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At least 235 records · Page 13

SU-F-T-568: QA of a Multi-Target Multi-Dose VMAT SRS

Purpose: To, experimentally, corroborated the prescribed doses utilizing dosimeters (e.g. films and TLDs) that can provide high spatial resolution, allow dose measurement of multiple targets at once, and provide accurate dosimetric results. Methods: A single-isocenter 6FFF SRS VMAT plan consisting of one 358° arc at 0° couch angle and four 179° arcs at 30°, 60°, 330° and 300° couch angles respectively, was generated in ECLIPSE v.11 using a Rando-Alderson anthropomorphic head phantom CT study. This plan was a reproduction of a clinical plan generated for a stage-IV melanoma patient diagnosed with 19 intracranial lesions. The phantom was loaded with axially mounted (between phantom slabs) Gafchromic EBT3 film and TLDs strategically positioned within various target volumes. Film and TLDS were calibrated according to established protocols. Target prescription doses were 16 Gy (3cc≤, 3 lesions), 18 Gy (∼1–3cc, 10 lesions) and 20 Gy (≤1cc, 6 lesions). Phantom setup was verified through CBCT imaging prior to irradiation. Gafchromic films were scanned in transmission mode and TLDs were read, respectively, ∼24 hrs after irradiation. Results: Dose calibrated Gafchromic film data were compared to the ECLIPSE calculated data using a 3% / 3mm gamma function analysis. Results for the gamma values were 96–99% in agreement with the calculated data and with 84–90% of the film pixels within the 3% dose difference. TLD data showed a dose difference of 0.4–8% while the film data for those same locations yielded a difference of 0.4–4%. It was observed that the highest dose discrepancies correlated with the location of the small volume targets. Conclusion: Overall this study corroborated that a VMAT SRS treatment, employing various treatment table rotations and arcs, to multiple intracranial lesions with multiple dose prescriptions can be delivered accurately with the existing radiotherapy technology.

60 APPLIED LIFE SCIENCES↗

Morin-like spin canting in the magnetic CaFe{sub 5}O{sub 7} ferrite: A combined neutron and Mössbauer study

Magnetic structure of CaFe{sub 5}O{sub 7} ferrite has been studied jointly from neutron powder diffraction data and spectroscopic Mössbauer measurements in the thermal range from 5 to 500 K. This coupled work highlights three distinct magnetic domains around two specific temperatures: T{sub M}=125 K and T{sub N}=360 K. The latter corroborates the structural monoclinic-orthorhombic transition previously reported by transmission electron microscopy techniques and X-ray thermodiffractometry. Complementary heat capacity measurements have confirmed this first order transition with a sharp peak at 360 K. Interestingly, this large study has revealed a second magnetic transition associated to a spin rotation at 125 K similar to this one reported by Morin in α-Fe{sub 2}O{sub 3} hematite at T{sub M}=260 K. - Graphical abstract: Magnetic structure of CaFe{sub 5}O{sub 7} ferrite has been studied jointly from neutron powder diffraction data and spectroscopic Mössbauer measurements in the thermal range from 5 to 500 K. This coupled work highlights three distinct magnetic domains around two specific temperatures: T{sub M}=125 K and T{sub N}=360 K. Interestingly, this large study has revealed a magnetic transition associated to a spin rotation at 125 K similar to this one reported by Morin in α-Fe{sub 2}O{sub 3} hematite at T{sub M}=260 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Small Scale Field Test Demonstrating CO 2 Sequestration In Arbuckle Saline Aquifer And By CO 2 -Eor At Wellington Field, Sumner County, Kansas

