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

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Critical impact of experimentally-driven strut level anisotropic material models in advanced stress analysis of additively manufactured lattice structures

The rapid acceleration in materials discovery may overshadow the importance of thoroughly understanding the mechanical performance of newly developed materials in demanding environments. The recent interest in combining parametric studies with machine learning techniques to explore how changes in specific processing parameters or model inputs affect the overall behavior of a material system can only be truly beneficial if the governing constitutive relations describing material behavior are accurately established. In this study, we demonstrate the critical impact of accurately representing strut-level anisotropic material behavior in advanced stress analysis of additively manufactured lattice structures (AMLS). We introduce a systematic experimental and modeling approach for developing strut-level anisotropic elastoplastic material models that account for the influence of microstructural features such as porosity, texture, and surface roughness on the development of local anisotropic mechanical properties, which vary with strut orientation relative to the build direction (BD). As a result the presented material model captures and relates the statistics of spatially varying struts’ microstructural features to the local stress distribution. Our findings suggest that incorporating strut-level anisotropic material behavior into unit cell analysis significantly influences the load distribution and evolution of local stresses within the structure. Therefore, accounting for this anisotropy is critical for developing an understanding of unit cell behavior and performance, including subsequent topology/component design optimization based on this analysis.

Sahoo, Subhadip [University of Arizona]↗
DOE OSTI2024

Infrared bands of neutral gas-phase carbon clusters in a broad spectral range

The identification of species in the interstellar medium requires precise and molecule-specific spectroscopic information in the laboratory framework, in broad spectral ranges and under conditions relevant to interstellar environments. In this work, we measure the gas-phase infrared spectra of neutral carbon clusters, C N (N = 6–11), in a molecular beam. The C N distribution is formed by photofragmentation of C 60 molecules, concurrently showing a top-down formation mechanism. A broad spectral range in the infrared between 500–3200 cm -1 (20–3.125 μm) is investigated. We observe strong bands between 5 and 6 μm, in conjunction with novel features in the 3 μm region. Density functional theory calculations reveal that these short wavelength modes correspond to combination bands with significant infrared intensity. Moreover, we identify the N ≤ 10 clusters as linear, while C 11 adopts a ring configuration, placing the linear-to-ring transition at N = 11 under our molecular beam conditions. The linearity of C 10 is discussed based on the formation pathway from larger clusters in energetic conditions. Given the vast and very precise infrared information already been released from the James Webb Space Telescope mission, this infrared spectroscopic data set in conjunction with information on formation mechanisms is of major relevance for identifying neutral carbon clusters in astronomical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Progress in Fast Modular Reactor Conceptual Design

The Fast Modular Reactor (FMR) is a 100-MW(thermal) gas-cooled fast reactor being developed by General Atomics Electromagnetic System with the goal of developing a FMR for flexible and dispatchable power to the U.S. electricity market in the mid-2030s. The conceptual design aims to develop and verify simplified design features. These include an inert helium gas coolant, pellet-loaded fuel rods, installations with air cooling as ultimate heat sink, and small and passive heat removal systems. The goal is to ensure the development of a safe, maintainable, cost-effective, and distributed nuclear energy-generating station. The baseline technologies selected to achieve this goal are a helium coolant that is an inert gas with no chemical reaction with structural components, not activated, single phase, enabling high-temperature operation and a high thermal efficiency Brayton cycle; conventional uranium dioxide (UO 2 ) fuel, which is the most widely used and well-known fuel material, capable of high burnup (100 MWd/kg) and a long fuel life; and silicon carbide composite (SiGA®) cladding and internal structures that are chemically inert in the helium environment, exceptionally radiation tolerant, and being derisked by accident tolerant fuel technology development. Further, the reactor was specifically designed with passive safety features, including high-temperature in-core materials and a reactor vessel cooling system consisting of cooling panels of naturally circulating water. The passive safety of the core was confirmed for the depressurized loss-of–forced cooling accident, which showed the peak cladding temperature at ~1600°C during the transient, which is below the current design limit of 1800°C. The conceptual design of the FMR has been conducted for the reactor system, vessel system, generator and turbomachine, instrumentation and control, residual heat removal system, plant service system, and containment, as well as pre-application licensing documents.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

