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Calculation of Nuclear Reactor Cooling Tower Performance With Limited Data Streams

Monitoring of cooling tower performance in a nuclear reactor facility is necessary to ensure safe operation; however, instrumentation for measuring performance characteristics can be difficult to install and may malfunction or break down over long duration experiments. This paper describes employing a thermodynamic approach to quantify cooling tower performance, the Merkel model, which requires only five parameters, namely, inlet water temperature, outlet water temperature, liquid mass flowrate, gas mass flowrate, and wet bulb temperature. Using this model, a general method to determine cooling tower operation for a nuclear reactor was developed in situations when neither the outlet water temperature nor gas mass flowrate are available, the former being a critical piece of information to bound the Merkel integral. Furthermore, when multiple cooling tower cells are used in parallel (as would be in the case of large-scale cooling operations), only the average outlet temperature of the cooling system is used as feedback for fan speed control, increasing the difficulty of obtaining the outlet water temperature for each cell. To address these shortcomings, this paper describes a method to obtain individual cell outlet water temperatures for mechanical forced-air cooling towers via parametric analysis and optimization. In this method, the outlet water temperature for an individual cooling tower cell is acquired as a function of the liquid-to-gas ratio (L/G). Leveraging the tight tolerance on the average outlet water temperature, an error function is generated to describe the deviation of the parameterized L/G to the highly controlled average outlet temperature. The method was able to determine the gas flowrate at rated conditions to be within 3.9% from that obtained from the manufacturer’s specification, while the average error for the four individual cooling cell outlet water temperatures were 1.6 °C, -0.5 °C, -1.0 °C, and 0.3 °C.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Optimal air-breathing launch vehicle design

A generalized two-point boundary problem methodology, similar to techniques used in deterministic optimal control studies, is applied to the design and flight analysis of a two-stage air-breathing launch vehicle. Simultaneous consideration is given to configuration and trajectory by treating geometry, dynamic discontinuities, and time-dependent flight variables all as controls to be optimized with respect to a single mathematical performance measure. While minimizing fuel consumption, inequality constraints are applied to dynamic pressure and specific force. The optimal system fuel consumption and staging Mach number are found to vary little with changes in the inequality constraints due to substantial geometry and trajectory adjustments. Staging, from an air-breathing first stage to a rocket-powered second stage, consistently occurs near Mach 3.5. The dynamic pressure bound has its most pronounced effects on vehicle geometry, particularly the air-breathing propulsion inlet area, and on the first-stage altitude profile. The specific force has its greatest influence on the second-stage thrust history.

Hattis, P. D.↗

Solar Cruiser TRAC Boom Development

The TRAC boom studied is a 30 meter, high-aspect ratio and highly nonlinear structural element planned for the NASA Solar Cruiser spacecraft where it would serve as the solar sail’s skeletal system designed to deploy the packaged reflective sail membrane as well as support operational sail tension loads for flight. Key design drivers for this boom are understanding and characterizing load-deformation behavior and quantifying buckling performance–under flight conditions (zero gravity). Knowing that the full-scale solar sail system cannot be feasibly tested for flight conditions under Earth’s gravity, a building block approach is methodically followed to verify finite element analysis (FEA) predictions and to evolve the finite element model (FEM) accordingly, beginning with the lowest level complexity to match global elastic behavior to the highest level complexity to bound theoretical responses under conservative expected flight conditions. Although the testing campaign for the TRAC boom has not developed yet to produce a full-scale test data point that loads the boom to failure, the fidelity of simulations have evolved with success and warrant further interest and work on this high-aspect ratio, but highly stable, deployable structural boom.

