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At least 595 records · Page 33

A metabolic modeling platform for the computation of microbial ecosystems in time and space (COMETS)

Genome-scale stoichiometric modeling of metabolism has become a standard systems biology tool for modeling cellular physiology and growth. Extensions of this approach are emerging as a valuable avenue for predicting, understanding and designing microbial communities. Computation of microbial ecosystems in time and space (COMETS) extends dynamic flux balance analysis to generate simulations of multiple microbial species in molecularly complex and spatially structured environments. Here we describe how to best use and apply the most recent version of COMETS, which incorporates a more accurate biophysical model of microbial biomass expansion upon growth, evolutionary dynamics and extracellular enzyme activity modules. In addition to a command-line option, COMETS includes user-friendly Python and MATLAB interfaces compatible with the well-established COBRA models and methods, as well as comprehensive documentation and tutorials. Overall, this protocol provides a detailed guideline for installing, testing and applying COMETS to different scenarios, generating simulations that take from a few minutes to several days to run, with broad applicability to microbial communities across biomes and scales.

59 BASIC BIOLOGICAL SCIENCES↗

"Sequential” Boron Neutron Capture Therapy (BNCT): A Novel Approach to BNCT for the Treatment of Oral Cancer in the Hamster Cheek Pouch Model

Boron Neutron Capture Therapy (BNCT) is a binary treatment modality that involves the selective accumulation of 10B carriers in tumors followed by irradiation with a thermal or epithermal neutron beam. The minor abundance stable isotope of boron, 10B, interacts with low energy (thermal) neutrons to produce high linear energy transfer (LET) a-particles and 7Li ions. These disintegration products are known to have a high relative biological effectiveness (RBE). Their short range (<10 {micro}m) would limit the damage to cells containing 10B (1,2). Thus, BNCT would target tumor tissue selectively, sparing normal tissue. Clinical trials of BNCT for the treatment of glioblastoma multiforme and/or melanoma and, more recently, head and neck tumors and liver metastases, using boronophenylalanine (BPA) or sodium mercaptoundecahydrododecaborane (BSH) as the 10B carriers, have been performed or are underway in Argentina, Japan, the US and Europe (e.g. 3-8). To date, the clinical results have shown a potential, albeit inconclusive, therapeutic advantage for this technique. Contributory translational studies have been carried out employing a variety of experimental models based on the implantation of tumor cells in normal tissue (e.g. 5).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

A Statistical Perspective on Highly Accelerated Testing

Highly accelerated life testing has been heavily promoted at Sandia (and elsewhere) as a means to rapidly identify product weaknesses caused by flaws in the product's design or manufacturing process. During product development, a small number of units are forced to fail at high stress. The failed units are then examined to determine the root causes of failure. The identification of the root causes of product failures exposed by highly accelerated life testing can instigate changes to the product's design and/or manufacturing process that result in a product with increased reliability. It is widely viewed that this qualitative use of highly accelerated life testing (often associated with the acronym HALT) can be useful. However, highly accelerated life testing has also been proposed as a quantitative means for "demonstrating" the reliability of a product where unreliability is associated with loss of margin via an identified and dominating failure mechanism. It is assumed that the dominant failure mechanism can be accelerated by changing the level of a stress factor that is assumed to be related to the dominant failure mode. In extreme cases, a minimal number of units (often from a pre-production lot) are subjected to a single highly accelerated stress relative to normal use. If no (or, sufficiently few) units fail at this high stress level, some might claim that a certain level of reliability has been demonstrated (relative to normal use conditions). Underlying this claim are assumptions regarding the level of knowledge associated with the relationship between the stress level and the probability of failure. The primary purpose of this document is to discuss (from a statistical perspective) the efficacy of using accelerated life testing protocols (and, in particular, "highly accelerated" protocols) to make quantitative inferences concerning the performance of a product (e.g., reliability) when in fact there is lack-of-knowledge and uncertainty concerning the assumed relationship between the stress level and performance. In addition, this document contains recommendations for conducting more informative accelerated tests.

