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WELLS Interactive Application

The Wellbore Exploration and Location Logistic System (WELLS) Interactive Application is an interactive tool to enable easy exploration and visualization of the living national wellbore database (WELLS Database (https://edx.netl.doe.gov/dataset/wells_database)). The tool and underlying database were created and are maintained by the National Energy Technology Laboratory (NETL), providing visualization of the more than six million public wellbore records from more than 65 authoritative state, federal, and tribal resources. The WELLS Interactive Application serves up wellbore data from oil, gas, underground injection, research, geothermal, geotechnical, groundwater, and other types of wells in a single, standardized, unified system. In addition to the surface location of these wells, the underlying database combines select key attributes for features such as well age, depth, and operating status. The system also provides users with references back to the original sources used in this unified platform. The underlying data can be accessed through the WELLS Database: https://edx.netl.doe.gov/dataset/wells_database Additional Information: The WELLS Interactive Application (formerly titled CO2-Locate) enables visualization and access to the public wellbore records through an intuitive web-based mapping tool. The WELLS Interactive Application was designed to help users visualize, query, analyze, and download wellbore records. Public wellbore points are included as a layer in the Map page, called Public Wells. Additionally, a multivariate hexagon grid summarizing well density from proprietary well data, called Well Density, is included to identify data gaps between the public and proprietary well data. Filtering functionalities in the tool allow these two layers to be spatially filtered by state, county, or basin as well as by status, type, true vertical depth, and spud year. The WELLS Interactive Application also contains a Near Me tool can be used to search and explore wellbore data within a user-defined distance of a specified location on the map, which can also be downloaded. The Query tool allows users to query the selected or filtered wells in the Public Wells layer and export the data. For additional information on these tool functionalities, see the help documentation on the About page of the tool. Notes for Consideration: The Well Density layer provided in this application is derived from proprietary wellbore data, the records of which do not always contain values for key features (status, type, true vertical depth, or spud year). Therefore, data might not be available when layers are queried for all filter combinations. Additionally, visualizing layers and applying filters may take additional time to load (i.e., draw on the map) due to the large size of the data.

ccs↗

Atomic Data for the CHIANTI Database

The CHIANTI spectral code consists of an atomic database and a suite of computer programs to calculate the optically thin spectrum of astrophysical objects and to carry out spectroscopic plasma diagnostics. The database includes atomic energy levels, wavelengths, radiative transition rates, collisional excitation, ionization and recombination rate coefficients, as well as data to calculate free-free, free-bound and two-photon continuum emission. In recent years, we have been pursuing a program to calculate atomic data for ions whose lines have been observed in astrophysical spectra but have been neglected in the literature, and to provide CHIANTI with all the data necessary to predict line intensities. There are two types of such ions: those for which calculations are available for low-energy configurations but not for high-energy configurations (i.e., C-like, N-like, O-like systems), and ions that have never or only seldom been studied. This poster will summarize the current status of this project and indicate the future activities .

Bhatia, Anand K.↗

Queued Up: Characteristics of Power Plants Seeking Transmission Interconnection As of the End of 2020

Proposed large-scale electric generation and storage projects must apply for interconnection to the bulk power system via interconnection queues. While many projects that apply for interconnection are not subsequently built, data from these queues nonetheless provide a general indicator for mid-term trends in developer interest. Berkeley Lab compiled and analyzed data from all seven ISOs/RTOs in concert with 35 non-ISO utilities, representing an estimated 85% of all U.S. electricity load. We include all "active" projects in these generation interconnection queues through the end of 2020, as well as data on "completed" and "withdrawn" projects for five of the ISOs (CAISO, ISO-NE, MISO, NYISO, PJM). We find that the total capacity active in the queues is growing year-over-year, with over 750 GW of generation and an estimated 200 GW of storage capacity as of the end of 2020. Solar (462 GW) accounts for a large – and growing – share of generator capacity in the queues. Substantial wind (209 GW) capacity is also in development, 29% of which is for offshore projects (61 GW). In total, about 680 GW of zero-carbon capacity is currently seeking transmission access, as is 74 GW of natural gas capacity. Hybrids now comprise a large – and increasing – share of proposed projects, particularly in CAISO and the non-ISO West. 159 GW of solar hybrids (primarily solar+battery) and 13 GW of wind hybrids are currently active in the queues. However, much of this proposed capacity will not ultimately be built. Among a subset of queues for which data are available, only 24% of the projects seeking connection from 2000 to 2015 have subsequently been built. Completion percentages appear to be declining, and are even lower for wind and solar than other resources. Additionally, wait times are on the rise: in four ISOs, the typical duration from connection request to commercial operation increased from ~1.9 years for projects built in 2000-2009 to ~3.5 years for those built in 2010-2020. There are growing calls for queue reform to reduce cost, lead times, and speculation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Queued Up: Characteristics of Power Plants Seeking Transmission Interconnection As of the End of 2021 [Slides]

