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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Towards Quantum-Limited Cryogenic Amplification for Multi-Qubit Platforms

Here we present the development of the building blocks of a Josephson parametric amplifier (JPA), namely the superconducting quantum interference device (SQUID) and the inductive pick-up coil that permits current coupling from a quantum dot into the SQUID. We also discuss our efforts in making depletion mode quantum dots using delta doped GaAs quantum wells. Because quantum dot based spin qubits utilize very low-level (~10 - 100pA), short duration (1ms - 1μs) current signals for state preparation and readout, these systems require close proximity cryogenic amplification to prevent signal corruption. Common amplification methods in these semiconductor quantum dots rely on heterojunction bipolar transistors (HBTs) and high electron mobility transistors (HEMTs) to amplify the readout signal from a single qubit. The state of the art for HBTs and HEMTs produce approximately 10µW of power when operating at high bandwidths. For few-qubit systems this level of heat dissipation is acceptable. However, for scaling up the number of qubits to several hundred or a thousand, the heat load produced in a 1 to 1 amplifier to qubit arrangement would overload the cooling capacity of a common dilution refrigerator, which typically has a cooling power of ~100µW at its base temperature. Josephson parametric amplifiers have been shown to dissipate ~1pW of power with current sensitivies on par with HBTs and HEMTs and with bandwidths 30 times that of HBTs and HEMTs, making them attractive for multi-qubit platforms. In this report we describe in detail the fabrication process flow for developing inductive pick-up coils and the fabrication and measurement of NbTiN and A1/A1Ox/A1 SQUIDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Site Environmental Report for 2016

Lawrence Berkeley National Laboratory (LBNL, Berkeley Lab) is a multi-program scientific facility operated by the University of California (UC) for the U.S. Department of Energy (DOE). Berkeley Lab’s research is focused on the physical, biological, environmental, and computational sciences with the objective of delivering scientific knowledge and discoveries pertinent to DOE’s mission. This annual report describes environmental protection activities and potential impacts resulting from LBNL operations conducted in 2016. The format and content of this report satisfy the requirements of both DOE Order 231.1B Admin Chg 1, Environment, Safety, and Health Reporting, and the operating contract between UC and DOE (DOE Contract No. DE-AC02-05CH11231, also known as Contract 31). Activities are planned and conducted with full regard to protecting employees, the public, and the environment, as well as complying with all applicable environmental, safety, and health laws and regulations. Berkeley Lab implements an Environmental Management System (EMS) to oversee these compliance activities and improve overall environmental performance while maintaining operational capability and sustaining its overall mission. The effectiveness of the EMS and environmental programs is reviewed annually as part of the operating contract’s performance evaluation process. For fiscal year (FY) 2016, which began October 1, 2015, and ended September 30, 2016, the EMS was given a performance rating of A minus for its management of environmental activities (on a scale from A plus as the highest grade to F as the lowest). The measurement and rating system was developed jointly by Berkeley Lab, UC, and DOE. The FY 2016 rating was based on how Berkeley Lab met the objective in DOE’s FY 2017 Performance Evaluation and Measurement Plan (Appendix B in Contract 31, Section J) of providing an efficient and effective EMS. To support this rating, Berkeley Lab prepared a list of projects completed during the performance period that achieved reduced environmental impacts. The EMS was also graded through the federal Office of Management and Budget’s EMS Annual Report Data, in which elements of the International Organization for Standardization (ISO) 14001 standard are rated and the degree of integration between the EMS and Berkeley Lab’s sustainable practices is measured. Overall scores fall into one of three categories: green (highest), yellow (middle), or red (lowest). For FY 2016, Berkeley Lab received a score of green, as described in more detail in Chapter 2. An overview of environmental protection and restoration programs is provided (Chapter 3), including information about compliance activities, operating permits, and regulatory agency inspections that occurred during 2016. Six minor violations issued during these inspections are discussed, one of which was rescinded in 2017. This report also includes information on environmental monitoring performed in 2016 (Chapter 4). The results of these monitoring activities confirmed that groundwater cleanup actions continue to show improving conditions, and all emissions and discharges from LBNL operations were within environmental compliance release limits with the exception of some stormwater discharges. While most stormwater discharges measured throughout the LBNL site fall within acceptable levels established by the state's stormwater permit, iron and aluminum exceeded permitted levels. Berkeley Lab is aggressively implementing controls to reduce iron and aluminum discharge levels. The controls include construction of asphaltic berms to restrain and filter runoff to storm drains, and installation of filtration units in storm drain basins to absorb metal contaminants. The radiological dose assessments (Chapter 5) performed in 2016 concluded that the maximum dose to a hypothetical resident from Berkeley Lab’s airborne radionuclide releases was approximately 0.12% of the DOE and U.S. Environmental Protection Agency annual limit of 10 millirem per year (mrem/year); the dose from all radiation sources at Berkeley Lab was approximately 0.1% of the average natural background radiation dose of 310 mrem/yr in the United States, and about 0.4% of the DOE annual limit of 100 mrem/yr from all sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The Effect of Kr-85 Decay to Rb-85 on Waste Forms - 17105