42 ENGINEERING↗

Comparison of Actual Costs to Integrate Commercial Buildings with the Grid

During the past decade, the technology to automate demand response (DR) in buildings and industrial facilities has advanced significantly. Automation allows rapid, repeatable, reliable operation. This study focuses on costs for DR automation in commercial buildings with some discussion on residential buildings and industrial facilities. DR automation technology relies on numerous components, including communication systems, hardware and software gateways, standards-based messaging protocols, controls and integration platforms, and measurement and telemetry systems. This paper discusses the impact factors that contribute to the costs of automated DR systems, with a focus on OpenADR 1.0 and 2.0 systems. In addition, this report compares cost data from several DR automation programs and pilot projects, evaluates trends in the cost per unit of DR and kilowatts (kW) available from automated systems, and applies a standard naming convention and classification or taxonomy for system elements. In summary, median costs for the 56 installed automated DR systems studied here are about $200/kW. The deviation around this median is large with costs in some cases being an order of magnitude greater or less than median. Costs to automate fast DR systems for ancillary services are not fully analyzed in this report because additional research is needed to determine the total such costs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

TRITIUM UNCERTAINTY ANALYSIS FOR SURFACE WATER SAMPLES AT THE SAVANNAH RIVER SITE

Radiochemical analyses of surface water samples, in the framework of Environmental Monitoring, have associated uncertainties for the radioisotopic results reported. These uncertainty analyses pertain to the tritium results from surface water samples collected at five locations on the Savannah River near the U.S. Department of Energy's Savannah River Site (SRS). Uncertainties can result from the field-sampling routine, can be incurred during transport due to the physical properties of the sample, from equipment limitations, and from the measurement instrumentation used. The uncertainty reported by the SRS in their Annual Site Environmental Report currently considers only the counting uncertainty in the measurements, which is the standard reporting protocol for radioanalytical chemistry results. The focus of this work is to provide an overview of all uncertainty components associated with SRS tritium measurements, estimate the total uncertainty according to ISO 17025, and to propose additional experiments to verify some of the estimated uncertainties. The main uncertainty components discovered and investigated in this paper are tritium absorption or desorption in the sample container, HTO/H{sub 2}O isotopic effect during distillation, pipette volume, and tritium standard uncertainty. The goal is to quantify these uncertainties and to establish a combined uncertainty in order to increase the scientific depth of the SRS Annual Site Environmental Report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

HC-NIDS: signatures and simulations for detecting cyber-attacks aiming to cause damage against cyber-physical energy systems

Physical device safety is typically implemented locally using embedded controllers, while operations safety is primarily performed in control centers. Safe operations can be enhanced by correct design of device-level control algorithms, and protocols, procedures and operator training at the control-room level, but all can fail. Moreover, these elements exchange data and issue commands via vulnerable communication layers. In order to secure these gaps and enhance operational safety, we believe monitoring of command sequences must be combined with an awareness of physical device limitations and automata models that capture safety mechanisms. One way of doing this is by leveraging specification-based intrusion detection to monitor for physical constraint violations. The method can also verify that physical infrastructure state is consistent with monitoring information and control commands exchanged between field devices and control centers. This additional security layer enhances protection from both outsider attacks and insider mistakes. We implemented specification-based SCADA command analyzers using physical constraint algorithms directly in the Bro framework and Broccoli APIs for three separate scenarios: a water heater, an automated distribution system, and an over-current protection scheme. To accomplish this, we added low-level analyzers capable of examining control system-specific protocol packets for both Modbus TCP and DNP3, and also higher-level analyzers able to interpret device command and data streams within the context of each device's physical capabilities and present operational state. Thus the software that we are making available includes the Bro/Broccoli scripts for these three scenarios, as well as simulators, written in C, of those scenarios that generate sample traffic that is monitored by the Bro/Broccoli scripts. In addition, we have also implemented systems to directly pull cyber-physical information from the OSIsoft PI historian system. We have included the Python scripts used to perform that monitoring.