The objectives of this project are to understand the processes that occur when a maximum of 70,000 metric tonnes of CO 2 are injected into two different formations to evaluate the response in different lithofacies and depositional environments. The evaluation will be accomplished through the use of both in situ and indirect MVA (monitoring, verification, and accounting) technologies. The project will optimize for carbon storage accounting for 99% of the CO 2 using lab and field testing and comprehensive characterization and modeling techniques. Site characterization and CO 2 injection should demonstrate state-of-the-art MVA tools and techniques to monitor and visualize the injected CO 2 plume and to refine geomodels developed using nearly continuous core, exhaustive wireline logs, and well tests and a multi-component 3-D seismic survey. Reservoir simulation studies will map the injected CO 2 plume and estimate tonnage of CO 2 stored in solution, as residual gas, and by mineralization and integrate MVA results and reservoir models shall be used to evaluate CO 2 leakage. A rapid-response mitigation plan was developed to minimize CO 2 leakage and provide a comprehensive risk management strategy. The CO 2 was intended to be supplied from a reliable facility and have an adequate delivery and quality of CO 2 . However, several unforeseen circumstances complicated this plan: (1) the initially negotiated CO 2 supply facility went offline and contracts associated with CO 2 supply had to be renegotiated, (2) a UIC Class VI permit proved to be difficult to obtain due to the experimental nature of the project. Both subjects are detailed in separate deliverables attached to this report. The CO 2 enhanced oil recovery (EOR) and geologic storage in Mississippian carbonate reservoir was sucessully deployed. Approximately 20,000 metric tons of CO 2 was injected in the upper part of the Mississippian reservoir to verify CO 2 EOR viability in carbonate reservoirs and evaluate a potential of transitioning to geologic CO 2 storage through EOR. A total of 1,101 truckloads, 19,803 metric tons—an average of 120 tonnes per day—were delivered over the course of injection that lasted from January 9 to June 21, 2016. After cessation of CO 2 injection, the KGS 2-32 well was converted to water injector and continues to operate. CO 2 EOR progression in the field was monitored weekly with fluid level, temperature, and production recording and formation fluid composition sampling. It is important to note that normally, CO 2 EOR pilots are less efficient than commercial operations due to lack of directional and precise well control, lack of surface facilities for CO 2 recycling, and other factors. As a result of this pilot CO 2 injection, the observed incremental average oil production increase was ~68% with only ~18% of injected CO 2 produced back. Decline curve analysis forecasts of additional cumulative oil produced were 32.44M STB to the end of 2027. Wellington Mississippian pilot efficiency by the end of forecast calculations is 11 MCF per barrel of produced oil. Using 32M STB oil production and $1,964,063 cost of CO 2 , CO 2 EOR cost per barrel of oil production is ~$60. Simple but robust monitoring technologies proved to be very efficient in detecting and locating CO 2 . High CO 2 reservoir retentions with low yields within an actively producing field could help to estimate real-world risks of CO 2 geological storage for future projects. The Wellington Field CO 2 EOR was executed in a controlled environment with high efficiency. This case study proves that CO 2 EOR could be successfully applied in Kansas carbonate reservoirs if CO 2 sources and associated infrastructure are available. Recent developments in unconventional resources development in Mid-Continent USA and associated large volume disposal of backflow water and the resulting seismic activity have brought more focus and attention to the Arbuckle Group in southern Kansas. Despite the commercial interest, limited essential information about reservoir properties and structural elements has impeded the management and regulation of disposal, an issue brought to the forefront by recent seismicity in and near areas of large volumes and rates of brine disposal. The Kansas Geological Survey (KGS) collected, compiled, and analyzed available data, including well logs, core data, step rate tests, drill stem tests, 2-D and 3-D seismic data, water level measurements, and others types of data. Several exploratory wells were drilled and core was collected and modern suites of logs were analyzed. Reservoir properties were populated into several site-specific geological models. The geological models illustrate the highly heterogeneous nature of the Arbuckle Group. Vertical and horizontal variability results in several distinct hydro-stratigraphic units that are the result of both depositional and diagenetic processes. During the course of this project, it has been demonstrated that advanced seismic interpretation methods can be used successfully for characterization of the Mississippian reservoir and Arbuckle saline aquifer. Analysis of post-stack 3-D seismic data at the Mississippian reservoir showed the response of a gradational velocity transition. Pre-stack gather analysis showed that porosity zones of the Mississippian and Arbuckle reservoirs exhibit characteristic amplitude versus offset (AVO) response. Simultaneous AVO inversion estimated P- and S-impedances. The 3-D survey gather azimuthal anisotropy analysis (AVAZ) provided information about the fault and fracture network and showed good agreement to the regional stress field and well data. Mississippian reservoir porosity and fracture predictions agreed well with the observed mobility of injected CO 2 in KGS well 2-32. Fluid substitution modeling predicted acoustic impedance reduction in the Mississippian carbonate reservoir introduced by the presence of CO 2 . Seismicity in the United States midcontinent has increased by orders of magnitude over the past decade. Spatiotemporal correlations of seismicity to wastewater injection operations have suggested that injection-related pore fluid pressure increases are inducing the earthquakes. In this investigation, we examine earthquake occurrence in southern Kansas and northern Oklahoma and its relation to the change in pore pressure. The main source of data comes from the Wellington Array in the Wellington oil field, in Sumner County, Kansas, which has monitored for earthquakes in central Sumner County, Kansas, since early 2015. The seismometer array was established to monitor CO 2 injection operations at Wellington Field. Although no seismicity was detected in association with the spring 2016 Mississippian CO 2 injection, the array has recorded more than 2,500 earthquakes in the region and is providing valuable understanding to induced seismicity. A catalog of earthquakes was built from this data and was analyzed for spatial and temporal changes, stress information, and anisotropy information. The region of seismic concern has been shown to be expanding through use of the Wellington earthquake catalog, which has revealed a northward progression of earthquake activity reaching the metropolitan area of Wichita. The stress orientation was also calculated from this earthquake catalog through focal mechanism inversion. The calculated stress orientation was confirmed through comparison to other stress measurements from well data and previous earthquake studies in the region. With this knowledge of the stress orientation, the anisotropy in the basement could be understood. This allowed for the anisotropy measurements to be correlated to pore pressure increases. The increase in pore pressure was monitored through time-lapse shear-wave anisotropy analysis. Since the onset of the observation period in 2010, the orientation of the fast shear wave has rotated 90°, indicating a change associated with critical pore pressure build up. The time delay between fast and slow shear wave arrivals has increased, indicating a corresponding increase in anisotropy induced by pore pressure rise. In-situ near-basement fluid pressure measurements corroborate the continuous pore pressure increase revealed by the shear-wave anisotropy analysis over the earthquake monitoring period. This research is the first to identify a change in pore fluid pressure in the basement using seismological data and it was recently published in the AAAS journal Science Advances (Nolte et al., 2017). The shear-wave splitting analysis is a novel application of the technique, which can be used in other regions to identify an increase in pore pressure. This increasing pore fluid pressure has become more regionally extensive as earthquakes are occurring in southern Kansas, where they previously were absent. These monitoring techniques and analyses provide new insight into mitigating induced seismicity’s impact on society.