Proposed large-scale electric generation and storage projects must apply for interconnection to the bulk power system via interconnection queues. While most projects that apply for interconnection are not subsequently built, data from these queues nonetheless provide a general indicator for mid-term trends in developer interest. Berkeley Lab compiled and analyzed data from all seven ISOs/RTOs in concert with 35 non-ISO utilities, representing an estimated 85% of all U.S. electricity load. We include all "active" projects in these generation interconnection queues through the end of 2021, as well as data on "operational" and "withdrawn" projects where those data are available. We find that the amount of new electric capacity in these queues is growing dramatically, with over 1,400 gigawatts (GW) of total generation and storage capacity now seeking connection to the grid (over 90% of which is for zero-carbon resources like solar, wind, and battery storage). Solar (676 GW) and battery storage (~420 GW) are – by far – the fastest growing resources in the queues; combined they accounted for nearly 85% of new capacity entering the queues in 2021. Substantial wind (247 GW) capacity is also seeking interconnection, 31% of which is for offshore projects (77 GW). In total, about 930 GW of zero-carbon generating capacity is currently seeking transmission access, as is 74 GW of natural gas capacity. Hybrids now comprise a large – and increasing – share of proposed projects, particularly in CAISO and the non-ISO West. 286 GW of solar hybrids (primarily solar+battery) and 19 GW of wind hybrids are currently active in the queues; nearly half of battery storage in the queues is paired with generation. However, much of this proposed capacity will be withdrawn from the queues and not built. Among a subset of queues for which data are available, only 23% of the projects seeking connection from 2000 to 2016 have subsequently been built. Completion percentages appear to be declining and are even lower for wind and solar than other resources. Additionally, wait times are on the rise: for the regions with available data, the typical duration from connection request to commercial operation increased from ~2.1 years for projects built in 2000-2010 to ~3.7 years for those built in 2011-2021.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Queued Up: Characteristics of Power Plants Seeking Transmission Interconnection As of the End of 2022 [Slides]

Proposed large-scale electric generation and storage projects must apply for interconnection to the bulk power system via interconnection queues. While most projects that apply for interconnection are not subsequently built, data from these queues nonetheless provide a general indicator for mid-term trends in developer interest. Berkeley Lab compiled and analyzed data from all seven ISOs/RTOs in concert with 35 non-ISO utilities, representing an estimated 85% of all U.S. electricity load. We include all "active" projects in these generation interconnection queues through the end of 2022, as well as data on "operational" and "withdrawn" projects where those data are available. We find that the amount of new electric capacity in these queues is growing dramatically, with over 2,000 gigawatts (GW) of total generation and storage capacity now seeking connection to the grid (over 95% of which is for zero-carbon resources like solar, wind, and battery storage). Solar (947 GW) and battery storage (~680 GW) are – by far – the fastest growing resources in the queues; combined they accounted for over 80% of new capacity entering the queues in 2022. Substantial wind (300 GW) capacity is also seeking interconnection, 38% of which is for offshore projects (113 GW). In total, about 1,250 GW of zero-carbon generating capacity is currently seeking transmission access, as is 82 GW of natural gas capacity. Hybrids projects (co-locating multiple generation and/or storage types) comprise a large – and increasing – share of proposed projects, particularly in CAISO and the non-ISO West. 457 GW of solar hybrids (primarily solar+battery) and 24 GW of wind hybrids are currently active in the queues; over half of battery storage in the queues is paired with generation. However, much of this proposed capacity will be withdrawn from the queues and not built. Among a subset of queues for which data are available, only 21% of the projects (and 14% of capacity) seeking connection from 2000 to 2017 have been built as of the end of 2022. Additionally, interconnection wait times are on the rise: The typical duration from connection request to commercial operation increased from <2 years for projects built in 2000-2007 to nearly 4 years for those built in 2018-2022 (with a median of 5 years for projects built in 2022).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Experimental Investigation of Average Heat-Transfer and Friction Coefficients for Air Flowing in Circular Tubes Having Square-Thread-Type Roughness