Lee Nguyen↗

NASA System Safety Handbook: System Safety Framework and Concepts for Implementation - Volume 1

System safety assessment is defined in NPR 8715.3C, NASA General Safety Program Requirements as a disciplined, systematic approach to the analysis of risks resulting from hazards that can affect humans, the environment, and mission assets. Achievement of the highest practicable degree of system safety is one of NASA's highest priorities. Traditionally, system safety assessment at NASA and elsewhere has focused on the application of a set of safety analysis tools to identify safety risks and formulate effective controls.1 Familiar tools used for this purpose include various forms of hazard analyses, failure modes and effects analyses, and probabilistic safety assessment (commonly also referred to as probabilistic risk assessment (PRA)). In the past, it has been assumed that to show that a system is safe, it is sufficient to provide assurance that the process for identifying the hazards has been as comprehensive as possible and that each identified hazard has one or more associated controls. The NASA Aerospace Safety Advisory Panel (ASAP) has made several statements in its annual reports supporting a more holistic approach. In 2006, it recommended that "... a comprehensive risk assessment, communication and acceptance process be implemented to ensure that overall launch risk is considered in an integrated and consistent manner." In 2009, it advocated for "... a process for using a risk-informed design approach to produce a design that is optimally and sufficiently safe." As a rationale for the latter advocacy, it stated that "... the ASAP applauds switching to a performance-based approach because it emphasizes early risk identification to guide designs, thus enabling creative design approaches that might be more efficient, safer, or both." For purposes of this preface, it is worth mentioning three areas where the handbook emphasizes a more holistic type of thinking. First, the handbook takes the position that it is important to not just focus on risk on an individual basis but to consider measures of aggregate safety risk and to ensure wherever possible that there be quantitative measures for evaluating how effective the controls are in reducing these aggregate risks. The term aggregate risk, when used in this handbook, refers to the accumulation of risks from individual scenarios that lead to a shortfall in safety performance at a high level: e.g., an excessively high probability of loss of crew, loss of mission, planetary contamination, etc. Without aggregated quantitative measures such as these, it is not reasonable to expect that safety has been optimized with respect to other technical and programmatic objectives. At the same time, it is fully recognized that not all sources of risk are amenable to precise quantitative analysis and that the use of qualitative approaches and bounding estimates may be appropriate for those risk sources. Second, the handbook stresses the necessity of developing confidence that the controls derived for the purpose of achieving system safety not only handle risks that have been identified and properly characterized but also provide a general, more holistic means for protecting against unidentified or uncharacterized risks. For example, while it is not possible to be assured that all credible causes of risk have been identified, there are defenses that can provide protection against broad categories of risks and thereby increase the chances that individual causes are contained. Third, the handbook strives at all times to treat uncertainties as an integral aspect of risk and as a part of making decisions. The term "uncertainty" here does not refer to an actuarial type of data analysis, but rather to a characterization of our state of knowledge regarding results from logical and physical models that approximate reality. Uncertainty analysis finds how the output parameters of the models are related to plausible variations in the input parameters and in the modeling assumptions. The evaluation of unrtainties represents a method of probabilistic thinking wherein the analyst and decision makers recognize possible outcomes other than the outcome perceived to be "most likely." Without this type of analysis, it is not possible to determine the worth of an analysis product as a basis for making decisions related to safety and mission success. In line with these considerations the handbook does not take a hazard-analysis-centric approach to system safety. Hazard analysis remains a useful tool to facilitate brainstorming but does not substitute for a more holistic approach geared to a comprehensive identification and understanding of individual risk issues and their contributions to aggregate safety risks. The handbook strives to emphasize the importance of identifying the most critical scenarios that contribute to the risk of not meeting the agreed-upon safety objectives and requirements using all appropriate tools (including but not limited to hazard analysis). Thereafter, emphasis shifts to identifying the risk drivers that cause these scenarios to be critical and ensuring that there are controls directed toward preventing or mitigating the risk drivers. To address these and other areas, the handbook advocates a proactive, analytic-deliberative, risk-informed approach to system safety, enabling the integration of system safety activities with systems engineering and risk management processes. It emphasizes how one can systematically provide the necessary evidence to substantiate the claim that a system is safe to within an acceptable risk tolerance, and that safety has been achieved in a cost-effective manner. The methodology discussed in this handbook is part of a systems engineering process and is intended to be integral to the system safety practices being conducted by the NASA safety and mission assurance and systems engineering organizations. The handbook posits that to conclude that a system is adequately safe, it is necessary to consider a set of safety claims that derive from the safety objectives of the organization. The safety claims are developed from a hierarchy of safety objectives and are therefore hierarchical themselves. Assurance that all the claims are true within acceptable risk tolerance limits implies that all of the safety objectives have been satisfied, and therefore that the system is safe. The acceptable risk tolerance limits are provided by the authority who must make the decision whether or not to proceed to the next step in the life cycle. These tolerances are therefore referred to as the decision maker's risk tolerances. In general, the safety claims address two fundamental facets of safety: 1) whether required safety thresholds or goals have been achieved, and 2) whether the safety risk is as low as possible within reasonable impacts on cost, schedule, and performance. The latter facet includes consideration of controls that are collective in nature (i.e., apply generically to broad categories of risks) and thereby provide protection against unidentified or uncharacterized risks.

