related products, in which the loop advection drives intermittent magnetic reconnections, and the reconnection outflows carrying plasmoids collide further with the ambient field lines and finally excite waves and jets.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluation of Repurposing Archetypal Preventive Radiological/Nuclear Detectors to the Consequence Management Mission

In the first hours or days after an unplanned release of radioactive material to the environment, the radiation detection instruments most widely available to local first responders may be those currently fielded for interdiction missions. This study investigated how such preventative radiological / nuclear detection instruments could perform if repurposed to consequence management missions. A representative sample of three archetypes (body-worn, human carried, and other/large detection volume) encompassed six categories: personal radiation detector, extended range personal radiation detector, personal emergency radiation detector, radio-isotope identification device, human portable detector/backpack, and vehicle mounted large detection volume. Overall 19 models of equipment were included in the study. Laboratory evaluations were designed to assess the capabilities of the instruments in four consequence management missions: exposure rate, integrated exposure, radiation survey, and contamination screening. As applicable, the evaluations included measurement of exposure rate, integrated exposure, overrange response, and angular response. The results were compared to benchmarks from the American National Standards Institute ANSI N42.49A. The performance of the instruments for initial screening for contamination was assessed by an automated radioactive source moving past the detectors at various speeds and distances. The results demonstrate that if the equipment is used in accordance with the mission analysis and categories, and within the original equipment manufacturer specifications, it is possible to achieve sufficient accuracy to estimate and document doses to responders, plan entries into contaminated areas, detect contamination, and protect the public, until such time as outside resources arrive with sufficient numbers of standard health physics instruments and personnel dosimetry to replace the preventative radiological / nuclear detection instruments. Finally, this evaluation campaign was conducted to complement the National Council on Radiation Protection and Measurements Report-179 on Guidance for Emergency Response Dosimetry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Review of Cybersecurity Risk and Consequences for Critical Infrastructure

This paper reviews the state of the art in risk assessment and consequences related to critical infrastructure. Different risk assessment methods are analyzed based on their goals, application domains, impacts, and consequences. This paper depicts an in-depth analysis of the existing risk assessment methods and highlights the advantages, and disadvantages associated with those methods. In addition, this paper also articulates the research challenges that are associated with developing an economically quantifiable risk assessment method or framework.

Touhiduzzaman, Md↗

Deep fluid circulation within crystalline basement rocks and the role of hydrologic windows in the formation of the Truth or Consequences, New Mexico low‐temperature geothermal system

Abstract Hot springs can occur in amagmatic settings, but the mechanisms of heating are often obscure. We have investigated the origin of the Truth or Consequences, New Mexico low‐temperature (approximately 41°C) hot springs in the southern Rio Grande Rift. We tested two hypotheses that could account for this amagmatic geothermal anomaly: lateral forced convection in a gently dipping carbonate aquifer and circulation through high‐permeability crystalline basement rocks to depths of 8 km that is then focused through an overlying faulted hydrologic window. These hypotheses were tested using a regional two‐dimensional hydrothermal model. Model parameters were constrained by calibrating to measured temperatures, specific discharge rates, and groundwater residence times. We collected 16 temperature profiles, 11 geochemistry samples, and 6 carbon‐14 samples within the study area. The geothermal waters are Na + /Cl − ‐dominated and have apparent groundwater ages ranging from 5500 to 11 500 years. Hot‐spring geochemistry is consistent with water/rock interaction in a silicate geothermal reservoir, rather than a carbonate system. Peclet number analysis of temperature profiles suggests that specific discharge rates beneath Truth or Consequences range from 2 to 4 m year −1 . Geothermometry indicates maximum reservoir temperatures are around 170°C. Observed measurements were reasonably reproduced using the deep circulation permeable‐basement modeling scenario (10 −12 m 2 ) but not the lateral forced‐convection carbonate‐aquifer scenario. Focused geothermal discharge is the result of localized faulting, which has created a hydrologic window through a regional confining unit. In tectonically active areas, such as the Rio Grande Rift, deep groundwater circulation within fractured crystalline basement may play a more prominent role in the formation of geothermal systems than has generally been acknowledged.