An investigation of forced-convection heat transfer and associated pressure drops was conducted with air flowing through electrically heated Inconel tubes having various degrees of square-thread-type roughness, an inside diameter of 1/2 inch, and a length of 24 inches. were obtained for tubes having conventional roughness ratios (height of thread/radius of tube) of 0 (smooth tube), 0.016, 0.025, and 0.037 over ranges of bulk Reynolds numbers up to 350,000, average inside-tube-wall temperatures up to 1950deg R, and heat-flux densities up to 115,000 Btu per hour per square foot. Data The experimental data showed that both heat transfer and friction increased with increase in surface roughness, becoming more pronounced with increase in Reynolds number; for a given roughness, both heat transfer and friction were also influenced by the tube wall-to-bulk temperature ratio. Good correlation of the heat-transfer data for all the tubes investigated was obtained by use of a modification of the conventional Nusselt correlation parameters wherein the mass velocity in the Reynolds number was replaced by the product of air density evaluated at the average film temperature and the so-called friction velocity; in addition, the physical properties of air were evaluated at the average film temperature. The isothermal friction data for the rough tubes, when plotted in the conventional manner, resulted in curves similar to those obtained by other investigators; that is, the curve for a given roughness breaks away from the Blasius line (representing turbulent flow in smooth tubes) at some value of Reynolds number, which decreases with increase in surface roughness, and then becomes a horizontal line (friction coefficient independent of Reynolds number). A comparison of the friction data for the rough tubes used herein indicated that the conventional roughness ratio is not an adequate measure of relative roughness for tubes having a square-thread-type element. The present data, as well as those of other investigators, were used to isolate the influence of ratios of thread height to width, thread spacing to width, and the conventional roughness ratio on the friction coefficient. A fair correlation of the friction data was obtained for each tube with heat addition when the friction coefficient and Reynolds number were defined on the basis of film properties; however, the data for each tube retained the curve characteristic of that particular roughness. The friction data for all the rough tubes could be represented by a single line for the complete turbulence region by incorporating a roughness parameter in the film correlation. No correlation was obtained for the region of incomplete turbulence.

Sams, E. W.↗

Studies of flows through N-sequential orifices

Critical mass flux and axial pressure profile data for fluid nitrogen are presented for N = 20, 15, 10, and 7 N-sequential orifice inlet configurations uniformly spaced at 15.5 cm. These data correlate well over a wide range in reduced temperature (0.7 T sub r,o ambient) and reduced pressure (to P sub r = 2) and are in general agreement with studies of one to four inlets and labyrinth seal gas data for 33 tooth equivalent sequential inlets. Experimental and theoretical agreement is good for liquid and gas critical mass flux.

Hendricks, R. C.↗

Bedwell 33-52-1-1H Well

Computed tomography data described in the technical report series "Core Characterization of Bakken Shale from the Bedwell 33-52-1-1H Well, Sheridan County, Montana" by Cimadomo, D.; Moore, J.; Paronish, T.; Schmitt, R.; Sanguinito, S.; Crandall, D.; Dotson, B.