Dezfuli, Homayoon↗

Design and structural basis of selective 1,4-dihydropyridine inhibitors of the calcium-activated potassium channel K Ca 3.1

The 1,4-dihydropyridines, drugs with well-established bioavailability and toxicity profiles, have proven efficacy in treating human hypertension, peripheral vascular disorders, and coronary artery disease. Every 1,4-dihydropyridine in clinical use blocks L-type voltage-gated calcium channels. We now report our development, using selective optimization of a side activity (SOSA), of a class of 1,4-dihydropyridines that selectively and potently inhibit the intermediate-conductance calcium-activated K + channel K Ca 3.1, a validated therapeutic target for diseases affecting many organ systems. One of these 1,4-dihydropyridines, DHP-103, blocked K Ca 3.1 with an IC 50 of 6 nM and exhibited exquisite selectivity over calcium channels and a panel of >100 additional molecular targets. Using high-resolution structure determination by cryogenic electron microscopy together with mutagenesis and electrophysiology, we delineated the drug binding pocket for DHP-103 within the water-filled central cavity of the K Ca 3.1 channel pore, where bound drug directly impedes ion permeation. DHP-103 inhibited gain-of-function mutant K Ca 3.1 channels that cause hereditary xerocytosis, suggesting its potential use as a therapeutic for this hemolytic anemia. In a rat model of acute ischemic stroke, the second leading cause of death worldwide, DHP-103 administered 12 h postischemic insult in proof-of-concept studies reduced infarct volume, improved balance beam performance (measure of proprioception) and decreased numbers of activated microglia in infarcted areas. K Ca 3.1-selective 1,4-dihydropyridines hold promise for the many diseases for which K Ca 3.1 has been experimentally confirmed as a therapeutic target.

Ong, Seow Theng [Lee Kong Chian School of Medicine↗

Output-weighted sampling for multi-armed bandits with extreme payoffs

We present a new type of acquisition function for online decision-making in multi-armed and contextual bandit problems with extreme payoffs. Specifically, we model the payoff function as a Gaussian process and formulate a novel type of upper confidence bound acquisition function that guides exploration towards the bandits that are deemed most relevant according to the variability of the observed rewards. This is achieved by computing a tractable likelihood ratio that quantifies the importance of the output relative to the inputs and essentially acts as an attention mechanism that promotes exploration of extreme rewards. Our formulation is supported by asymptotic zero-regret guarantees, and its performance is demonstrated across several synthetic benchmarks, as well as two realistic examples involving noisy sensor network data. Finally, we provide a JAX library for efficient bandit optimization using Gaussian processes.

Science & Technology - Other Topics↗

Probing parity violation with the four-point correlation function of BOSS galaxies

Parity-violating physics in the early universe can leave detectable traces in late-time observables. While vector- and tensor-type parity violation can be observed in the B -modes of the cosmic microwave background, scalar-type signatures are visible only in the four-point correlation function (4PCF) and beyond. This work presents a blind test for parity violation in the 4PCF of the baryon oscillation spectroscopic survey (BOSS) CMASS sample, considering galaxy separations in the range [20; 160]h -1 Mpc The parity-odd 4PCF contains no contributions from standard Λ CDM physics and can be efficiently measured using recently developed estimators. Data are analyzed using both a nonparametric rank test (comparing the BOSS 4PCFs to those of realistic simulations) and a compressed χ 2 analysis, with the former avoiding the assumption of a Gaussian likelihood. These find similar results, with the rank test giving a detection probability of 99.6% (2.9 σ). This provides significant evidence for parity violation, from either cosmological sources or systematics. We perform a number of systematic tests: although these do not reveal any observational artifacts, we cannot exclude the possibility that our detection is caused by the simulations not faithfully representing the statistical properties of the BOSS data. Our measurements can be used to constrain physical models of parity violation. As an example, we consider a coupling between the inflaton and a U (1) gauge field and place bounds on the latter’s energy density, which are several orders of magnitude stronger than those previously reported. Upcoming probes such as DESI and Euclid will reveal whether our detection of parity violation is due to new physics, and strengthen the bounds on a variety of models.