02 PETROLEUM↗

Solvation Environment and Interface Dynamics of Li 2 B 12 H 12 and Li 2 B 12 F 12 Electrolytes Uncovered by Theory and Operando Optical and FTIR Spectroelectrochemistry

In this work, we evaluated two closo-borate salts (Li 2 B 12 H 12 and Li 2 B 12 F 12 ) in propylene carbonate from theoretical and experimental perspectives to understand how the coordination environment influences their spectroscopic and electrochemical properties. The coordination environments of the closo-borate salts were modeled via density functional theory (DFT) and molecular dynamics (MD). Vibrational spectra calculated from the predicted coordination environments are in agreement with experimentally measured steady-state FTIR data. This theoretical investigation also suggested that Li 2 B 12 F 12 would possess a higher ionic conductivity than Li 2 B 12 H 12 , which was corroborated experimentally. Additionally, an electrochemical cell was designed and fabricated that enabled operando optical and FTIR spectroelectrochemical (OP-IR-SEC) measurements. This allowed for the simultaneous measurement of the relative changes of species at a lithium electrode-liquid electrolyte interface and the visualization of lithium plating at the electrode surface. This technique could provide new chemical insights and potentially link optical changes at the electrode–electrolyte interface to specific chemical species in similar electrochemical systems. The Li 2 B 12 F 12 electrolyte was found to have a higher thermal stability, which may find utility in applications for batteries that are subject to high-temperature conditions.

36 MATERIALS SCIENCE↗

Molecular Level Differences in Ionic Solvation and Transport Behavior in Ethylene Oxide-Based Homopolymer and Block Copolymer Electrolytes

Block copolymer electrolytes (BCE) such as polystyrene-block-poly(ethylene oxide) (SEO) blended with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and composed of mechanically robust insulating and rubbery conducting nanodomains are promising solid-state electrolytes for Li batteries. Here, we compare ionic solvation, association, distribution, and conductivity in SEO-LiTFSI BCEs and their homopolymer PEO-LiTFSI analogs toward a fundamental understanding of the maximum in conductivity and transport mechanisms as a function of salt concentration. Ionic conductivity measurements reveal that SEO-LiTFSI and PEO-LiTFSI exhibit similar behaviors up to a Li/EO ratio of 1/12, where roughly half of the available solvation sites in the system are filled, and conductivity is maximized. As the Li/EO ratios increase to 1/5 the conductivity, of the PEO-LiTFSI drops nearly 3-fold, while the conductivity of SEO-LiTFSI remains constant. FTIR spectroscopy reveals that additional Li cations in the homopolymer electrolyte are complexed by additional EO units when the Li/EO ratio exceeds 1/12, while in the BCE, the proportion of complexed and uncomplexed EO units remains constant; Raman spectroscopy data at the same concentrations show that Li cations in the SEO-LiTFSI samples tend to coordinate more to their counteranions. Atomistic-scale molecular dynamics simulations corroborate these results and further show that associated ions tend to segregate to the SEO-LiTFSI domain interfaces. The opportunity for "excess" salt to be sequestered at BCE interfaces results in the retention of an optimum ratio of uncompleted and complexed PEO solvation sites in the middle of the conductive nanodomains of the BCE and maximized conductivity over a broad range of salt concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation study of chemo-mechanical impacts of CO 2 injection in morrow b sandstone reservoir