KokkACC: Enhancing Kokkos with OpenACC

Template metaprogramming is gaining popularity as a high-level solution for achieving performance portability on heterogeneous computing resources. Kokkos is a representative approach that offers programmers high-level abstractions for generic programming while most of the device-specific code generation and optimizations are delegated to the compiler through template specializations. For this, Kokkos provides a set of device-specific code specializations in multiple back ends, such as CUDA and HIP. Unlike CUDA or HIP, OpenACC is a high-level and directive-based programming model. This descriptive model allows developers to insert hints (pragmas) into their code that help the compiler to parallelize the code. The compiler is responsible for the transformation of the code, which is completely transparent to the programmer. This paper presents an OpenACC back end for Kokkos: KokkACC. As an alternative to Kokkos’s existing device-specific back ends, KokkACC is a multi-architecture back end providing a high-productivity programming environment enabled by OpenACC’s high-level and descriptive programming model. Moreover, we have observed competitive performance; in some cases, KokkACC is faster (up to 9×) than NVIDIA’s CUDA back end and much faster than OpenMP’s GPU offloading back end. This work also includes implementation details and a detailed performance study conducted with a set of mini-benchmarks (AXPY and DOT product) and three mini-apps (LULESH, miniFE and SNAP, a LAMMPS proxy mini-app).

Valero Lara, Pedro↗
DOE OSTI2023

Testing the contribution of dispersal to microbial succession following a wildfire

ABSTRACT Given increased wildfire activity, there is growing interest in understanding the drivers of microbial succession after fire. Dispersal may be especially important to post-fire succession as biotic communities can be more susceptible to invasion following a disturbance. Here, we experimentally manipulated dispersal into disturbed leaf litter communities collected following a wildfire and tracked bacterial and fungal dispersal assemblages over time. We show that the identity and source of microbes immigrating into the soil surface post-fire change across time with seasonal shifts and the reemergence of aboveground vegetation. Further, dispersal significantly contributed to the reassembly of leaf litter microbial communities after the fire, producing an increasingly distinct assembly trajectory. The effect of dispersal on α-diversity and β-diversity was ecosystem dependent but, unexpectedly, influenced bacterial and fungal communities in a similar manner within ecosystems. Collectively, these results demonstrate that dispersal explicitly alters the course of microbial community succession following a wildfire and may impact bacteria and fungi in parallel ways, despite differing in traits expected to alter dispersal patterns. IMPORTANCE Identifying the mechanisms underlying microbial community succession is necessary for predicting how microbial communities, and their functioning, will respond to future environmental change. Dispersal is one mechanism expected to affect microbial succession, yet the difficult nature of manipulating microorganisms in the environment has limited our understanding of its contribution. Using a dispersal exclusion experiment, this study isolates the specific effect of environmental dispersal on bacterial and fungal community assembly over time following a wildfire. The work demonstrates the potential to quantify dispersal impacts on soil microbial communities over time and test how dispersal might further interact with other assembly processes in response to environmental change.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Ride Pingo to Transit

In this project, we developed an on-demand microtransit first- and last-mile service. To integrate the service with fixed-route transit, we developed a feature called Transit Connect that prioritized riders’ on-time arrival at the transit station over other service requirements. We first prototyped service and related algorithms in a simulated environment, and then piloted the service in the city of Kent, Washington. Our algorithm incorporates request-specific hard drop-off deadlines to ensure timely arrivals for transit transfers. In the pilot, these constraints were obtained from GTFS Realtime data to accurately determine the schedule of the transit and the location of the stations. This approach introduced the ability to accept or decline new requests based on the timing of transit connections for these new requests and connection status of onboarding customers. The pilot (called “Ride Pingo to Transit”) deployed a fleet of three 14-person vans, ran from September 2021 to March 2023, and served a total of 21,329 trips. Transit Connect was offered for drop-offs at both Kent Station and the Kent Valley hub. In total, 2,844 such trips were completed. This dataset was collected from our pilot, which includes the following: - Requests: List of all trip requests, including those that were actually served and those not materialized. - Fleet: Daily vehicle service logs. - Service details: Daily vehicle stop logs (boarding and alighting). - Trip types: First mile, last mile, or point-to-point. ![pingo to transit](pingo-to-transit.jpg)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