Pepin, J.↗

Ecosystem consequences of introducing plant growth promoting rhizobacteria to managed systems and potential legacy effects

The rapidly growing industry of crop biostimulants leverages the application of plant growth promoting rhizobacteria (PGPR) to promote plant growth and health. However, introducing nonnative rhizobacteria may impact other aspects of ecosystem functioning and have legacy effects; these potential consequences are largely unexplored. Nontarget consequences of PGPR may include changes in resident microbiomes, nutrient cycling, pollinator services, functioning of other herbivores, disease suppression, and organic matter persistence. Importantly, we lack knowledge of whether these ecosystem effects may manifest in adjacent ecosystems. The introduced PGPR can leave a functional legacy whether they persist in the community or not. Legacy effects include shifts in resident microbiomes and their temporal dynamics, horizontal transfer of genes from the PGPR to resident taxa, and changes in resident functional groups and interaction networks. Ecosystem functions may be affected by legacies PGPR leave following niche construction, such as when PGPR alter soil pH that in turn alters biogeochemical cycling rates. Here, we highlight new research directions to elucidate how introduced PGPR impact resident microbiomes and ecosystem functions and their capacity for legacy effects.

59 BASIC BIOLOGICAL SCIENCES↗

SU-E-T-613: Dosimetric Consequences of Systematic MLC Leaf Positioning Errors

Purpose: The purpose of this study is to determine the dosimetric consequences of systematic MLC leaf positioning errors for clinical IMRT patient plans so as to establish detection tolerances for quality assurance programs. Materials and Methods: Dosimetric consequences were simulated by extracting mlc delivery instructions from the TPS, altering the file by the specified error, reloading the delivery instructions into the TPS, recomputing dose, and extracting dose-volume metrics for one head-andneck and one prostate patient. Machine error was simulated by offsetting MLC leaves in Pinnacle in a systematic way. Three different algorithms were followed for these systematic offsets, and are as follows: a systematic sequential one-leaf offset (one leaf offset in one segment per beam), a systematic uniform one-leaf offset (same one leaf offset per segment per beam) and a systematic offset of a given number of leaves picked uniformly at random from a given number of segments (5 out of 10 total). Dose to the PTV and normal tissue was simulated. Results: A systematic 5 mm offset of 1 leaf for all delivery segments of all beams resulted in a maximum PTV D98 deviation of 1%. Results showed very low dose error in all reasonably possible machine configurations, rare or otherwise, which could be simulated. Very low error in dose to PTV and OARs was shown in all possible cases of one leaf per beam per segment being offset (<1%), or that of only one leaf per beam being offset (<.2%). The errors resulting from a high number of adjacent leaves (maximum of 5 out of 60 total leaf-pairs) being simultaneously offset in many (5) of the control points (total 10–18 in all beams) per beam, in both the PTV and the OARs analyzed, were similarly low (<2–3%). Conclusions: The above results show that patient shifts and anatomical changes are the main source of errors in dose delivered, not machine delivery. These two sources of error are “visually complementary” and uncorrelated (albeit not additive in the final error) and one can easily incorporate error resulting from machine delivery in an error model based purely on tumor motion.

60 APPLIED LIFE SCIENCES↗

SU-G-206-16: Investigation of Dosimetric Consequence Via Cone-Beam CT Based Dose Reconstruction in Hepatocellular Carcinoma Radiotherapy