Krypton-85 (Kr-85) is a volatile radionuclide released during the reprocessing of used nuclear fuel (UNF). Prior to discharge of process off-gas streams to the environment, removal of Kr-85 is required to meet emission regulations. Once removed from the off-gas streams, Kr (containing stable Kr in addition to Kr-85) must be placed in storage until the Kr-85 has decayed to levels such that its potential release would meet regulatory guidelines. The current method of storage is high-pressure metal canisters. Historically, concerns have been expressed that the decay product of Kr-85, Rubidium-85 (Rb-85), could cause corrosion and weakening in the canisters that would ultimately lead to premature failure and release of Kr-85. Alternate methods and materials, such as matrix isolation in a vapor deposited metal and immobilization in zeolites, have been investigated as storage approaches for Kr. However, even these storage methods may become compromised due to the chemical effects of Rb-85 arising from the decay of Kr-85. A review was conducted of the available literature to examine topics relevant to the effects of Rb on the long-term storage of Kr-85, examine the source terms in the context of this concern, and suggest a path forward to resolve outstanding knowledge gaps. In the course of this analysis, several knowledge gaps were identified. Examples include: o The use of solid sorbents to potentially permit more Kr-85-bearing gas to be loaded into canisters, either at the pressures used in the current method or at significantly lower pressures. o A cost-to-benefit analysis is needed to ascertain the practicality of manufacturing waste forms for Kr-85 storage with solid sorbents. o The effects of radiation and chemical transmutation in solid sorbents or matrices for this application are virtually unknown. o Fundamental data are needed on corrosion rates and mechanisms as functions of Rb concentration, storage temperature, etc., for various storage approaches (e.g., as compressed gas or encapsulated in a getter material) and storage container materials. The present analysis focused on the available information regarding storage of Kr-85 in high-pressure containers. It was judged unlikely that such containers would be compromised by corrosion from the Rb decay product, especially if the Kr recovery operations result in a gas composition with very low oxygen content. However, this conclusion should be revisited based on preliminary data gathered from analysis of legacy Kr waste forms. These legacy waste forms are a result of experiments conducted at Idaho National Laboratory over 30 y ago and have been stored for more than three Kr-85 half-lives. Evaluation of these forms indicates significant corrosion, the cause of which has not been conclusively determined. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Ultrafast Graphene Light Emitters

Ultrafast electrically driven nanoscale light sources are critical components in nanophotonics. Compound semiconductor-based light sources for the nanophotonic platforms have been extensively investigated over the past decades. However, monolithic ultrafast light sources with a small footprint remain a challenge. Here in this paper, we demonstrate electrically driven ultrafast graphene light emitters that achieve light pulse generation with up to 10 GHz bandwidth across a broad spectral range from the visible to the near-infrared. The fast response results from ultrafast charge-carrier dynamics in graphene and weak electron-acoustic phonon-mediated coupling between the electronic and lattice degrees of freedom. We also find that encapsulating graphene with hexagonal boron nitride (hBN) layers strongly modifies the emission spectrum by changing the local optical density of states, thus providing up to 460% enhancement compared to the gray-body thermal radiation for a broad peak centered at 720 nm. Furthermore, the hBN encapsulation layers permit stable and bright visible thermal radiation with electronic temperatures up to 2000 K under ambient conditions as well as efficient ultrafast electronic cooling via near-field coupling to hybrid polaritonic modes under electrical excitation. These high-speed graphene light emitters provide a promising path for on-chip light sources for optical communications and other optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Site Environmental Report for 2017