Source record↗

HC-NIDS: signatures and simulations for detecting cyber-attacks aiming to cause damage against cyber-physical energy systems

Physical device safety is typically implemented locally using embedded controllers, while operations safety is primarily performed in control centers. Safe operations can be enhanced by correct design of device-level control algorithms, and protocols, procedures and operator training at the control-room level, but all can fail. Moreover, these elements exchange data and issue commands via vulnerable communication layers. In order to secure these gaps and enhance operational safety, we believe monitoring of command sequences must be combined with an awareness of physical device limitations and automata models that capture safety mechanisms. One way of doing this is by leveraging specification-based intrusion detection to monitor for physical constraint violations. The method can also verify that physical infrastructure state is consistent with monitoring information and control commands exchanged between field devices and control centers. This additional security layer enhances protection from both outsider attacks and insider mistakes. We implemented specification-based SCADA command analyzers using physical constraint algorithms directly in the Bro framework and Broccoli APIs for three separate scenarios: a water heater, an automated distribution system, and an over-current protection scheme. To accomplish this, we added low-level analyzers capable of examining control system-specific protocol packets for both Modbus TCP and DNP3, and also higher-level analyzers able to interpret device command and data streams within the context of each device's physical capabilities and present operational state. Thus the software that we are making available includes the Bro/Broccoli scripts for these three scenarios, as well as simulators, written in C, of those scenarios that generate sample traffic that is monitored by the Bro/Broccoli scripts. In addition, we have also implemented systems to directly pull cyber-physical information from the OSIsoft PI historian system. We have included the Python scripts used to perform that monitoring.

Source record↗

A Phase 1/2 Trial of a Combination of Paclitaxel and Trastuzumab With Daily Irradiation or Paclitaxel Alone With Daily Irradiation After Transurethral Surgery for Noncystectomy Candidates With Muscle-Invasive Bladder Cancer (Trial NRG Oncology RTOG 0524)

Purpose: Bladder preservation therapy is an effective treatment for muscle-invasive urothelial carcinoma (UC). In this study we treated noncystectomy candidates with daily radiation and weekly paclitaxel for 7 weeks. Patients whose tumors showed her2/neu overexpression were additionally treated with weekly trastuzumab. Methods and Materials: Sixty-eight evaluable patients were treated with radiation therapy and either paclitaxel + trastuzumab (group 1) or paclitaxel alone (group 2). Groups were assigned on the basis of her2/neu immunohistochemistry results. Patients received 1.8-Gy fractions to a total dose of 64.8 Gy. The primary endpoint of the study was treatment-related toxicity, and secondary endpoints included complete response (CR) rate, protocol completion rate, and survival. Results: A total of 20 evaluable patients were treated in group 1 and 46 patients in group 2. Acute treatment-related adverse events (AEs) were observed in 7 of 20 patients in group 1 (35%) and 14 of 46 patients in group 2 (30.4%). Protocol therapy was completed by 60% (group 1) and 74% (group 2) of patients. Most incompletions were due to toxicity, and the majority of AEs were gastrointestinal, including 1 grade 5 AE (group 1). Two other deaths (both in group 2) were unrelated to protocol therapy. No unexpected cardiac, hematologic, or other toxicities were observed. The CR rate at 1 year was 72% for group 1 and 68% for group 2. Conclusions: In patients with muscle-invasive UC who are not candidates for cystectomy, daily radiation combined with paclitaxel is an effective treatment strategy with a high completion rate and moderate toxicity. In patients with her2/neu-positive tumors, a group generally considered to have worse outcomes, the addition of trastuzumab appears to result in comparable efficacy and toxicity. Further biomarker-driven trials should be undertaken in advancing treatment of this challenging disease.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Maintenance of Maywood Laboratory Operations Support During Contractor Transition and Replacement of the Project Databases - 16329