Purpose: Many patients with technically unresectable or medically inoperable hepatocellular carcinoma (HCC) had hepatic dosimetric variations as a result of inter-fraction anatomical deformation. This study was conducted to assess the hepatic dosimetric consequences via reconstructing weekly dose in HCC patients receiving three dimensional conformal radiation therapy. Methods: Twenty-one HCC patients with 21 planning CT (pCT) scans and 63 weekly Cone-beam CT (CBCT) scans were enrolled in this investigation. Among them, six patients had been diagnosed of radiation induced liver disease (RILD) and the other fifteen patients had good prognosis after treatment. And each patient had three weekly CBCT before re-planning. In reconstructing CBCT-based weekly dose, we registered pCT to CBCT to provide the correct Hounsfield units for the CBCT using gradient-based deformable image registration (DIR), and this modified CBCT (mCBCT) were introduced to enable dose calculation.To obtain the weekly dosimetric consequences, the initial plan beam configurations and dose constraints were re-applied to mCBCT for performing dose calculation, and the mCBCT were extrapolated to 25 fractions. Besides, the manually delineated contour was propagated automatically onto the mCBCT of the new patient by exploiting the deformation vectors field, and the reconstructed weekly dose was mapped back to pCT to understand the dose distribution difference. Also, weekly dosimetric variations were compared with the hepatic radiation tolerance in terms of D50 and Dmean. Results: Among the twenty-one patients, the three weekly D50 increased by 0.7Gy, 5.1Gy and 6.1Gy, respectively, and Dmean increased by 0.9%, 4.7% and 5.5%, respectively. For patients with RILD, the average values of the third weekly D50 and Dmean were both high than hepatic radiation tolerance, while the values of patients without RILD were below. Conclusion: The planned dose on pCT was not a real dose to the liver, and the liver overdose increased the risk of RILD. The author would like to express great thanks to Lei Xing, Daniel S Kapp and Yong Yang in the Stanford University School of Medicine for their valuable suggestions to this work. This work is supported by NSFC(61471226), China Postdoctoral Science Foundation (2015T80739,2014M551949) and research funding from Shandong Province (JQ201516).

60 APPLIED LIFE SCIENCES↗

Assuring Quality in High-Consequence Engineering

In high-consequence engineering organizations, such as Sandia, quality assurance may be heavily dependent on staff competency. Competency-dependent quality assurance models are at risk when the environment changes, as it has with increasing attrition rates, budget and schedule cuts, and competing program priorities. Risks in Sandia's competency-dependent culture can be mitigated through changes to hiring, training, and customer engagement approaches to manage people, partners, and products. Sandia's technical quality engineering organization has been able to mitigate corporate-level risks by driving changes that benefit all departments, and in doing so has assured Sandia's commitment to excellence in high-consequence engineering and national service.

42 ENGINEERING↗

Consequences of Modification of Photosystem Stoichiometry and Amount in Cyanobacteria

The proposed research seeks to address two interconnected, important questions that impact photosynthetic processes and that reflect key differences between the photosynthetic systems of cyanobacteria and plants or algae. The first question is what are the reasons and consequences of the high photosystem I / photosystem II (PS I/PS II) ratio in many cyanobacteria, vs. a ratio that is close to unity in many plants and algae. The corresponding hypothesis is that most of PS I functions in cyclic electron transport, and that reduction in PS I will result primarily in a shortage of ATP rather than reducing power. This hypothesis will be tested by reducing the amount of PS I by changing the promoter region of the psaAB operon in the cyanobacterium Synechocystis sp. PCC 6803 and generating a range of mutants with different PS I content and thereby different PS I/PS II ratios, with some of the mutants having a PS II/PS I ratio closer to that in plants. The resulting mutants will be probed in terms of their growth rates, electron transfer rates, and P700 redox kinetics. A second question relates to a Mehler-type reaction catalyzed by two flavoproteins, Flv1 and Flv3, that accept electrons from PS I and that potentially function as an electron safety valve leading to no useful purpose of the photosynthesis-generated electrons. The hypothesis to be tested is that Flv1 and Flv3 use the electrons for useful purposes such as cyclic electron flow around PS I. This hypothesis will be tested by analysis of a mutant strain lacking flv3, the gene for one of the flavoproteins. This research is important for a more detailed understanding of the consequences of photosystem stoichiometry and amounts in a living system. Such an understanding is critical for not only insights in the regulatory systems of the organism but also to guide the development of biological or bio-hybrid systems for solar energy conversion into fuels.