Lawrence Berkeley National Laboratory (LBNL, Berkeley Lab) is a multi-program scientific facility operated by the University of California (UC) for the U.S. Department of Energy (DOE). Berkeley Lab’s research is focused on the physical, biological, environmental, and computational sciences with the objective of delivering scientific knowledge and discoveries pertinent to DOE’s mission. This annual report describes environmental protection activities and potential impacts resulting from LBNL operations conducted in 2017. The format and content of this report satisfy the requirements of both DOE Order 231.1B, Administrative Change 1 (Environment, Safety, and Health Reporting) and the operating contract between UC and DOE (DOE Contract No. DE-AC02-05CH11231, also known as Contract 31). Activities are planned and conducted with full regard to protecting employees, the public, and the environment, as well as complying with all applicable environmental, safety, and health laws and regulations. Berkeley Lab implements an Environmental Management System (EMS) to oversee these compliance activities and continually improve overall environmental performance while maintaining operational capability and sustaining its overall mission. The effectiveness of the EMS and environmental programs is reviewed annually as part of the performance evaluation process of Contract 31. For fiscal year (FY) 2017, which began October 1, 2016, and ended September 30, 2017, the EMS was given a performance rating of B plus for its management of environmental activities (on a scale from A plus as the highest grade to F as the lowest). The measurement and rating system was developed jointly by Berkeley Lab, UC, and DOE. The FY 2017 rating was based on how Berkeley Lab met the objective in DOE’s FY 2017 Performance Evaluation and Measurement Plan (Appendix B in Contract 31, Section J) of providing an efficient and effective EMS. Six significant accomplishments, which ranged from effective teaming on projects and with regulatory agencies to improved program assessment approaches, were factors in the rating. The EMS was also graded through the federal Office of Management and Budget’s annual EMS performance metrics, in which a reporting scorecard rates elements of the International Organization for Standardization (ISO) 14001 standard and the degree of integration between the EMS and Berkeley Lab’s sustainable practices. Overall scores fall into one of three categories: green (highest), yellow (middle), or red (lowest). For FY 2017, Berkeley Lab received a score of green, as described in more detail in Chapter 2. An overview of environmental protection and restoration programs is provided, including information about compliance activities, operating permits, and regulatory agency inspections that occurred during 2017. Thirteen minor violations issued during City of Berkeley inspections of above and underground storage tanks, treatment units, and hazardous waste storage areas are discussed in this chapter. This report also includes information on environmental monitoring performed in 2017. The results of these monitoring activities confirmed that groundwater cleanup actions continue to show improving conditions, and all emissions and discharges from LBNL operations were within environmental compliance release limits, with the exception of some stormwater discharges. Most stormwater discharges measured throughout the LBNL site fall within acceptable levels established by the state’s stormwater permit; however, iron and aluminum exceeded Numeric Action Levels. To reduce iron and aluminum discharge levels, Berkeley Lab is aggressively implementing controls such as construction of asphaltic berms and check dams to restrain and filter runoff to storm drains, and installation of filtration units in storm drain basins to collect sediment and absorb metal contaminants. The radiological dose assessments performed in 2017 concluded that the maximum potential dose to a hypothetical resident from Berkeley Lab’s airborne radionuclide releases was approximately 0.1% of the DOE and U.S. Environmental Protection Agency annual limit of 10 millirem per year (mrem/yr); the potential dose from all radiation sources at Berkeley Lab was approximately 0.06% of the average natural background radiation dose of 310 mrem/yr in the United States, and about 0.2% of the DOE annual limit of 100 mrem/yr from all sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Self-Assembling Cell-Free Systems for Scalable Bioconversion

This project focused on developing cell-free systems to directly express multi-enzyme catalysts and perform CO2 bioconversions for industrial chemical production. The use of cell-free expression (CFE) systems derived from bacterial lysates is emerging as a promising approach for biomanufacturing. CFEs are genetically programmable, permit the expression of toxic enzymes, and allow for rapid prototyping of metabolic pathways. Research Contributions: 1. Understanding the Area Investigated: This research advances the understanding of cell-free systems by demonstrating their capability to perform complex multi-enzyme reactions. By directly expressing multi-gene systems, CFEs avoid the high costs and inefficiencies associated with producing and purifying enzymes for multi-step pathways. 2. Technical Effectiveness and Economic Feasibility: The project successfully engineered a CFE-based multienzyme biocatalyst for the de novo synthesis of serine and glycine from CO2 equivalents (formate and bicarbonate) and ammonia. This method achieved a 30% conversion rate of formate into these industrially important amino acids. Additionally, an 8-gene CFE biocatalyst was developed to produce malate, conserving 43% of carbon that would otherwise be lost as CO2. This approach has the potential to reach higher carbon efficiency than microbial production. 3. Public Benefit: The cell-free production of chemicals like serine, glycine, and malate using electrochemically generated formate could significantly reduce CO2 emissions. For example, satisfying the global malate market with this method could avoid approximately 400,000 tons of CO2 emissions annually. This work demonstrates the potential of CFE systems to produce platform chemicals, contributing to environmental sustainability and reducing reliance on petrochemicals. Future Prospects: The CFE-based biocatalyst process could be extended to produce a variety of chemicals, including other industrial di-acids, aromatics, terpenes, alcohols, and polymers. This project showcases the capabilities of cell-free expression systems for prototyping carbon-conserving pathways and sustainably bioproducing platform chemicals, marking a significant step towards economically-viable industrial processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