79 ASTRONOMY AND ASTROPHYSICS↗

Computing Free Energies with Fluctuation Relations on Quantum Computers

As a central thermodynamic property, free energy enables the calculation of virtually any equilibrium property of a physical system, allowing for the construction of phase diagrams and predictions about transport, chemical reactions, and biological processes. Thus, methods for efficiently computing free energies, which in general is a difficult problem, are of great interest to broad areas of physics and the natural sciences. The majority of techniques for computing free energies target classical systems, leaving the computation of free energies in quantum systems less explored. Recently developed fluctuation relations enable the computation of free energy differences in quantum systems from an ensemble of dynamic simulations. While performing such simulations is exponentially hard on classical computers, quantum computers can efficiently simulate the dynamics of quantum systems. Here, we present an algorithm utilizing a fluctuation relation known as the Jarzynski equality to approximate free energy differences of quantum systems on a quantum computer. In this work we discuss under which conditions our approximation becomes exact, and under which conditions it serves as a strict upper bound. Furthermore, we successfully demonstrate a proof of concept of our algorithm using the transverse field Ising model on a real quantum processor. As quantum hardware continues to improve, we anticipate that our algorithm will enable computation of free energy differences for a wide range of quantum systems useful across the natural sciences.

97 MATHEMATICS AND COMPUTING↗

Bounds on Heavy Axions with an X-Ray Free Electron Laser

We present new exclusion bounds obtained at the European X-Ray Free Electron Laser facility (EuXFEL) on axionlike particles in the mass range 10 -3 eV ≲ m a ≲ 10 4 eV. Our experiment exploits the Primakoff effect via which photons can, in the presence of a strong external electric field, decay into axions, which then convert back into photons after passing through an opaque wall. While similar searches have been performed previously at a third-generation synchrotron [Yamaji et al., Phys. Lett. B 782, 523 (2018)], our work demonstrates improved sensitivity, exploiting the higher brightness of x-rays at EuXFEL.

47 OTHER INSTRUMENTATION↗

Maximum noise abatement trajectories.

Minimum noise annoyance trajectories for developing STOL operation procedures are obtained by modulating five control variables in two dimensions. The performance index is formulated such that it explicitly assigns the same relative importance to thrust as it does to distances between discrete listeners and the aircraft. However, using a steepest descent optimization program, results indicate that it is preferable to keep the thrusters at their maximum value to minimize the integrated annoyance rather than to reduce thrust which would lower the instantaneous annoyance. Thrust decreases below its bound only when the instantaneous noise at a listener is limited.

Zeldin, S.↗

Aeolian removal of dust from photovoltaic surfaces on Mars

It is well documented that Mars is totally engulfed in huge dust storms nearly each Martian year. Dust elevated in these global dust storms, or in any of the numerous local dust storms could settle on photovoltaic surfaces and seriously hamper photovoltaic power system performance. Using a recently developed technique to uniformly dust simulated photovoltaic surfaces, samples were subjected to Martian-like winds in an attempt to determine whether natural aeolian processes on Mars would sweep off the settled dust. The effects of wind velocity, angle of attack, height off the Martian surface, and surface coating material were investigated. Principles which can help to guide the design of photovoltaic arrays bound for the Martian surface were uncovered. Most importantly, arrays mounted with an angle of attack approaching 45 deg show the most efficient clearing. Although the angular dependence is not sharp, horizontally mounted arrays required significantly higher wind velocities to clear off the dust. From the perspective of dust-clearing it appears that the arrays may be erected quite near the ground, but previous studies have suggested that saltation effects can be expected to cause such arrays to be covered by sand if they are set up less than about a meter from the ground. Providing that the surface chemistry of Martian dusts is comparable to our test dust, the materials used for protective coating may be optimized for other considerations such as transparency, and chemical or abrasion resistance. The static threshold velocity is low enough that there are regions on Mars which experience winds strong enough to clear off a photovoltaic array if it is properly oriented. Turbulence fences proved to be an ineffective strategy to keep dust cleared from the photovoltaic surfaces.