2020 ETI Annual Summer School: Data Science and Engineering

The Consortium for Enabling Technologies & Innovation (ETI) was established in 2019 to address emerging technologies within the context of nuclear nonproliferation. ETI creates a research and education environment to support cross-cutting technologies across three core disciplines: 1) computer and engineering science research specifically in a form of machine learning and high performance computing (HPC), 2) advanced manufacturing, and 3) nuclear detection technologies. For outreach and development, ETI hosted the first of three summer schools from August 24-28, 2020 with the theme of “Data Science and Engineering”. The school was hosted in an on-line format and had over 200 participants. The recorded content is available on-line as a resource for students. The summer school had four modules: 1) Fundamentals of data Applications, 2) Computational Machine Learning, 3) Bayesian Modeling and Inference, and 4) Data Science for Safeguards. Modules contained both lectures as well as student exercises. Poll Everywhere was utilized in some modules as an on-line method to engage large groups of students. Upcoming ETI Summer Schools include Novel Instrumentation in 2021 and Advanced Manufacturing in 2022.

Biegalski, Steven R.↗
DOE OSTI2022

Emerging Threats and Technology Investigation: Industrial Internet of Things - Risk and Mitigation for Nuclear Infrastructure

Industries supporting the global nuclear infrastructure striving for cost savings, expansions in efficiency, and convenience are likely to adopt components (e.g., hardware, software) that comprise the Internet of Things (IoT) and Industrial Internet of Things (IIoT). These devices offer potential improvements along with security challenges. Modern conveniences achieved through application of technology have propagated through society in the form of interconnected devices, from doorbells to microwave ovens, commonly referred to as IoT. IoT devices are often Internet-connected devices that are designed to send data back to a cloud-based server, where a smart phone application then presents device status and control options. Home-based IoT applications carry a different set of risks when compared to a business or security environment, where there is also a history of convenience and interconnection. Industrial settings have long relied on specifically designed Supervisory Control and Data Acquisition (SCADA) systems for process control where IIoT devices are intended to inform business decisions and augment traditional processes. A recent National Institute of Standards and Technology (NIST) report provides a distinction between process control and IIoT in that traditional process control is not replaced by IIoT, but rather IIoT devices are intended to enhance industrial processes through additional monitoring of various sensors and application of data analytics models using artificial intelligence (AI) and machine learning (ML) (Fagan, Marron, et al. 2021) (Ross, et al. 2021).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Engineering Computational Practices (Rev. 1)

This manual will attempt to motivate the use of an automated build system for the purposes of computational science and engineering. As part of this motivation, the surrounding computational practices of version control, documen tation, compute environment management, and regression testing will also be addressed as applied to the practice of computational engineering. Specifically, this manual intends to motivate the adoption of these traditional software engineering practices for use in research and production engineering simulation projects. This manual is not the first such effort in the greater scientific computing community. In fact, the authors relied heavily on the lesson plans of the Software Carpentry, established to teach computing skills to researchers in 1998. As the intention for this manual is to lay out fundamental practices of engineering computing, it will not attempt to fully teach the underlying concepts and will instead reference the well designed lesson plans of the Software Carpentry. Where possible, this manual will explain to general computing practices and concepts and limit discussion of specific software implementations to examples or vehicles for practice in concrete application. The specific software taught by the Software Carpentry curriculum is an excellent starting point to learn the core concepts of computational engi neering. However, the authors have found that applications to engineering simulation and analysis require translation of these software development concepts into the language and workflows of computational engineers. Adopting these computational tools may require engineers to re-imagine their workflows in some combination of traditional engineer ing and software concepts. It has also been necessary to extend existing software build systems for engineering practices beyond the simple wrap ping of engineering software execution. Where necessary, examples of specific software and their method of extension to engineering simulations will be given, with reference to the User Manual for recommended practical use. Where this manual relies on specific implementation examples, it should be understood that the practicing engineer may find that different software is more amenable to their specific work. It is always the overall collection of computational practices is more important than any specific software implementation. The ability to recognize which concepts are implemented by a software package will make a practicing engineer agile to changing project needs, computing resources, numeric solvers, programming languages, and even available funding.