This report summarizes the final product developed for the US DOE Small Business Innovation Research (SBIR) Phase II grant made to Engineering Mechanics Corporation of Columbus (Emc 2 ) between April 16, 2014 and August 31, 2016 titled ‘Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures’. Many US companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more cost-efficient overall with higher quality. One significant advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of small and large structures in weld fabrication industries. Industries that use virtual design and analysis tools have reduced material part size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Emc 2 ’s DOE SBIR Phase II final results to extend an existing, state-of-the-art software code, Virtual Fabrication Technology (VFT®), currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT® helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT® uses material properties, consumable properties, etc. as inputs. Through VFT®, manufacturing companies can avoid costly design changes after fabrication. This leads to the concept of joint design/fabrication where these important disciplines are intimately linked to minimize fabrication costs. Finally service performance (such as fatigue, corrosion, and fracture/damage) can be improved using this product. Emc 2 ’s DOE SBIR Phase II effort successfully adapted VFT® to perform efficiently in an HPC environment independent of commercial software on a platform to permit easy and cost effective access to the code. This provides the key for SMEs to access this sophisticated and proven methodology that is quick, accurate, cost effective and available “on-demand” to address weld-simulation and fabrication problems prior to manufacture. In addition, other organizations, such as Government agencies and large companies, may have a need for spot use of such a tool. The open source code, WARP3D, a high performance finite element code used in fracture and damage assessment of structures, was significantly modified so computational weld problems can be solved efficiently on multiple processors and threads with VFT®. The thermal solver for VFT®, based on a series of closed form solution approximations, was extensively enhanced for solution on multiple processors greatly increasing overall speed. In addition, the graphical user interface (GUI) was re-written to permit SMEs access to an HPC environment at the Ohio Super Computer Center (OSC) to integrate these solutions with WARP3D. The GUI is used to define all weld pass descriptions, number of passes, material properties, consumable properties, weld speed, etc. for the structure to be modeled. The GUI was enhanced to make it more user-friendly so that non-experts can perform weld modeling. Finally, an extensive outreach program to market this capability to fabrication companies was performed. This access will permit SMEs to perform weld modeling to improve their competitiveness at a reasonable cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Thunderstorm Activity Under Intermediate and Extreme Climate Change Scenarios

Assessing how increasing greenhouse gas concentrations may modify regional climates is an ongoing challenge. Relatively little work has examined how climate change may influence processes related to regional thunderstorm activity. This is important to consider in areas where thunderstorms are important for maintaining regional hydroclimates. Here, this study focuses on three convection-allowing climate simulations—namely, a retrospective simulation (1990–2005) and two possible climate change scenarios (2085–2100)—with domains encompassing the conterminous United States. Regional and seasonal variability is noted in the response of thunderstorm activity as measured by thresholds in simulated radar reflectivity factor in the two climate change scenarios. A decrease in thunderstorm activity is projected for the Southern Plains, whereas the Southeast and Midwest experience an increase in thunderstorm activity. An examination of environmental parameters related to thunderstorm activity reveals an overall increase in convective instability but spatially varying changes in convective inhibition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Pulsed anodic arc discharge for the synthesis of carbon nanomaterials

Pulsed arc discharges can improve arc control and tailor the ablation process in the production of 1D and 2D nanostructures from carbon anodes. In this work, low-dimensional carbon nanoparticles have been generated by means of anodic arc discharge in helium atmosphere excited with a square-wave modulated signal (1–5 Hz, 10% duty cycle). The discharges were performed between two graphite electrodes with maximal peak current of 250 A and maximal voltage of 65 V. The erosion rates and conversion efficiency of the ablated anode are compared to reference samples grown in DC steady arc mode. Ablation rates in pulsed arcs are typically of the order of 1 mg/s. Combination of fast Langmuir probe diagnostics and optical emission spectroscopy provided plasma parameters of the discharges at the arc column. Ranges of 10 16 –10 17 m -3 for electron density and 0.5–2.0 eV for electron temperature are estimated. The obtained samples were characterized with Raman spectroscopy and scanning electron microscopy. The deposit on the cathode after pulsed arc consisted of carbon nanostructures such as graphene nano-platelets and carbon nanotubes. Erosion dynamics of pulsed arc discharge has been described in terms of a global model and compared to steady arc discharge. A correlation is identified among discharge regimes, optical emission patterns and ablation modes. In conclusion, pulsed anodic arc discharge is a very efficient source of carbon nanomaterials. The large control of the discharge characteristics will permit to tailor accurately the production and the properties of carbon nanotubes and graphene. Here, this deposition method is promising for the fabrication of semiconducting nanomaterials with tuneable electrical and optical properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Development of a Preliminary Performance Assessment to Support Single-Shell Tank Waste Retrieval - 19446