In December 2013, Cabrera Services (Cabrera) executed transition of the FUSRAP Maywood Superfund Site remediation project operations, including an on-site accredited environmental lab, from a large business that had established technology infrastructure in place for over a decade which required updating to support the expected remediation scope and client needs. As of November 2015, Cabrera has shipped over 116,000 yd{sup 3} of contaminated soil to disposal facilities. During the transition, the USACE FUSRAP Maywood Laboratory (UFML) continued to support project operations, providing the expected timely and reliable results and maintaining their New Jersey Department of Environmental Protection certification for all parameters of concern, while having to cope with new challenges and additional tasks having the potential to disrupt the laboratory's ability to support project operations. This case study examines the challenges with maintaining a certified radiochemistry laboratory and an aggressive remediation schedule during a period of prime contractor transition which included a complete IT infrastructure overhaul, and conversion of the existing Microsoft Access laboratory database and project Electronic Data Management System (EDMS) to a customized commercial solution. Challenges: I. Procurement of a new database subcontractor and working closely with them to achieve the following: a. Migration of all environmental (including radiological, chemical, and quality control), health and safety, and spatial data as well as reports, queries, and analytical instrument software processes from a MS Access data management system to a SQL server system; and b. Verification that the functionality and data integrity of the databases remained intact. II. The onsite laboratory was changed over to a new onsite network and the following tasks were completed with little or no interruption to site operations by January 10, 2014: i. Installation of new instrument personal computers (PCs) and making them fully operational; ii. Configuration of the lab domain and server to host the LIMS (replaced all servers/domain/workstations with Windows 7 and Server 2012 machines). iii. Networking of the laboratory building into the rest of the project site via fiber optic cabling across the site. iv. Upgrade of the wide area network (WAN) data connection to high-speed Fiber Optic service; v. Upgrade of the telephones into voice over internet protocol (VOIP) phones. vi. Splitting of the database into front ends and a centralized back-end hosted on the new server to allow simultaneous access for fixes and improvements. III. Phone service interruption; phone systems were operational by January 10, 2014. Additional Tasks: I. Revision of the USACE FUSRAP Maywood Laboratory (UFML) Quality Systems Manual Rev. 1 Submitted 01/16/14; II. Writing of the Uniform Federal Policy Quality Assurance Project Plan Rev. 1 (UFP-QAPP) submitted 1/21/14. This document replaced the prior project data quality plan, the Chemical Data Quality Management Plan. III. Support of USACE communications to the New Jersey Department of Environmental Protection (NJDEP) on lab management and personnel transition to Cabrera. This work was important since it ensured a smooth transition and shows how critical project records infrastructure such as databases, can be upgraded with minimal interruption of project support. Such work may provide benefit to other similar projects, especially long term projects where database infrastructure upgrades may be beneficial in terms of improved efficiencies in data recording and transfer, and improved security in data storage. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Label-based Virtual Directories In dCache

Traditional filesystems organize data in directories. These directories are typically a collection of files whose grouping is based on a single criterion, e.g., the starting date of an experiment, experiment name, beamline ID, measurement device, or instrument. However, each file in a directory can belong to several logical groups, such as a special event type, experiment condition, or a part of a selected dataset. dCache is a storage system developed to store large amounts of scientific data, used by many HEP and Photon Science experiments. With recent developments in dCache, we have introduced a concept of file tagging, which dynamically groups files with the same label into virtual directories. The file labels can be added, removed, renamed, and deleted through the admin interface or via REST API. The files in virtual directories are exposed through all protocols supported by dCache. This contribution will describe the details of the implementation for file tagging in dCache and present our future development plans on automatic metadata extractions, a feature that will significantly simplify data management. Additionally, we are exploring the future use of virtual directories as a way to translate scientific data catalogs into filesystem views for direct data analysis.

Sahakyan, Marina [DESY]↗

Ultra-high Q cavity-based search for the Dark Photon: new exclusion limit from Dark SRF phase 1 and step forward for phase 2

We present here the first results of Dark SRF, a light-shining-through-wall (LSW) experiment that leverages ultra-high quality factor superconducting radio frequency (SRF) cavities to search for dark photons. The use of Nb SRF cavities combined with a strict calibration and measurement protocol increased sensitivity to dark photons by several orders of magnitude compared to other LSW experiments, as demonstrated by our new limit that excluded a broad range of previously unstudied dark photon mass and mixing angle.In addition to the results of the search conducted in liquid helium using 1.3GHz SRF cavities, we also present the first steps of the second phase of the experiment, which will take place in a dilution refrigerator using 2.6GHz SRF cavities. These experiments are part of a wider effort of the Superconducting Quantum Materials and Systems (SQMS) Center to employ ultra-high Q SRF cavities to search for Beyond the SM particles and wavelike dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Solid-phase Submonomer Synthesis of Peptoid Polymers and their Self-Assembly into Highly-Ordered Nanosheets