Gaier, James R.↗

Cell proliferation inhibition in reduced gravity

Extended durations of spaceflight have been shown to be deleterious on an organismic level; however, mechanisms underlying cellular sensitivity to the gravitational environment remain to be elucidated. The majority of the gravitational studies to date indicates that cell regulatory pathways may be influenced by their gravitational environment. Still, few cell biology experiments have been performed in space flight and even fewer experiments have been repeated on subsequent flights. With flight opportunities on STS-50, 54, and 57, Sf9 cells were flown in the BioServe Fluids Processing Apparatus and cell proliferation was measured with and without exposure to a cell regulatory sialoglycopeptide (CeReS) inhibitor. Results from these flights indicate that the Sf9 cells grew comparable to ground controls, that the CeReS inhibitor bound to its specific receptor, and that its signal transduction cascade was not gravity sensitive.

STS-54 Shuttle Project↗

GMLS-Nets: A Framework for Learning from Unstructured Data

Data fields sampled on irregularly spaced points arise in many applications in the sciences and engineering. For regular grids, Convolutional Neural Networks (CNNs) have been successfully used to gaining benefits from weight sharing and invariances. We generalize CNNs by introducing methods for data on unstructured point clouds based on Generalized Moving Least Squares (GMLS). GMLS is a non-parametric technique for estimating linear bounded functionals from scattered data, and has recently been used in the literature for solving partial differential equations. By parameterizing the GMLS estimator, we obtain learning methods for operators with unstructured stencils. In GMLS-Nets the necessary calculations are local, readily parallelizable, and the estimator is supported by a rigorous approximation theory. We show how the framework may be used for unstructured physical data sets to perform functional regression to identify associated differential operators and to regress quantities of interest. The results suggest the architectures to be an attractive foundation for data-driven model development in scientific machine learning applications

97 MATHEMATICS AND COMPUTING↗

Safety-Related Instrumentation & Control Pilot Upgrade Initiation Phase Implementation Report

This research report (1) describes the process followed and products developed during the SR I&C Pilot Project Initial Scoping Phase, and (2) captures lessons learned. Exelon Generation and LWRS collaborated to develop a Digital Transformation Strategy as part of a larger Advanced Concept of Operations. The proposed SR I&C Pilot Upgrade provides a foundation stone for this Digital Transformation that will improve plant safety, reliability, and operational performance while lowering plant Total Cost of Ownership (TCO). Initial Scoping Phase activities for this Pilot Project have been performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process (SDP) [Reference 2], NISP-EN-04, Standard Digital Engineering Process (SDEP) [Reference 3], and Electric Power Research Institute (EPRI) Report 3002011816, Digital Engineering Guide (DEG). Completing Initial Scoping Phase Engineering and Operations, Licensing, and Project Management Activities was necessary to sufficiently bound the scope, schedule, and estimated cost of the Project to enable utility management to authorize moving into the Conceptual Design Phase. A significant finding of the Business Case Analysis (BCA) methodology developed and applied as part of this effort was that the growth rate of material costs for sustaining the operation of obsolete SR I&C equipment is accelerating. This directly contributed to the Project Economic Analysis created to justify continuing the Project. Project Initial Scoping Phase lessons learned have also been captured to assist the larger industry in understanding the Digital Transformation Strategy and SR I&C Pilot Project Initial Scoping Phase efforts. This is in keeping with the public/private partnership that has been established between the Department of Energy (DOE) and Exelon for this effort with engagement from the NRC. By addressing first-of-a-kind (FOAK) risks and capturing lessons learned, the SR I&C Pilot Upgrade Project addresses technical, regulatory, and business risks to enable subsequent implementers of similar upgrades.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Pellet cladding mechanical interaction as a potential failure mechanism during a control rod drop accident in a boiling water reactor