42 ENGINEERING↗
DOE OSTI2025

Single Primary Heat Extraction and Removal Emulator (SPHERE) Long Duration Testing

For the development of heat-pipe cooled microreactors, it is crucial to thoroughly understand the characteristics and functioning of heat pipes across a wide spectrum of operating conditions. Passive heat removal and its long-term performance stability are critical factors in this context. Enhanced experimental data is vital for evaluating the operational lifespan of alkali metal heat pipes. Idaho National Laboratory (INL) has successfully conducted an extended duration test on a high-performance sodium-filled heat pipe, closely monitoring the axial temperature profile, power supplied by the heaters, and heat removed by a gas-gap calorimeter. The results from this testing provide valuable data that are instrumental in supporting heat pipe validation efforts. Specifically, this data aids in the development and validation of Sockeye, the Multiphysics Object-Oriented Simulation Environment (MOOSE) tool under the US-DOE NEAMS program designed for heat pipe modeling. By comparing experimental results with Sockeye’s predictions, the tool's accuracy and reliability can be assessed and improved, thereby enhancing its capability to simulate heat pipe operations under various conditions.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Life Cycle Assessment of Recycling High-Density Polyethylene Plastic Waste

Increasing production and use of various novel plastics products, a low recycling rate, and lack of effective recycling/disposal methods have resulted in an exponential growth in plastic waste accumulation in landfills and in the environment. To better understand the effects of plastic waste, Life Cycle Analysis (LCA) was done to compare the effects of various production and disposal methods. LCA shows the specific effects of the cradle-to-grave or cradle-to-cradle scenarios for landfill, incineration, and mechanical recycling. The analysis clearly indicates that increasing recycling of plastics can significantly save energy and eliminate harmful emissions of various carcinogens and GHGs into the environment. As recycling increases, the need for virgin-plastic production can be greatly reduced. Furthermore, the results of this study may help improve current mechanical recycling processes as well as potential future recycling methods, such as chemical recycling. Concerns about the current recycling/disposal methods for plastics have brought increasing attention to the waste accumulation problem. However, with the current COVID-19 pandemic, plastic accumulation is expected to increase significantly in the near future. A better understanding of the quantitative effects of the various disposal methods can help guide policies and future research toward effective solutions of the plastic waste problem.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

BioGeoChemistry at Interfaces (LLNL SFA OBER FY21 Program Management and Performance Report)

The focus of the BioGeoChemistry at Interfaces (formerly BioGeoChemistry of Actinides) SFA is to identify and quantify the biogeochemical processes and the underlying mechanisms that control actinide mobility in an effort to reliably predict and control the cycling and migration of actinides in the environment. The research approach includes: (1) Field Studies (Research Thrust 1) that capture actinide behavior on the timescale of decades and (2) Fundamental Laboratory Studies (Research Thrust 2) that isolate specific biogeochemical processes observed in the field. These Research Thrusts are underpinned by the unique capabilities and staff expertise at Lawrence Livermore National Laboratory, allowing the BioGeoChemistry at Interfaces SFA to advance our understanding of actinide migration behavior in the environment, and serve as an international resource for environmental radiochemistry research (Figure 1).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

BioGeoChemistry of Actinides (LLNL SFA OBER - SBR FY20 Program Management and Performance Report)