A preliminary Performance Assessment (PA) of Single-Shell Tank (SST) Waste Management Area A-AX (WMA A-AX) located at DoE's Hanford Site in southeastern Washington is being conducted to satisfy the requirements of the Hanford Federal Facility Agreement and Consent Order (HFFACO), as well as other Federal and State requirements of closure plans and permits. The WMA A-AX PA effort is assessing the fate, transport, and impacts of radionuclides and hazardous chemicals within residual wastes left in tanks, ancillary equipment, and facilities in their assumed closed configuration, and the subsequent risks to humans into the far future. WMA A-AX includes the 241-A Tank Farm (A Farm), the 241-AX Tank Farm (AX Farm), and the ancillary equipment associated with each Farm. There are six underground SSTs in A Farm, and four underground SSTs in AX Farm. Each of these SSTs have a storage capacity of 1,000,000 gallons. A complex waste transfer system of ancillary equipment supported the transfer and storage of waste within WMA A-AX SSTs. This ancillary equipment includes transfer lines, catch tanks, diversion boxes, vaults, valve pits, and other miscellaneous structures. This paper emphasizes the development of the PA effort focused on radiological impacts to meet the requirements for a closure authorization under DOE Order 435.1. Lessons learned from retrieval and development of a recently completed PA of the nearby Waste Management Area C (WMA C) led to the decision to develop a preliminary PA for WMA A-AX prior to initiation of retrieval efforts so that a site-specific risk management capability could be available to support anticipated retrieval decisions. The technical approach for the PA analysis includes developing both a process-level model using site-specific hydrogeological data, as well as a system-level model. The system model is being developed to facilitate uncertainty and sensitivity analyses being conducted in the PA effort. Preliminary results of the DOE Order 435.1 PA are evaluating potential impacts to the groundwater and air pathways to determine radiation exposure once radionuclides are released to the environment from residual waste after closure of the tank farm. To meet other analysis requirements in DOE Order 435.1, the PA effort must also evaluate potential radiological impacts from inadvertent intruder scenarios into the closed WMA A-AX facility. The results of the PA evaluation will be compared to performance objectives and measures in the DOE Order 435.1 to support retrieval and eventual closure decisions at WMA A-AX. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Port Hope Are Initiative Port Granby Project - Water Management in Extreme Weather Conditions - 19257

The Port Granby Project is part of the Port Hope Area Initiative (PHAI) through which Canadian Nuclear Laboratory (CNL) is managing long-term historic low level radioactive waste (LLRW) resulting from 60 years of uranium and radium processing operations in the urban setting of Port Hope, Ontario. Port Granby remediation scope includes 1) constructing a new, secure long-term waste management facility (LTWMF) and supporting infrastructure, and 2) excavating and relocating LLRW and marginally contaminated soil from the Port Granby Waste Management Facility (PGWMF), which accepted waste until the 1980's, to the newly constructed LTWMF. This paper provides an overview of the challenges of water management (control of storm and groundwater at the LTWMF and PGWMF) on a large-scale construction project with changing and unpredictable weather patterns. Consistent with increased observations of extreme weather events, over two consecutive construction seasons, weather changed from one of the driest on record (high temperatures, dry conditions and strong wind) to one of the wettest on record (short duration high-intensity rainfall that flooded the LTWMF, excavations and on-site PGWMF and LTWMF retention ponds). This paper describes the collaborative approach among Wood (Constructor), AECOM (Engineer of Record), and CNL to adjust to extremes in weather to control dust and excessive water during construction. The summer of 2016, one of the driest summers on record in southern Ontario, was followed by one of the wettest in 2017. In 2016, the project team used water from the uncontaminated on-site storm water ponds, applied a polymer product for dust control across the site to augment water applications, obtained a Permit to Take Water from the provincial government to pump water from Lake Ontario, procured large tanks for storage of Lake Ontario water to meet peak demand, and retained additional water trucks/operators for day to day site operations. In stark contrast, to accommodate heavy rains in 2017 the project team installed ∼6 million liter aboveground storage tanks with secondary containment for contaminated water storage; procured 100+ mobile water storage tanks to supplement the on-site storage, utilized LTWMF cells sumps, excavations and retention ponds to store and manage onsite water; and adjusted additional staff resources (more staff and longer shifts) during anticipated periods of high-intensity rainfall, at times managing water around the clock. Recognizing the need to minimize the release of contaminated soil and water from the construction site at all times, these efforts illustrate the importance of anticipating and reacting to extreme weather events on a more regular basis. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