Peptoids are a novel class of biomimetic, non-natural, sequence-specific heteropolymers that resist proteolysis, exhibit potent biological activity, and fold into higher order nanostructures. Structurally similar to peptides, peptoids are poly N-substituted glycines, where the side chains are attached to the nitrogen rather than the alpha-carbon. Their ease of synthesis and structural diversity allows testing of basic design principles to drive de novo design and engineering of new biologically-active and nanostructured materials. Here, a simple manual peptoid synthesis protocol is presented that allows the synthesis of long chain polypeptoids ( up to 50mers) in excellent yields. Only basic equipment, simple techniques (e.g. liquid transfer, filtration), and commercially available reagents are required, making peptoids an accessible addition to many researchers' toolkits. The peptoid backbone is grown one monomer at a time via the submonomer method which consists of a two-step monomer addition cycle: acylation and displacement. First, bromoacetic acid activated in situ with N,N'- diisopropylcarbodiimide acylates a resin-bound secondary amine. Second, nucleophilic displacement of the bromide by a primary amine follows to introduce the side chain. The two-step cycle is iterated until the desired chain length is reached. The coupling efficiency of this two-step cycle routinely exceeds 98% and enables the synthesis of peptoids as long as 50 residues. Highly tunable, precise and chemically diverse sequences are achievable with the submonomer method as hundreds of readily available primary amines can be directly incorporated. Peptoids are emerging as a versatile biomimetic material for nanobioscience research because of their synthetic flexibility, robustness, and ordering at the atomic level. The folding of a single-chain, amphiphilic, information-rich polypeptoid into a highly-ordered nanosheet was recently demonstrated. This peptoid is a 36-mer that consists of only three different commercially available monomers: hydrophobic, cationic and anionic. The hydrophobic phenylethyl side chains are buried in the nanosheet core whereas the ionic amine and carboxyl side chains align on the hydrophilic faces. The peptoid nanosheets serve as a potential platform for membrane mimetics, protein mimetics, device fabrication, and sensors. Methods for peptoid synthesis, sheet formation, and microscopy imaging are described and provide a simple method to enable future peptoid nanosheet designs.

59 BASIC BIOLOGICAL SCIENCES↗

Kansas Consortium Plug-in Hybrid Medium Duty

On September 30, 2008, the US Department of Energy (DoE), issued a cooperative agreement award, DE-FC26-08NT01914, to the Metropolitan Energy Center (MEC), for a project known as “Kansas Consortium Plug-in Hybrid Medium Duty Certification” project. The cooperative agreement was awarded pursuant to H15915 in reference to H. R. 2764 Congressionally Directed Projects. The original agreement provided funding for The Consortium to implement the established project objectives as follows: (1) to understand the current state of the development of a test protocol for PHEV configurations; (2) to work with industry stakeholders to recommend a medium duty vehicle test protocol; (3) to utilize the Phase 1 Eaton PHEV F550 Chassis or other appropriate PHEV configurations to conduct emissions testing; (4) and to make an industry PHEV certification test protocol recommendation for medium duty trucks. Subsequent amendments to the initial agreement were made, the most significant being a revised Scope of Project Objectives (SOPO) that did not address actual field data since it was not available as originally expected. This project was mated by DOE with a parallel project award given to the South Coast Air Quality Management District (SCAQMD) in California. The SCAQMD project involved designing, building and testing of five medium duty plug-in hybrid electric trucks. SCAQMD had contracted with the Electric Power Research Institute (EPRI) to manage the project. EPRI provided the required match to the federal grant funds to both the SCAQMD project and the Kansas Consortium project. The rational for linking the two projects was that the data derived from the SCAQMD project could be used to validate the protocols developed by the Kansas Consortium team. At the same time, the consortium team would be a useful resource to SCAQMD in designating their test procedures for emissions and operating parameters and determining vehicle mileage. The years between award of the cooperative agreements and their completion were problematic for the US and world economies. This resulted in the President and Congress implementing the American Recovery and Reinvestment Act of 2009, abbreviated ARRA (Pub.L. 111-5), commonly referred to as the Stimulus or The Recovery Act. The stimulus money available for transportation projects encouraged the SCAQMD to seek additional funds. In August of 2009, they eventually were awarded an additional $45.5 M, and the scope of their project was expanded to 378 vehicles. However, as a consequence of the stimulus money and the inundation of DOE with applications for new project under the ARRA, the expected time table for producing and testing vehicles was significantly delayed. As a result, these vehicles were not available for validating the protocols developed by the Kansas Consortium. Therefore, in April of 2011, the Scope of Project Objectives (SOPO) for the project was revised, and limited to producing the draft protocol for PHEV certification as its deliverable.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Additive Manufacturing for Cost Efficient Production of Compact Ceramic Heat Exchangers and Recuperators