Here, this study investigates the impacts of geomechanical and geochemical changes on carbon storage in a partially depleted oil reservoir, using results from four different coupled simulation models. Models were used to examine the relative importance of storage mechanisms, and how changing reservoir parameters might affect these mechanisms through time. The study uses data from a Morrowan sandstone reservoir in the Farnsworth Unit (FWU), Ochiltree County, Texas which is currently undergoing CO 2 enhanced oil recovery (EOR). Partially depleted oil reservoirs such as the FWU offer attractive carbon utilization and/or storage targets because of existing infrastructure and economic benefits from incremental oil recovery as well as tax credits. However, prediction of storage capacity or long-term fluid migration in these fields can be difficult because of the wide variation in formation fluids and operational histories that may have undergone. CO 2 injection can cause complex geomechanical and geochemical responses in a reservoir as a result of interplay between dynamic changes in pore pressure, reservoir temperature, fluid composition, and interactions between formation fluids, CO 2 , and reservoir rock. Thus, multiple coupled numerical simulation models must be developed and used to more precisely understand what CO 2 storage mechanisms are most significant, as well as the long-term fate of the stored CO 2 . Our study used results from hydrodynamic, coupled hydro-geomechanical, coupled hydro-geochemical, and coupled hydro-geomechanical-geochemical models to examine how changes in geomechanical and geochemical properties can impact the injectivity or storage capacity of CO 2 . Models simulated historical field operations and then forward-modeled a water-alternate-gas (WAG) operation for 20 years, followed by a 1000-year post-injection monitoring. The work demonstrates that in this specific reservoir, geomechanical impacts appear to be more significant than any geochemical processes, which showed minimal impact on reservoir properties. Furthermore, these simulation scenarios corroborated other studies showing more than 90% of CO 2 injected are being stored and will remain stored in the reservoir. The study was able to draw on a rich set of data from this currently operational project for the work. Because the Morrow is a widespread oil-bearing reservoir in the midcontinent of the United States and is fairly typical of many sandstone reservoirs elsewhere, the study has significance beyond the boundaries of our field area.

58 GEOSCIENCES↗

X-ray photoelectron spectroscopy analysis for the chemical impact of solvent addition rate on electromagnetic shielding effectiveness of HCl-doped polyaniline nanopowders

An in-depth analysis of the chemical functionality in HCl-doped polyaniline (PANI) nanopowders is discussed through interpretations of x-ray photoelectron spectra. The distinctions between three PANI sample types, produced under varied synthesis conditions, are compared on the basis correlations between newly collected electron spectra for chemical analysis (or also x-ray photoelectron spectroscopy) and electromagnetic (EM) shielding effectiveness (SE) within two frequency bands (100–1500 MHz and ∼2–14 GHz). The findings are discussed with reference to previous data analysis of electrical conductivities and Raman and UV-vis spectra analyzed from replicates of the same PANI nanopowders, where only the 8–12 GHz range for SE was tested. They further corroborate previous results for limited-solvent conditions that enhance EM shielding. The three nanopowder types show distinctive differences in polaron, bipolaron, and polar lattice contributions. The collective findings describe the chemical connections between controlling and, most importantly, limiting the available solvent for polymerization with simultaneously doping and how it is that the newly developed solvent-limited approach for HCl-PANI nanopowders provides better shielding than traditionally solvent-rich methods by having more extended and perhaps even faster polaron delocalization than other PANI-based products. The maximum oxidation (50%) and doping (49%) levels obtained in the solvent-free nanopowders also produced the highest SE values of 37.3 ± 3.7 dB (MHz band) and 68.6 ± 4.6 dB (GHz band)

36 MATERIALS SCIENCE↗

Correlating Local Compositions and Structures with the Macroscopic Optical Properties of Ce 3+ -Doped CaSc 2 O 4 , an Efficient Green-Emitting Phosphor