59 BASIC BIOLOGICAL SCIENCES↗

White Paper on Consequence Assessment of Transport of Hazardous Materials for PHMSA

This document describes a proposed methodology for assessing the consequences of accidents during transport of hazardous materials in the form of compressed gases as liquids in the United States. A quantitative population effect risk metric for a transport plan in terms of population numbers and effects is described. Quantitative results provide the Pipeline and Hazardous Materials Safety Administration (PHMSA) a means for evaluating routes, times, and other plans for material movement. Hazard releases are modeled with a consequence assessment tool maintained by the Defense Threat Reduction Agency (DTRA) that uses the Second-Order Closure Integrated Puff (SCIPUFF) atmospheric transport and dispersion model. LandScan TM 2016 USA Day and Night distributions are used for population data.

54 ENVIRONMENTAL SCIENCES↗

A Domain-Specific Language for High-Consequence Control Software

While most software development for control systems is directed at what the system is supposed to do (i.e., function), high-consequence controls must account for what the system is not supposed to do (i.e., safety, security and reliability requirements). A Domain Specific Language (DSL) for high-consequence digital controls is proposed. As with similar tools for the design of controls, the DSL will have plug-in modules for common controller functions. However, the DSL will also augment these modules with attendant "templates" that aid in the proof of safety, security and reliability requirements, not available in current tools. The object is to create a development methodology that makes construction of high-assurance control systems as easy as controls that are designed for function alone.

97 MATHEMATICS AND COMPUTING↗

Building Fire Consequence Index at Sandia National Laboratories

The intent of the Building Fire Consequence Index (BFCI) at Sandia National Laboratories (SNL) is to provide a method to rank buildings based on the consequence of a fire in that building. This indexing tool will be used to determine the frequency a building's fire protection assessment (FPA) will be performed. Per DOE O 420.1C Chg. 1, Facility Safety, a FPA must be conducted annually (for facilities with a replacement value in excess of $100 million, facilities considered a high hazard, or those in which vital programs are involved), every three years (for remaining low and ordinary hazard facilities), or at a frequency with appropriate justification approved by the Depaitinent of Energy (DOE) head of field element. The BFCI provides a method for a graded approach utilizing a scoring criteria for various categories such as replacement plant value, building content value, hazards, mission dependency index, etc. when assigning FPA frequencies1.

42 ENGINEERING↗

Postclosure Criticality Consequence Analysis - Scoping Phase

Commercial generation of energy via nuclear power plants in the United States (U.S.) has generated thousands of metric tons of spent nuclear fuel (SNF), the disposal of which is the responsibility of the U.S. Department of Energy (DOE) (Nuclear Waste Policy Act of 1982). Any repository licensed to dispose of the SNF must meet requirements regarding the long-term performance of the repository. In evaluating the long-term performance of the repository, one of the events that may need to be considered is the SNF achieving a critical configuration. Of particular interest is the potential behavior of SNF in dual-purpose canisters (DPCs), which are currently being used to store the SNF but were not designed for permanent disposal. As part of a multiyear plan that is currently being developed for the DOE, a two-phase study has been initiated to examine the potential consequences, with respect to long-term repository performance, of criticality events that might occur during the postclosure period in a hypothetical repository containing DPCs. Phase I, a scoping phase, consists of generating an approach intended to be a starting point for the development of the modeling tools and techniques that may eventually be required either to exclude criticality from or include criticality in a performance assessment (PA) as appropriate. The Phase I approach will be used to guide the analyses and simulations done in Phase II to further the development of these modeling tools and techniques as well as the overall knowledge base. The purpose of this report is to document the approach created during Phase I. The study discussed herein focuses on the consequences of criticality in a DPC; it does not address the probability of occurrence of a criticality event. This approach examines two types of criticality events for SNF disposed of in a single type of DPC: a steady-state criticality and a transient criticality. The steady-state critical event is characterized by a relatively low constant power output over 10,000 years, while the transient critical event is characterized by a power spike that lasts on the order of seconds. Possible effects of the criticality are an increase in the radionuclide inventory; an increase in temperature; and a change in the chemistry inside the waste package, along with a change in radionuclide solubilities, fuel degradation rates, and steel corrosion rates. Additionally, for transient criticality the possibility of mechanical damage to the engineered and natural barriers also exists.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Preliminary Radioisotope Screening for Off-site Consequence Assessment of Advanced Non-LWR Systems