An additive manufacture technique known as laminated object manufacturing (LOM) was used to fabricate compact ceramic heat exchanger prototypes. LOM uses precision CO2 laser cutting of ceramic green tapes, which are then precision stacked to build a 3D object with fine internal features. Modeling was used to develop prototype designs and predict the thermal response, stress, and efficiency in the ceramic heat exchangers. Build testing and materials analyses were used to provide feedback for the design selection. During this development process, laminated object manufacturing protocols were established. This included laser optimization, strategies for fine feature integrity, lamination fluid control, green handling, and firing profile. Three full size prototypes were fabricated using two different designs. One prototype was selected for performance testing. During testing, cross talk leakage prevented the application of a high pressure differential, however, the prototype was successful at withstanding the high temperature operating conditions (1300 °F). In addition, analysis showed that the bulk of the part did not have cracks or leakage issues. This led to the development of a module method for next generation LOM heat exchangers. A scale-up cost analysis showed that given a purpose built LOM system, these ceramic heat exchangers would be affordable for the applications.

01 COAL, LIGNITE, AND PEAT↗

Anthropogenic Markers in Alta Irrigation District Water Supply Wells

In July 2016, LLNL produced a report for the Kings River Watershed Coalition Authority (KRWCA) entitled “Groundwater Age and Nitrate Isotopic Composition in Alta Irrigation District Water Supply Wells” (Esser et al., 2016). That report summarized groundwater age and nitrate isotopic composition data produced by LLNL for Alta Irrigation District (AID) groundwater wells sampled by KRWCA in a pilot project to test the utility of advanced isotopic methods for constraining the timing and source of nitrate in groundwater at selected sites in the Kings River service area. One section of that report made recommendations for follow-on study. The first and strongest recommendation was to measure a wider suite of source tracers including co-contaminants such as herbicides, pesticides, pharmaceuticals, personal care products, and food constituents and additives. KRWCA followed up on this recommendation in Phase II of the pilot study by re-sampling the original set of wells and submitting the samples to a commercial laboratory for analysis of a limited range of co-contaminants (including pharmaceuticals, personal care products , and food constituents and additives, but not including herbicides or pesticides). They have asked that LLNL review and interpret these data in the context of previous LLNL analyses and to evaluate the utility of such co-contaminant analyses in providing additional constraints on the source of groundwater nitrate contamination in Alta Irrigation District water supply wells. The goal of the second phase of this pilot project is to evaluate the utility of co-contaminant occurrence for constraining nitrate source in groundwater at selected sites in the Kings River service area, with special reference to the use of such data in conjunction with advanced isotopic methods such as nitrate isotopic composition and groundwater age. Nitrate isotopic composition alone cannot distinguish nitrate derived from animal manure from nitrate derived from human septic waste. The presence or absence of agricultural chemicals (herbicides, pesticides, veterinary pharmaceuticals) or chemicals associated with people (human pharmaceuticals, artificial sweeteners) can help make this distinction. Co-contaminant analyses using multi-analyte LC-MS-MS protocols are now commercially available and reasonably priced. The feasibility and utility of the using co-contaminants for nitrate source attribution can be evaluated by 1) determining the degree to which co-contaminants occur in distinct and easily attributable groupings (e.g. agricultural chemicals vs personal care products and food additives); 2) determining the degree to which co-contaminant occurrence is consistent with nitrate isotopic composition and groundwater age (e.g. no co-contaminant occurrence in very old groundwater; co-contaminants consistent with animal manure or human septic waste occurring in groundwaters having nitrate isotopic composition also consistent with animal manure or human septic waste); and 3) determining the degree to which co-contaminants provide additional constraint on nitrate source over and beyond nitrate isotopic composition and groundwater age (e.g. distinguishing between animal manure and human septic waste).