The application of ICASPA to critical and safe mass calculations - 14586

ICASPA, an Improved Critical and Safe Parameters Algorithm, calculates the size of a fissile body for a given value of k-effective. ICASPA uses an iterative predictor/corrector algorithm in which the MONK9A code is used to derive a precise k-effective value for a given candidate body size; auxiliary equations are then used to adjust the body size. The process is repeated until MONK9A outputs the chosen target value of k-effective. EDF Energy operates eight nuclear power stations comprising one Pressurized Water Reactor (PWR) and seven Advanced Gas-cooled Reactor (AGR) stations. At these sites, the term 'fuel route' is used to encompass all of the ex-reactor arrangements for the handling and storage of fuel. The criticality safety cases for these fuel routes are based on the use of geometrically safe arrangements for the required quantities of fuel. The allowed quantities and arrangements of fuel are safely sub-critical, even under the contingency of accidental moderator ingress. The fuel route safety cases consider all credible potential fault conditions, including events such as dropped fuel. Any such events might change the geometry of the fuel elements, but it is difficult to calculate exact k-effective values for realistic models of dropped fuel. This difficulty is overcome by the use of an alternative approach in which limiting safe masses are calculated for bounding (worst-case) rearrangements of fuel rods and moderators, using geometries similar to those covered by criticality handbook data. Where required, the resulting safe masses are used to set safety case limits and conditions. For example, some fire extinguishants, such as water and ABC dry powder, are also effective moderators. Hence, in some fuel route areas, administrative criticality controls are used to either prohibit or limit the permitted quantities of these materials. This paper describes the work that has been carried out to adopt ICASPA as the approved calculation method for these safe mass calculations. The work has been carried out within the company quality assurance requirements for nuclear safety related software. It has involved the development of a configuration controlled version of ICASPA and the local verification and validation of the resulting code. The benefits from the adoption of ICASPA are also presented. These include accuracy improvements and, because the method uses the MONK9A code for k-effective calculations, the ability to use more sophisticated models for limiting case geometries. (authors)

42 ENGINEERING↗
DOE OSTI2018

Simulation of Mesoscale Cellular Convection in Marine Stratocumulus. Part I: Drizzling Conditions

This study uses eddy-permitting simulations to investigate the mechanisms that promote mesoscale variability of moisture in drizzling stratocumulus-topped marine boundary layers. Simulations show that precipitation tends to increase horizontal scales. Analysis of terms in the prognostic equation for total water mixing ratio variance indicates that moisture stratification plays a leading role in setting horizontal scales. This result is supported by simulations in which horizontal mean thermodynamic profiles are strongly nudged to their initial well-mixed state, which limits cloud scales. It is found that the spatial variability of subcloud moist cold pools surprisingly tends to respond to, rather than determine, the mesoscale variability, which may distinguish them from dry cold pools associated with deeper convection. Finally, simulations also indicate that moisture stratification increases cloud scales specifically by increasing latent heating within updrafts, which increases updraft buoyancy and favors greater horizontal scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Solar Steam on Demand

INTRODUCTION: This Report summarizes the research and development project performed by Sunvapor and the subrecipient National Renewable Energy Laboratory (NREL) during the period of 10/01/2018-9/30/2021. The work was aimed at the economic integration of solar steam with an industrial process, and in particular, the advantages that a novel type of thermal energy storage and collector design could bring to the system. The completed work includes experimental research on the storage material, design of the collector, engineering of a complete solar steam plant, and economic analysis. The plant was, in the end, not constructed, due to COVID-19 impacts to the project host. PURPOSE: The purpose of the project was to test the hypothesis that a levelized cost of heat (LCOH) of 2¢/kWh delivered to a steam-consuming process, including energy discharged from storage, could be feasibly achieved. PROJECT OBJECTIVES: For Budget Period 1 our objectives were to engineer a prototype industrial solar steam generation system, and design and test a Latent Heat Energy Storage (LHES) lab-scale system. For Budget Period 2 our objectives were to construct and test the solar steam prototype plant, and to build and factory-test a full LHES module. For Budget Period 3 our objective was to integrate the storage module with the solar steam generator, show successful long duration energy tests of the combined system, and use the results to project the LCOH of delivered steam to a second-generation plant. PROJECT OUTCOMES: Various phase change materials (PCMs) for the LHES were tested for compatibility with industrial steam uses as measured by phase change temperature, stability of latent heat of fusion, and their corrosive effects on steel (the heat exchanger material). Two of these materials (sodium formate and sodium/ potassium) showed potential to meet the technical criteria. The estimated cost of a complete LHES module with these materials did not meet economic targets. The developmental collector design builds from previous work to exploit the potential cost advantages of a spaceframe of lumber construction. Design improvements were achieved in assembly efficiency and structural performance. A complete engineering package was completed for the solar steam system without storage that included the developmental as well as commercial arrays. The plant was permitted for construction. The storage CAPEX for a reference plant was estimate to be greater than $\$ 57$/kWh. The LCOH of the system without storage and with developmental collectors of lumber construction was projected to be 2¢/kWh, assuming a FCR of 8.2% over thirty years. PROJECT MILESTONES: The Milestones fully achieved in the first Budget Period includes obtaining a Letter of Intent from an industrial steam-consuming project host, issuance of a construction permit, and corrosion resistance. The Milestone that was partly achieved was the degradation in the latent heat of fusion. Milestones associated with Budget Periods 2 and 3, related to the construction and operation of the plant were not achieved as a result of the host shutting down the plant due to COVID-19 impacts. CONCLUSIONS: Sunvapor was able to secure an agreement with a host to build a fully engineered and permitted solar steam plant that met the host’s economic goals. As a basis for comparison, the solar field design was comprised of eight commercial collector arrays and one developmental Green Parabolic Trough Collector (GPTC) array. The projected LCOH with a solar field entirely populated with a second generation GPTC met the goal of 2¢/kWh. The experimental program concerning the PCM indicated the feasibility of meeting their technical requirements for industrial steam uses. The cost of the complete LHES exceeded its $\$ 14$/kWh target, and therefore the inclusion of LHES could not be economically justified. Due to COVID-19 impacts on the host, the solar steam plant was not constructed.