The focus of the BioGeoChemistry of Actinides SFA is to identify and quantify the biogeochemical processes and the underlying mechanisms that control actinide mobility in an effort to reliably predict and control the cycling and migration of actinides in the environment. The research approach includes: (1) Field Studies (Research Thrust 1) that capture actinide behavior on the timescale of decades and (2) Fundamental Laboratory Studies (Research Thrust 2) that isolate specific biogeochemical processes observed in the field. These research thrusts are underpinned by the unique capabilities and staff expertise at Lawrence Livermore National Laboratory (LLNL), allowing the BioGeoChemistry of Actinides SFA to advance our understanding of actinide migration behavior in the environment, and serve as an international resource for environmental radiochemistry research (Figure 1). Research Thrusts 1 and 2 are guided by broad central hypotheses: Thrust 1 Hypothesis: Biogeochemical processes occurring on the timescale of years to decades lead to greater actinide recalcitrance in sediments and limit their migration in surface and groundwater. Thrust 2 Hypothesis: Long-term biogeochemical processes include mineral and surface alteration, which leads to stabilization of actinide surface associations or incorporation into mineral precipitates. Our strategic goal is to use the knowledge gained from our Science Plan to advance our understanding of the behavior of actinides, providing DOE with the scientific basis for remediation and long-term stewardship of DOE’s legacy sites and, more broadly, increasing our understanding of transport phenomena in environmental systems sciences with a particular emphasis on environmentally relevant (long-term) timescales. Although our focus is on actinide biogeochemistry, the increased focus on biogeochemistry at unique Test Bed locations associated with this SFA is providing fundamental information on redox processes and associated microbiological processes that control the cycling of redox sensitive metals under dynamic and transient biogeochemical conditions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Reconfigurable Network Slicing Orchestration in Network Function Virtualization Compatible Operational Technology Environment

The ongoing transition to Industry 4.0, which is characterized by increased inter-connectivity of cyber-physical systems, requires having time-sensitive, high throughput, and secure transfer of critical data in industrial sites. In this context, network slicing emerges as a critical tool to ensure timely data delivery by provisioning the network resources to cater to specific applications’ requirements and mitigating potential cyber attacks. To address these challenges, this paper aims to tackle two key questions essential for the successful implementation of network slicing in industrial environments. First, it investigates architectural considerations for developing a network infrastructure capable of supporting network slicing functionalities effectively. The proposed approach significantly improves deployment efficiency over traditional manual configurations. Second, it delves into the automated orchestration process, elucidating the steps and components involved in transitioning from a static network management approach to dynamically leverage network function virtualization schemes for creating network slices in ad-hoc manner. The system demonstrates high throughput suitable for production-level solutions and maintains exceptionally low latency, making it ideal for ultra-reliable low-latency communications. Even with increased network demands, the system remains stable, with effective Quality of Service (QoS) management, ensuring reliable performance under varying conditions. The proposed architecture outlines the necessary components, services, and communication protocols required for a production-level orchestrator for network segmentation in SCADA environments.

Rodiles Delgado, Brian G.↗
DOE OSTI2020

Investigating Mercury’s Environment with the Two-Spacecraft BepiColombo Mission

The ESA-JAXA BepiColombo mission will provide simultaneous measurements from two spacecraft, offering an unprecedented opportunity to investigate magnetospheric and exospheric dynamics at Mercury as well as their interactions with the solar wind, radiation, and interplanetary dust. Many scientific instruments onboard the two spacecraft will be completely, or partially devoted to study the near-space environment of Mercury as well as the complex processes that govern it. Many issues remain unsolved even after the MESSENGER mission that ended in 2015. The specific orbits of the two spacecraft, MPO and Mio, and the comprehensive scientific payload allow a wider range of scientific questions to be addressed than those that could be achieved by the individual instruments acting alone, or by previous missions. These joint observations are of key importance because many phenomena in Mercury’s environment are highly temporally and spatially variable. Finally, examples of possible coordinated observations are described in this article, analysing the required geometrical conditions, pointing, resolutions and operation timing of different BepiColombo instruments sensors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Simulated Evaluation of Powder Flowability Through a Partially Obstructed Consumable in Blown Powder Directed Energy Deposition Systems