Computed Tomography↗

Status Report on Characterization of High Burnup Fuel with Advanced Nondestructive Pulsed Neutron PIE

Characterizing irradiated or spent nuclear fuels with pulsed neutron techniques provides microstructural data such as phase fractions as well as crystallographic data, e.g. lattice parameters, from diffraction analysis. Diffraction characterization is complemented by spatially resolved mapping of isotope densities from energy-resolved neutron imaging, in particular neutron absorption resonance imaging, and overall bulk isotope assay with better sensitivity for minority isotopes from neutron absorption resonance spectroscopy without spatial resolution. Furthermore, after characterization at ambient condition, heating of irradiated or spent fuel will allow to characterize differences of e.g. lattice thermal expansion or phase transition temperature and kinetics compared to fresh fuel as well as enable the study of disappearance of irradiation defects. This data enables benchmarking of predictions of properties of irradiated fuels for which otherwise experimental data is sparse. The effort described here strives to characterize a section cut from a high-burnup fuel. Volumes smaller than entire fuel pellets or rodlets as proposed here, e.g. sections cut from a fuel pellet, to pave the way to characterize entire pellets or rodlets in the future.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The fall, recovery, classification, and initial characterization of the Hamburg, Michigan H4 chondrite

Abstract The Hamburg meteorite fell on January 16, 2018, near Hamburg, Michigan, after a fireball event widely observed in the U.S. Midwest and in Ontario, Canada. Several fragments fell onto frozen surfaces of lakes and, thanks to weather radar data, were recovered days after the fall. The studied rock fragments show no or little signs of terrestrial weathering. Here, we present the initial results from an international consortium study to describe the fall, characterize the meteorite, and probe the collision history of Hamburg. About 1 kg of recovered meteorites was initially reported. Petrology, mineral chemistry, trace element and organic chemistry, and O and Cr isotopic compositions are characteristic of H4 chondrites. Cosmic ray exposure ages based on cosmogenic 3 He, 21 Ne, and 38 Ar are ~12 Ma, and roughly agree with each other. Noble gas data as well as the cosmogenic 10 Be concentration point to a small 40–60 cm diameter meteoroid. An 40 Ar‐ 39 Ar age of 4532 ± 24 Ma indicates no major impact event occurring later in its evolutionary history, consistent with data of other H4 chondrites. Microanalyses of phosphates with LA‐ICPMS give an average Pb‐Pb age of 4549 ± 36 Ma. This is in good agreement with the average SIMS Pb‐Pb phosphate age of 4535.3 ± 9.5 Ma and U‐Pb Concordia age of 4535 ± 10 Ma. The weighted average age of 4541.6 ± 9.5 Ma reflects the metamorphic phosphate crystallization age after parent body formation in the early solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

Investigation of the diffuse ultraviolet background using satellite data: Dynamics explorer guest investigator program

The imaging instrumentation for the Dynamics Explorer Mission was designed primarily to obtain global auroral images. The instrument, however, was also used successfully to study marine bioluminescence, the geocorona, and the global distribution of atmospheric ozone. The imager has considerable potential for the study of astronomical sources of ultraviolet radiation as well. The data produced by the imager is used to study the brightness and isotrophy of the diffuse ultraviolet background.

Fix, J. D.↗

Risk Characterization Research for Artemis II: Human Factors and Behavioral Performance