58 GEOSCIENCES↗

New Capability at ORNL: High Precision Uranium Titration

Destructive analytical measurements establish a nuclear facility’s nuclear material inventory and inventory differences for Nuclear Material Accountancy and Control. A nuclear laboratory’s ability to perform accurate high-precision analytical measurements is key for tracking large inventories within a facility’s material balance areas and during production to track material movement through dynamic processes. For uranium, these measurements are made by using several established high-precision measurement protocols. These include isotope dilution mass spectrometry, gravimetry, and potentiometric titrations. Whatever measurement technique a nuclear lab chooses to use, reference materials (RMs) with certified attributes and accompanying uncertainties are used to calibrate measurement systems, and are the cornerstone for accurate results. In addition to calibration, RMs provide for metrological traceability, are used for method development and validation, and thus provide critical evaluations of the appropriateness and performance of analytical processes used. Evaluations may include validation that a method is fit-for-purpose, quantification of systematic and random biases, and the evaluation of long-term and short-term performance metrics. High-precision measurement techniques require that measured attributes be certified to a high degree of precision in the RMs used—ultimately, to a higher degree than that of the measurement technique itself. The US authority on the production of special nuclear material Certified Reference Materials is the NBL Program Office (NBLPO), formally known as New Brunswick Laboratory (NBL). The NBLPO is responsible for the sales and distribution of existing NBL certified reference materials (CRMs) and for the production of the next generation of nuclear RMs. To accomplish its mission, NBLPO is establishing key base capabilities within the DOE laboratory complex that formerly existed at the NBL laboratory. The Nuclear Analytical Chemistry (NAC) section within the Chemical Sciences Division (CSD) at Oak Ridge National Laboratory (ORNL) is currently working with NBLPO to set up laboratory and measurement capabilities to provide measurements and capabilities for production and/or recertification of existing and future CRMs for uranium assay. The NBL-developed high-precision titration (HPT) method is a critically-evaluated, extremely precise and accurate primary method utilized for the determination of uranium content in a variety of uranium materials. The HPT method, combined with detailed balance weighing protocols, provides for an analytical methodology that is unsurpassed in precision and one in which all sources of error have been evaluated, a requirement of CRM certification. HPT capability within the United States was lost with the closure of the labs at NBL. The NAC has been collaborating with NBLPO to stand up and demonstrate the capability to perform uranium assay via HPT at ORNL. HPT can produce results with an expanded uncertainty of approximately 0.01% for pure uranium compounds, with typical precisions of <0.006%. The major tasks required to stand up the method at ORNL were the refurbishment of a dedicated lab and equipment setup, procedure development, analyst training, establishing method-specific quality assurance, and qualification of an analyst to perform the method. This report summarizes these tasks, outlines the documents drafted, and gives the outcome of the qualification titrations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Electrical Interrogation of Thickness‐Dependent Multiferroic Phase Transitions in the 2D Antiferromagnetic Semiconductor NiI 2

Abstract 2D magnetic materials hold promise for quantum and spintronic applications. 2D antiferromagnetic materials are of particular interest due to their relative insensitivity to external magnetic fields and higher switching speeds compared to 2D ferromagnets. However, their lack of macroscopic magnetization impedes detection and control of antiferromagnetic order, thus motivating magneto‐electrical measurements for these purposes. Additionally, many 2D magnetic materials are ambient‐reactive and electrically insulating or highly resistive below their magnetic ordering temperatures, which imposes severe constraints on electronic device fabrication and characterization. Herein, these issues are overcome via a fabrication protocol that achieves electrically conductive devices from the ambient‐reactive 2D antiferromagnetic semiconductor NiI 2 . The resulting gate‐tunable transistors show band‐like electronic transport below the antiferromagnetic and multiferroic transition temperatures of NiI 2 , revealing a Hall mobility of 15 cm 2 V −1 s −1 at 1.7 K. These devices also allow direct electrical probing of the thickness‐dependent multiferroic phase transition temperature of NiI 2 from 59 K (bulk) to 28 K (monolayer).

2D magnets↗

Discrete-time quantum walk approach to state transfer

We show that a quantum-state transfer, previously studied as a continuous-time process in networks of interacting spins, can be achieved within the model of discrete-time quantum walks with a position-dependent coin. We argue that, due to additional degrees of freedom, discrete-time quantum walks allow one to observe effects which cannot be observed in the corresponding continuous-time case. First, we study a discrete-time version of the engineered coupling protocol due to Christandl et al. [Phys. Rev. Lett. 92, 187902 (2004)] and then we discuss the general idea of conversion between continuous-time quantum walks and discrete-time quantum walks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