14 SOLAR ENERGY↗
DOE OSTI2022

Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH 3 (A) leading to the NH(X 3 Σ – , a 1 Δ) + H 2 channel

Here we simulate the photodissociation of NH 3 originating from its first excited singlet state S 1 into the NH 2 + H (radical) and NH + H 2 (molecular) channels. The states considered are the ground singlet state S 0 , the first excited singlet state S 1 and the lowest-lying triplet state T 1 , which permit for the first time a uniform treatment of the internal conversion and intersystem crossing. The simulations are based on a diabatic potential energy matrix (DPEM) of S 0 , S 1 coupled by a conical intersection seam, as well as a potential energy surface (PES) for T 1 coupled by spin-orbit coupling (SOC) to the two singlet states. The DPEM and PES are fitted to ab initio electronic structure data (ESD) including energies, energy gradients, and derivative couplings. The DPEM also defines an adiabatic to diabatic state (AtD) transformation, which is used to transform the singular adiabatic SOC into a smooth function of the nuclear coordinates in the diabatic representation, allowing the diabatic SOC to be fit to an analytical functional form. ESD and SOC data obtained from these surfaces can serve as input for either quantum or semi-classical characterization of the nonadiabatic dynamics. Using the SHARC suite of programs, nonadiabatic simulations based on over 40 000 semi-classical trajectories assess the convergence of our results. The production of NH + H 2 is not direct, but is only achieved through a quasi-statistical dissociation mechanism after internal conversion to the ground electronic state. This leads to a much lower yield comparing with the main NH 2 + H channel. The NH(X 3 Σ_) radical produced through the intersystem crossing from S 0 to T 1 is rare (~0.2%) compared to NH(a 1 Δ) due to the process being spin forbidden.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Gasification Combined Heat and Power from Coal Fines

The goal of this final project report is to comprehensively summarize the work for public domain conducted on project DE-FE 0031520. In accordance with the Statement of Project Objectives (SOPO), the University of Kentucky Center for Applied Energy Research (UKy-CAER) (Recipient) has completed a Front End Engineering Design (FEED) study 5 MWe polygeneration unit using the Coal Fields Regional Industrial Park in Hazard, Kentucky (KY) as a model location and using coal recovered from the adjacent Pads Branch Impoundment as feed. The scope of work is a thorough study that can be used as a template for the application of the proposed technology throughout Eastern KY and other coal communities nationwide. The Technology Design Basis was developed based on three elements: basic site characteristics; fuel feedstock; and environmental health and safety requirements. The Basic Engineering Design Elements include the preliminary process design (the process area descriptions; the Block Flow Diagram (BFD), Process Flow Diagrams (PFDs) and Piping and Instrumentation Diagrams (P&IDs), process simulation outputs and Heat and Mass Balance (H&MB) stream tables, the major process equipment and instrumentation lists which includes specifications and materials of construction); the cost estimate (capital cost estimate, operational cost estimate, and comparison with state-of-the-art commercial scale similar technologies, options to lower cost, construction cost and schedule estimate); and other supporting elements (guidelines for execution and management of the project), logistical summary, and balance of plant summary, the Environmental Health and Safety (EH&S) assessment; and a Social and Economic Impact (S&EI) assessment. All project milestones, deliverables and success criteria were met. The proposed 5 MWe polygeneration facility being fed from impoundment recovered coal has been shown to be technically feasible. Annual revenues are estimated at $\$ $2.4M from electricity, steam and hydrocarbon production; annual operating expenses are $\$ $5.2M ($\$ $2.9 M in operating expenses, and $\$ $2.4M in indirect expenses). The gasifier facility, as configured during the FEED, will lose money when operating under commercial operating conditions and terms. However, eight options improving the economics can be considered during the detailed design phase to make the facility profitable by taking advantage of the positive differential of revenue to variable operating costs, and reducing the influence of fixed operating costs. Coupled with the findings from the S&EI assessment estimating a total economic impact of $\$ $374M for the proposed polygeneration facility at >$\$ $1.5B, if three additional such projects are implemented, clearly positive economics are demonstrated. No EH&S issues are identified that would prohibit proceeding with the project, although permitting efforts are estimated to take 3-5 years.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Development of Critical Experiments to Benchmark Moderator Temperature Reactivity Worth