BACKGROUND Artemis II will be the first time NASA astronauts go beyond low-Earth orbit (LEO) since the Apollo era, and the first astronauts heading into space in the Orion vehicle. As such, it provides a critical opportunity to refine our understanding of the likelihood and consequences associated with the Behavioral Medicine (BMed), Team, Human System Integration Architecture (HSIA), and Sleep Risks, and prepare for future Moon and Mars missions. However, Artemis II research efforts are uniquely shaped by in-mission data collection constraints. There is currently no in-mission crew time available to complete measures. In-mission data will need to be collected unobtrusively from available data streams (e.g., audiovisual, existing records such as schedules, and actigraphy). Accordingly, the overarching goal of our research is to utilize Artemis II data to further define the likelihood and consequences of these risks, and to create an unobtrusive research infrastructure that can be expanded to include future Artemis missions. This goal spans four aims across three research phases: (1) identify and operationally define key performances metrics and constructs across the four aforementioned risks, (2) develop an unobtrusive methodology and coding scheme for in-mission data collection, (3) characterize performance decrements due to Bmed, Team, HSIA, and Sleep Risks, and (4) develop a data infrastructure for future Artemis missions. The following details results of Phase I efforts in which we address Aims 1 and 2 to develop an unobtrusive measurement plan and coding scheme to capture key constructs, contributing factors, and performance decrements across each risk area. METHOD As part of Phase I, we conducted an interdisciplinary literature review and consulted with SMEs to identify unobtrusive methodologies that leverage text, audio, and/or video data as well as conceptualize key performance metrics, contributing factors, and BMed, Team, HSIA, and Sleep risk constructs related to performance decrements. The Phase I effort resulted in a finalized pre- and post-mission protocol for Artemis II, along with a measurement and coding scheme for in-mission Artemis II data. Phase II will involve data collection from the upcoming Artemis II mission. Phase III will include data processing, coding, depiction, analysis, and report writing of the Artemis II data. RESULTS & DISCUSSION To date, we have completed Phase I efforts. Specifically, we identified BMed, Team, HSIA, and Sleep risk constructs related to performance metrics, summarized how these constructs can be measured using audiovisual data collected during the mission, and worked with NASA’s HFBP Element to finalize a data collection protocol that leverages audiovisual input from the Orion spacecraft system. Our protocol includes novel unobtrusive methodologies that adhere to in-mission data streams and subsequent constraints (e.g., limited storage space on GoPro cameras, ambient noise impeding audio files) to best capture in-mission phenomena across each risk area. We will present our results from Phase I efforts, namely best practices for unobtrusive measurement as identified through literature reviews and SME consultation as well as codebook excerpts for use in Artemis II. We will include a description of planned work as we prepare for Phase II and Phase III of this research plan and the Artemis II mission itself. SUMMARY We describe progress on our Human Factors and Behavioral Performance Research for Artemis II study.

behavioral health↗

What the Long-Term Sunspot Record Tells Us About Space Climate

Direct observations of sunspots span the nearly 400 years since the time of Galileo. Dedicated observing programs at several observatories over the last 150 years have provided detailed information not only on the number of sunspots but on their sizes and positions as well. The data acquired by those original observers, and by those who have more recently brought those observations to light, provide important clues about the nature of the solar cycle and its contribution to space climate. The period of the cycle, the equator-ward drift of the active latitudes, the asymmetry between the rise to maximum and the fill to minimum, shifting asymmetries between northern and southern hemisphere activity, the tilt of active regions, and the increasing amplitude of the cycles since the Maunder Minimum are all well established. Other, less well established characteristics such as multi-cycle and short-term periodicities, often depend upon the method of data analysis. The strong correlation between sunspot statistics and other measures of solar activity, coupled with the length of the sunspot record, make these observations extremely valuable for characterizing and understanding space climate.

Hathaway, D. H.↗

Leveraging Environmental Monitoring Results from Department of Energy Sites for Research on the Food-Energy-Water Nexus

The Annual Site Environmental Report (ASER) from a U.S. Department of Energy (DOE) Site summarizes environmental data; environmental management performance; compliance with applicable DOE, federal, state, and local regulations; and restoration and surveillance monitoring programs. The Savannah River Site (SRS) produces ASERs that include results of monitoring mercury levels in fish samples obtained in the vicinity of SRS. Mercury is a toxic trace metal and the methylated organic form is a neurotoxin that bioaccumulates in the food web, endangering humans and other organisms. In United States, power plants are the largest source of mercury emissions. Research Objective: To determine the patterns of mercury levels in fish samples reported in the SRS environmental monitoring reports. We developed box plot visualizations to make sense of the data as well as identify fish species, dates and location with outlier mercury content. The integration and visual representation of multi-year datasets can support decision making processes on environmental compliance and environmental sustainability conducted at U.S. DOE Sites. We are constructing datasets from textual, image and multivariable data sources in the multi-year ASERs of the U.S. DOE Savannah River Site (SRS https://www.srs.gov/general/pubs/ERsum/index.html). The Fish Surveillance for mercury presents a case study for the intersection of food, energy and water systems. The dataset of 864 records (2008 and 2009) of mercury levels includes water location of fish, fish species, collection date and mercury content of fish sample. The patterns of mercury levels in the fish species as well as locations provide knowledge for further investigations. A research area for future studies is the composition of microbial communities in fish guts of varying levels of mercury.