Currently a set of 71 radionuclides are accounted for in off-site consequence analysis for LWRs. Radionuclides of dose consequence are expected to change for non-LWRs, with radionuclides of interest being type-specific. This document identifies an expanded set of radionuclides that may need to be accounted for in multiple non-LWR systems: high temperature gas reactors (HTGRs); fluoride-salt-cooled high-temperature reactors (FHRs); thermal-spectrum fluoride-based molten salt reactors (MSRs); fast-spectrum chloride-based MSRs; and, liquid metal fast reactors with metallic fuel (LMRs) Specific considerations are provided for each reactor type in Chapter 2 through Chapter 5, and a summary of all recommendations is provided in Chapter 6. All identified radionuclides are already incorporated within the MACCS software, yet the development of tritium-specific and carbon-specific chemistry models are recommended.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

2021 Consequence Management Hotline Drill After Action Report

In March 2021, a functional area drill was held at the Remote Sensing Laboratory–Nellis that focused on using CBRNResponder and the Digital Field Monitoring (DFM) tablets for sample hotline operations and the new paper Sample Control Forms (SCFs) for sample collection. Participants included staff trained and billeted as sample control specialists and Consequence Management Response Team (CMRT) field monitoring personnel. Teams were able to successfully gather and transfer samples to the sample control hotline staff through the manual process, though there were several noted areas for improvement. In July and October 2021, two additional functional area drills were held at Sandia National Laboratories that focused on field sample collection and custody transfer at the sample control hotline for the Consequence Management (CM) Radiological Assistance Program (RAP) program. The overarching goal of the drills was to evaluate the current CM process for sample collection, sample drop off, and sample control using the CBRNResponder mobile and web-based applications. The July 2021 drill had an additional focus to have a subset of samples analyzed by the local analytical laboratory, Radiation Protection Sample Diagnostics (RPSD) laboratory, to evaluate the Laboratory Access portal on CBRNResponder. All three drills were able to accomplish their objectives however, there were several issues noted (Observations: 25 Urgent, 29 Important, and 22 Improvement Opportunities). The observations were prioritized according to their impact on the mission as well as categorized to align with the programmatic functional area required to address the issue. This report provides additional detail on each observation for skillset/program leads and software developers to consider for future improvement or mandatory efforts.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Understanding spatial and temporal drivers of variation in tree hydraulic processes and their consequences for climate feedbacks (Final Technical Report)

This is the final technical report from the first phase of a project that changed institutions. The grant was titled “Understanding spatial and temporal drivers of variation in tree hydraulic processes and their consequences for climate feedbacks.” The overall objectives of this project were to (1) provide model‐compatible datasets of key plant hydraulic traits and status for model evaluation, parameterization and validation and (2) use these data to pinpoint ecosystem responses to a changing hydroclimate by addressing both long‐term climatic drying and episodic extreme droughts. We planned to address the objectives with three research activities to quantify plant responses to chronic water stress and episodic drought: (1) generate high frequency observations of soil and plant hydraulic data across different landscape positions at multiple sites, (2) quantify plant hydraulic trait plasticity in response to experimental soil moisture reduction in situ in two central hardwood forests, and (3) simulate the carbon consequences of incorporating plant hydrodynamics and plant acclimation to water stress in the DOE‐sponsored plant hydrodynamics model FATES‐HYDRO. As of the transfer of this project to another institution, we had made substantial progress on activities 1 and 2, and started activity 3.

54 ENVIRONMENTAL SCIENCES↗