The simulation of nuclear reactors requires being able to accurately model several different interrelated physical processes including neutronics, heat production, fluid/thermal physics, structural mechanics, fuel behavior, chemistry, and balance-of-plant. In order to design and use new types of nuclear reactors, modern codes have been developed which couple together the behavior of these different physical models to accurately consider the feedback effects between different physical effects. The SHARP toolset, part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) project, is an example of an effort to combine models of neutronics, thermal-hydraulics, and structural mechanics in a coupled simulation to model any type of nuclear reactor as accurately as possible. The validation of multi-physics coupling techniques requires new experimental benchmark experiments specifically designed for that purpose. As a preliminary step towards design of these experiments, a series of measurements have been performed to demonstrate the temperature-dependent neutronic behavior of a well-characterized reactor assembly for comparison with the available codes. The facility adopted for these experiments is Walthousen Reactor Critical Facility (RCF) at Rensselaer Polytechnic Institute (RPI). The RCF is unique in several aspects and provides several advantages to this type of experiment. Built in 1954 by the American Locomotive Company (ALCO), the RCF has been used to design small compact reactors. RPI acquired the facility in 1963, and the highly-enriched uranium fuel was later swapped for low-enriched fuel pins that were excess from the SPERT facility experiments. Nowadays, The RCF is regarded as a teaching and research facility, permitting the training of licensed Senior Reactor Operators, and offering a critical experiments laboratory course to students. The reactor core standard configuration consists of 332 or 333 UO{sub 2} fuel pins, containing a total of 35.2 grams of U- 235 each (4.81 % enriched). The pins are arranged in a regular lattice with a pitch of 1.6256 cm. The number and configuration of these pins are flexible, and the reactor's overall thermal power is limited to no more than 15 W. As the low thermal output of the reactor does not induce any measurable temperature changes, the effect of temperature in the reactor is observed by applying two 18- kW electric heaters to the water moderator, with mechanical agitators to maintain uniformity in moderator temperature. Before beginning experiments, each fuel pin inside the core was surveyed for mechanical defects (bending or warping) that may contribute to uncertainty in core behavior. Every fuel pin has been individually removed from the core and checked for any irregularities on its surface (caused by shocks or usage). About 12 % of the 333 pins were found to have a small degree of warping and were replaced with excess pins available in the facility. In doing this, we made sure all the pins are identical, thereby increasing the accuracy of future models. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Integrated fluorescence light microscopy-guided cryo-focused ion beam-milling for in situ montage cryo-ET

Cryogenic-electron tomography (cryo-ET) permits the in situ visualization of biological macromolecules at the molecular level. Owing to the variable thickness of cells, tissues and organisms, frozen specimens may need to be thinned by cryo-focused ion beam (FIB) milling to produce thin (<500 nm) cryo-lamellae suitable for cryo-ET. Locating regions of interest remains a challenge because untargeted milling can lead to inadvertent ablation and removal of regions of interest. Correlative light and electron microscopy, combined with cryo-FIB milling, can guide the identification of labeled targets in the cellular milieu. Multiple transfers between cryo-imaging instruments, cumbersome correlation algorithms, limited accuracy and low throughput have hindered the routine adoption of cryo-FIB milling within a multimodal correlative workflow for in situ structural biology. Here, in this study, we present a workflow for 3D correlative cryo-fluorescence light microscopy-FIB-ET that streamlines fluorescence light microscopy-guided FIB milling, improving throughput while preserving both structural and contextual information. The complete integration of hardware and software described here minimizes sample contamination from cross-platform exchanges and greatly enhances the efficiency of 3D targeting in cryo-milling. We then describe procedures for implementing montage parallel array cryo-ET (MPACT), which can be easily adapted to any modern life-science transmission electron microscope. MPACT supports high-throughput cryo-ET acquisitions (10 tilt series in 1.5 h) for structure determination and comprehensive contextual understanding of macromolecules within their native surroundings. A complete session from sample preparation to MPACT data processing takes 5−7 d for an individual experienced in both cryo-EM and cryo-FIB milling.

Yang, Jie E. [Univ. of Wisconsin, Madison, WI (Uni↗