54 ENVIRONMENTAL SCIENCES↗

A Simple Data-Centric Methodology for Producible Geothermal Well Determinations: Preprint

The Bureau of Land Management (BLM) has traditionally lacked a standardized methodology for determining if a newly drilled geothermal well is "producible," a designation essential for deciding whether a lease should be "held by production." This is a straightforward problem to solve in oil and gas: Demonstrate that a well is economically viable, meaning it produces sufficient oil or gas to exceed direct operating costs and lease-related expenses, such as rentals or minimum royalties. In geothermal, the problem is more complex: Geothermal wells are tightly coupled with the downstream infrastructure - specifically, the power plant, which is often not designed until well after a lease is deemed as "held by production." Although this designation is critical for advancing geothermal power plant development on BLM-managed lands, current geothermal well assessments often rely on ad hoc approaches that can be complex, operator-biased, and heavy in assumptions related to economic viability. To address this, we have developed two complementary methodologies: a minimum power requirement-based approach and a productivity index (PI)-based approach. These methods leverage key flow test data - pressure, temperature, flow rate, and specific enthalpy - to provide reliable and standardized producible well determinations. The minimum power requirement-based approach evaluates wells against specific power output thresholds informed by reservoir experts and the associated temperature requirements. The PI-based approach assesses well productivity using widely accepted reservoir engineering metrics, proposing a threshold of 2.5 kg/s/bar. Both methods are data-driven and grounded in empirical production data from operational geothermal wells, avoiding uncertain economic assumptions while maintaining decision-making accuracy. Wells falling below key performance thresholds (i.e., PI, specific power) are deemed non-producible. These methodologies aim to streamline BLM's decision-making process, reduce nontechnical barriers to geothermal energy adoption, and enable regulatory expansion into states lacking geothermal expertise. Preliminary results indicate clear trends and thresholds in production data that provide actionable insights for evaluating well producibility. Validation using well completion report (WCR) data is ongoing, with promising results demonstrating the potential for these standardized methodologies to impact geothermal development significantly.

15 GEOTHERMAL ENERGY↗

Earth-Independent Medical Operations (EIMO) Concept of Operations

In contrast to the current crew health paradigm for low-Earth orbit and Lunar missions, which depends on real-time communication with Mission Control, deep-space exploration missions will require a significant shift in medical operations. This shift is driven by the constraints of operating at a considerable distance from Earth, such as resource limitations—lack of resupply, restricted mass, power, volume, and data—as well as communication delays and the inability to evacuate back to Earth during emergencies. To move toward a more self-reliant medical model, a strategy is needed to gradually increase space-based crew autonomy and reduce risks to mission success in the challenging environment of deep space. This transformative change, known as "Earth-Independent Medical Operations" (EIMO), explores the gradual transfer of medical care and decision-making from Earth-based support to space-based systems. The goal of this transition is to enhance astronaut health and performance while minimizing mission risks. EIMO requires the development of a medical system that integrates seamlessly with mission planning, vehicle and spacesuit design, and data architecture. This integration is crucial for building a robust medical infrastructure that not only safeguards astronaut well-being but also ensures overall mission success. The Human Research Program (HRP) Exploration Medical Capability (ExMC) Element has revised the EIMO model-based Concept of Operations (ConOps) which outlines an initial vision for EIMO. The ConOps, which is built on the stakeholders’ need, system goals, and objectives (NGOs), presents an array of in-mission scenarios that span a wide range of medical conditions demonstrating the system’s capabilities from basic to complex events. Developed by a multidisciplinary team of systems engineers, scientists, and clinicians within ExMC, the ConOps revision includes two new scenarios(Barotrauma and Self-Medical Management and Behavioral Health and Chronic Medical Care), and implementation of findings from EIMO technical interchange meetings that focused on data and training. The envisioned EIMO Medical System (MS) operates as a system of systems, gathering data from various sources such as reference databases, real-time wearable sensors, point-of-care diagnostics, and environmental controls. The MS also incorporates advanced training tools to support autonomous medical care, assisting the Crew Medical Officer (CMO) during medical events where Ground Support is either unavailable or communication-delayed beyond practicality. Furthermore, MS functions and capabilities were decomposed from the scenarios to establish foundational requirements for EIMO and traced to the NASA Spaceflight Human-System Standard(NASA-STD-3001, Volumes 1 and 2). These traces were performed to gain insights on the alignment of EIMO requirements with the NASA standard. This work serves as an initial recommendation to increase crew autonomy gradually and safely for Mars missions and future deep-space exploration.