Boiling water reactors (BWRs) represent approximately one-third of the operating fleet in the United States, contributing significantly towards the global effort in reducing carbon emissions. Even though most of the operating fleet has been in operation for quite some time, continued advancements in new nuclear fuel (such as accident tolerant fuel) or operating regimes (such as power up-rates and higher burnup operation) necessitates similar advancements in modeling and simulation capabilities. Bison, a component of the Virtual Environment for Reactor Applications (VERA), is a high-fidelity fuel performance code able to explore the fuel performance of a wide variety of fuel types in one-, two-, and three-dimensions. Until recently, the code had not been used for analyses of BWRs. Modeling capabilities have been added for Gd-bearing UO{sub 2} and pure zirconium liners. New models have been added based upon the U.S. Nuclear Regulatory Commission (NRC) guide-lines for hydrogen pickup in Zircaloy-2 claddings and pellet-clad mechanical interaction (PCMI) failure during a reactivity insertion accident (RIA), known as a rod drop accident (CRDA) in BWRs. Implementing and/or improving Bison modeling capabilities extended its analytical reach to areas beyond its original intended purpose. This paper demonstrates one of these capabilities as a proof of concept. Recently developed models enable Bison to provide an alternate approach for cladding integrity determination in CRDA evaluations, which currently use bounding conservative estimates. As part of this demonstration, NRC guidance on hydrogen-pickup and PCMI failure models were utilized in this research. Even though more research is needed in establishing right inputs and process in this area, this paper demonstrates Bison's ability to determine cladding integrity in a CRDA evaluation. This first of a kind demonstration is a proof of concept in this area, which could potentially be extended to a number of other areas where a more accurate cladding integrity determination would be needed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Structures and function of a tailoring oxidase in complex with a nonribosomal peptide synthetase module

Nonribosomal peptide synthetases (NRPSs) are large modular enzymes that synthesize secondary metabolites and natural product therapeutics. Most NRPS biosynthetic pathways include an NRPS and additional proteins that introduce chemical modifications before, during or after assembly-line synthesis. The bacillamide biosynthetic pathway is a common, three-protein system, with a decarboxylase that prepares an NRPS substrate, an NRPS, and an oxidase. Here, the pathway is reconstituted in vitro. The oxidase is shown to perform dehydrogenation of the thiazoline in the peptide intermediate while it is covalently attached to the NRPS, as the penultimate step in bacillamide D synthesis. Structural analysis of the oxidase reveals a dimeric, two-lobed architecture with a remnant RiPP recognition element and a dramatic wrapping loop. The oxidase forms a stable complex with the NRPS and dimerizes it. We visualized co-complexes of the oxidase bound to the elongation module of the NRPS using X-ray crystallography and cryo-EM. The three active sites (for adenylation, condensation/cyclization, and oxidation) form an elegant arc to facilitate substrate delivery. The structures enabled a proof-of-principle bioengineering experiment in which the BmdC oxidase domain is embedded into the NRPS.

59 BASIC BIOLOGICAL SCIENCES↗

Supercharging simulation-based inference for Bayesian optimal experimental design

Abstract Bayesian optimal experimental design (BOED) seeks to maximize the expected information gain (EIG) of experiments. This requires a likelihood estimate, which in many settings is intractable. Simulation-based inference (SBI) provides powerful tools for this regime. However, existing work explicitly connecting SBI and BOED is restricted to a single contrastive EIG bound. We show that the EIG admits multiple formulations which can directly leverage modern SBI density estimators, encompassing neural posterior, likelihood, and ratio estimation. Building on this perspective, we define a novel EIG estimator using neural likelihood estimation. Further, we identify optimization as a key bottleneck of gradient based EIG maximization and show that a simple multi-start parallel gradient ascent procedure can substantially improve reliability and performance. With these innovations, our SBI-based BOED methods are able to match or outperform by up to 22% existing state-of-the-art approaches across standard BOED benchmarks.