Abstract In the interest of continued industrialization of metal additive manufacturing in modern production environments, cost is often referenced as a primary deterrent to new adopters. Conventional economic models for additive systems, processes, and supply chains often focus on specific process applications with little generalizability, or they neglect significant costs associated with production such as machine maintenance and consumable part replacement. Compounding the latter issue are substantial knowledge gaps in consumable part wear characterization for additive and other convergent manufacturing systems. In coaxial blown powder directed energy deposition systems, gas atomized metal powder is wasted during material deposition at a rate that is partly dependent on present wear phenomena in a consumable nozzle housed in the cladding head assembly. The price and lead time required to replace the nozzle incentivizes its reuse even when visibly worn. Often this initiates a process quality decline in the form of underbuilt geometry and internal defects due to losses in powder catchment efficiency. While depositing H13 steel using a hybrid manufacturing machine tool equipped with such a deposition system, a unique partial clog with a bridge-like structure formed at the consumable nozzle exit when supporting argon gas flows failed mid-process. To further understand coaxial multi-phase powder flow in the event of support gas failure, a computational fluid dynamics simulation is tailored to relevant process parameters, H13 powder material profile, and machine operator observations collected after the incident. The resulting differences in powder flow compared to control gas flow parameters is presented and discussed. The powder flowability and performance of the clogged nozzle is then assessed by using an optical profilometer to extract the profile of the clog and recreate the clog geometry within the simulation environment. In past work this simulation has been experimentally validated for a 316L steel powder material profile and used specifically for analyzing powder stream geometry and catchment efficiency. After the initial powder flow characterization, the clog is removed, and the nozzle is reprofiled. After removing the obstructing clog, the newly unobstructed nozzle geometry, the original off the shelf nozzle geometry, and additional nozzle profiles exploring different consumable refurbishment strategies are reevaluated in the simulation. Powder catchment efficiency for all variant nozzle geometries and relevant flow variables are compared and discussed, along with potential mitigation strategies for optimizing powder flowability with worn consumables. This work expands on the known morphology of blown powder obstructions and wear defects present in consumable coaxial nozzles while discussing pragmatic simulation driven responses to unanticipated subsystem failure in hybrid manufacturing machining platforms.

DeWitte, Lisa↗
DOE OSTI2022

Building a Framework to Understand Transition Metals' Behavior in Euxinic Conditions (Final Technical Report)

This project focuses first and foremost on metal sulfide geochemistry and mineralogy as controlled by a complex matrix of environmental factors. The principal investigator’s group aim to illuminate the metal-sulfide reaction mechanisms, rates, and pathways through systematic experimentation and data collection and analyzing the relationships between the characteristics of the produced metal sulfide solid-phase/aqueous complexes and the environmental factors. This understanding is essential for obtaining a full picture of the complex cycling patterns of single or multi metal species in sulfidic environments ranging from deep-see basins, hydrothermal vents, inland seas, terrestrial water bodies, to engineered remediation systems. The specific goal of this past project was to illuminate the reaction mechanisms and kinetics of metal anions and sulfide in mixed metal cation-metal anion-sulfide systems under various aqueous conditions (which resembled a range of naturally occurring euxinic settings). For the period of this contract, we investigated the molybdenum-iron-sulfide system, with an emphasis on the conditions that caused solid phase formation. We focused on quantifying the mobility/sequestration of molybdenum under each experimental condition and identified the changes of valence states for each involved element (i.e., Mo, Fe, and S) in the precipitate. We also proposed pathways for the electron transfer that occurred in aqueous chemistry. The major analytical tools used for this study include UV-visible light spectroscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and synchrotron-based X-ray absorption spectroscopy (access gained through facility proposals to the Canadian Light Source). The biggest finding of this project was that besides pH, the iron-sulfur chemistry has a dominant control of the thiolation kinetics and subsequent reduction of Mo(VI), which are likely prerequisites of molybdenum sequestration in anoxic conditions. The results have been written up as manuscript by the end of this project (see Phillips et al.). The experimental results of this project may be critical for advancing our understanding of (1) basic chemistry involving transition metals and reduced sulfur species, (2) the validity of certain geochemical proxies, and (3) the stability and evolution of euxinic geochemical environments. It is noted that the basic results obtained through this project also have implications for Mo-S cluster-based catalyst development in inorganic chemistry and materials sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