medical system↗

Models for Single–Site Heterogeneous Catalysts on Carbon: MoO 2 Epoxidation Catalyst Anchored to a Fullerene

Single-site molybdenum dioxo catalysts, fullerenol/MoO 2 , are prepared via grafting precursor (DME)MoO 2 Cl 2 onto a highly polyhydroxylated fullerene (ful) and an isomerically-pure and well-defined fullerene (ful*). These catalyst structures are characterized by ICP-OES, XPS, XANES, EXAFS, DRIFT, Raman, and NMR spectroscopy, and DFT. Mo 3d 5/2 XPS and Mo K-edge XANES assign the oxidation state as Mo(VI). Mo EXAFS data fitting reveals two Mo=O double and two Mo–O single bonds at distances of 1.7 and 1.9 Å, respectively, while an Mo=O stretchingl mode is observed at ~950 cm –1 by DRIFT and Raman spectroscopy. These data align well with DFT computational results, supporting the proposed catalyst structure as Fullerene(-μ-O-) 2 M(=O) 2 . Additionally, DFT provides insight into the energetically favorable grafting sites for an isomerically pure fullerenol. The scope of fullerenol/MoO 2 mediated alkene epoxidation includes abiotic alkenes, natural occurring terpenes, and conjugated olefins. For cyclooctene the rate law is first-order in [Mo], near first order in [olefin] and zero-order in [t-butyl hydroperoxide]. A plausible reaction mechanism involves peroxide addition first and then cyclooctene addition directly across the peroxo bond forming the epoxide product, consistent with DFT computation. Overall, fullerenol/MoO 2 shows promise as a sustainable and structurally well-defined system with versatile catalytic activity and good epoxidation recyclability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Extension of Complex Refractive Index Measurements to the Near-Infrared for Liquids: Methodology and Uncertainty Analysis

Optical identification of liquid droplets, aerosols, or thin films is important for many applications. While reference spectra are sometimes available for such measurements, they are not always applicable to the observed spectrum or the given sample morphology. Reference spectra for many forms can be modeled, however, if the n/k vectors (real and imaginary refractive indices) are available. In previous work we have reported protocols to determine the n/k vectors for dozens of liquids, primarily in the mid-infrared (MIR) spectral range from 7500 to 400 cm –1 . In this work we extend the spectral range into the near-infrared (NIR) region, demonstrating a method to measure and merge the data sets to create composite n/k data ranging from 10 000 to 400 cm –1 (1.0 to 25 µm) with absorbance fidelity spanning over four orders of magnitude, and vastly improved signal-to-noise in the NIR. The precision of the composite data is evaluated for three different liquids, focusing primarily on the steps for converting the raw absorbance spectra to k values. The variability in both MIR and NIR data as well as in the final n/k vectors is also investigated for several liquids. For typical liquids, the overall variability (reported as 2σ) in the final n and k-vectors is determined to be ∼0.4% and 3%, respectively. Finally, the derived n/k data are used to calculate absorbance spectra for aerosol droplets, showing marginal variability due to the typical measurement errors in the final n/k vectors.

47 OTHER INSTRUMENTATION↗