97 MATHEMATICS AND COMPUTING↗

Effect of Anoxic Iron Corrosion on WIPP Brine Geochemistry FY23 Final Report (U)

A 280-day study was completed to evaluate the effect of zero-valent iron (Fe 0 ) on the Waste Isolation Pilot Plant (WIPP) brine geochemistry under anticipated reducing conditions. Hydrogen (H 2 ) gas is expected to be present in the repository after closure due to the anoxic corrosion of a vast quantity of iron contained in the waste forms disposed at WIPP; therefore, a background argon atmosphere containing H 2 was chosen for this study. WIPP groundwater brine pH and E h will impact the mobility and fate of plutonium within the repository. Modeling and laboratory results for Castile WIPP brine indicate that equilibrium fa values relative to the standard hydrogen electrode (SHE) are 40 mV more reducing (i.e., more negative) than those for Salado WIPP brine (-480 mV vs. -440 mV, respectively) because of the higher pH of the Castile brine (pH 9 .3 for Castile vs. pH 8.8 for Salado). The E h and pH data were corrected for the effects of high ionic strength. The experimental results for both brines are consistent with thermodynamic predictions using OLI Systems' Mixed Solvent Electrolyte chemical equilibrium model. The measured and corrected pH and E h data from this study are provided in Table ES-I and Table ES-2, respectively. The experimental study, with four test conditions in triplicate, was performed in a dual glovebox with a nominally 3 vol.% H 2 in argon atmosphere (target H 2 range: 3 ± I vol.%). Simulants containing MgO only ( experimental control) and MgO+Fe 0 (WIPP base case) were prepared for both the Salado and Castile brines. MgO was included in all simulants to account for the use of bulk magnesium oxide in the WIPP repository. Fe 0 was included in some simulants to incorporate the effects of the anoxic corrosion of iron and in-situ hydrogen generation in the study. The brine compositions were developed by Sandia National Laboratory (SNL; Xiong, 2008) and have been used in previous WIPP evaluations. The test method (agitation, etc.) is partially based on ASTM D3987-12. Twelve rounds of periodic measurements of pH and E h were performed over the course of the study. Chemical analysis results for liquids and solids (ICP-MS, ICP-ES, IC Anion, TIC, SEM-EDX) are consistent with the pH, E h , and thermodynamic modeling results. This study included the following conditions that deviate from anticipated post-closure conditions following brine intrusion, but were selected to facilitate bench-scale testing to validate modeling of pH and E h for the post-closure WIP P repository: an anoxic glove box atmosphere containing ≤ 4 vol. % H 2 vs. substantially higher H 2 gas concentrations assumed in the WIPP Performance Assessment (PA); a significantly higher liquid-to-solid test ratio compared to the much lower phase ratio anticipated in the WIP P repository; agitation of the simulant bottles to maximize mass transfer; and finally the use of Fe 0 reagents having a much greater surface area than expected in the WIP P repository. Non-representative conditions were chosen for various reasons such as: to provide bounding conservative results, to provide a margin of safety for testing, or to facilitate simulant sub-sampling and analysis. In a parallel effort, aqueous electrolyte thermodynamic models were developed for the synthetic Salado and Castile brines to inform the experimental design, facilitate laboratory data interpretation, and allow extension of evaluations beyond the parameters tested. Thermodynamic modeling simulations including the MgO and Fe 0 additives that are directly relevant to the experimental measurements (e.g., pH calibration curve, ORP corrections) are included in this report. The measured fa of the simulants was close to the OLI model predictions for both brines and was largely controlled by the background H 2 partial pressure in the vapor phase as well as H 2 generated in situ in the aqueous phase by the Fe 0 corrosion. The H 2 gas-phase concentration tested and thermodynamically evaluated was much lower than is assumed in the WIPP PA; however, H 2 (g) concentrations significantly below this level are still predicted to result in very reducing conditions. In conclusion: • The experimental results are consistent with thermodynamic model predictions for fa, pH, and the effects of high ionic strength. • Evidence to date suggests that the H2 concentration in the glovebox atmosphere ultimately determined the final E h values of the simulants and resulted in highly reducing conditions. As a result, little difference was observed between the control simulants containing only MgO and the WIPP base-case simulants that contained MgO and Fe 0 . • This test methodology is recommended for future studies evaluating WIPP repository conditions. The methodology includes: (1) background H 2 in argon with agitation ( or could alternatively include in-situ-generated H 2 in sealed bottles); (2) carefully measured and corrected ORP data ( with much effort focused on allowing the probes to fully stabilize); and (3) ionic-strength-corrected pH data. Other best practices, such as simulant sparging/handling, ORP probe replacement, etc., should also be considered. • The coupling of experimental studies and thermodynamic modeling is also highly recommended because these methods inform and direct one another leading to greater confidence in and understanding of the results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