Calcium scandate (CaSc 2 O 4 ) substituted with small amounts (<1%) of Ce 3+ is a recently discovered bright-green-emitting phosphor with favorable light absorption and emission properties and robust temperature stability that make it well-suited for solid-state white-lighting applications. Combined analyses of scattering, solid-state nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), and photoluminescence measurements establish the compositional and structural origins of the macroscopic optical properties of this phosphor material. Simultaneous refinements of synchrotron X-ray and neutron diffraction data of Ce 3+ -doped CaSc 2 O 4 enable the average crystal structure to be determined, which is shown to correspond to an exceedingly rigid host structure, as corroborated by density functional theory (DFT) calculations. Such structural rigidity leads to high quantum efficiency, which is optimized by the substitution of as little as 0.5 mol % of Ce 3+ for Ca 2+ ions, with higher extents of Ce 3+ substitution leading to decreased photoluminescent quantum yields. Solid-state 43 Ca and 45 Sc magic-angle spinning (MAS) NMR spectra are sensitive to the effects of the paramagnetic Ce 3+ dopant ions on nearby atoms in the host structure and yield evidence for local structural distortions. EPR measurements provide direct insights on structures of the Ce 3+ ions, as a function of Ce 3+ substitution. The combined scattering and spectroscopic analyses yield detailed new understanding of the local and long-range structures of Ce 3+ -doped CaSc 2 O 4 , which account for the sensitive composition-dependent optical properties of this important phosphor material.

36 MATERIALS SCIENCE↗

Determination of Grain Boundary Charging in Cu(In,Ga)Se2 Thin Films: Preprint

Surface potential mapping of Cu(In,Ga)Se2 (CIGS) thin films using scanning Kelvin probe force microscopy (SKPFM) aims to understand the minority-carrier recombination at the grain boundaries (GBs) of this polycrystalline material by examining GB charging, which has resulted in a number of publications. However, the reported results are highly inconsistent. In this paper, we report on thepotential mapping by measuring wide-bandgap or high-Ga-content films and by using a complementary atomic force microscopy-based electrical technique of scanning capacitance microscopy (SCM). The results demonstrate consistent, positively charged GBs on our high-quality films with minimal surface defects/charges. The potential image taken on a low-quality film with a 1.2-eV bandgap showssignificantly degraded potential contrast on the GBs and degraded potential uniformity on grain surfaces, resulting from the surface defects/charges of the low-quality film. In contrast, the potential image on an improved high-quality film with the same wide bandgap shows significantly improved GB potential contrast and surface potential uniformity, indicating that the effect of surface defectsis critical when examining GB charging using surface potential data. In addition, we discuss the effect of the SKPFM setup on the validity of potential measurement, to exclude possible artifacts due to improper SKPFM setups. The SKPFM results were corroborated by using SCM measurements on the films with a CdS buffer layer. The SCM image shows clear GB contrast, indicating different electricalimpedance on the GB from the grain surface. Further, we found that the GB contrast disappeared when the CdS window layer was deposited after the CIGS film was exposed extensively to ambient, which was caused by the creation of CIGS surface defects by the ambient exposure.

14 SOLAR ENERGY↗

Reaction mechanism of the selective reduction of CO 2 to CO by a tetraaza [Co II N 4 H] 2+ complex in the presence of protons

The tetraaza [Co II N 4 H] 2+ complex ( 1 ) is remarkable for its ability to selectively reduce CO 2 to CO with 45% Faradaic efficiency and a CO to H 2 ratio of 3 : 2. We employ density functional theory (DFT) to determine the reasons behind the unusual catalytic properties of 1 and the most likely mechanism for CO 2 reduction. The selectivity for CO 2 over proton reduction is explained by analyzing the catalyst's affinity for the possible ligands present under typical reaction conditions: acetonitrile, water, CO 2 , and bicarbonate. After reduction of the catalyst by two electrons, formation of [Co I N 4 H] + –-CO 2 - is strongly favored. Based on thermodynamic and kinetic data, we establish that the only likely route for producing CO from here consists of a protonation step to yield [Co I N 4 H] + –CO 2 H, followed by reaction with CO 2 to form [Co II N 4 H] 2+ –CO and bicarbonate. This conclusion corroborates the idea of a direct role of CO 2 as a Lewis acid to assist in C–O bond dissociation, a conjecture put forward by other authors to explain recent experimental observations. The pathway to formic acid is predicted to be forbidden by high activation barriers, in accordance with the products that are known to be generated by 1 . Calculated physical observables such as standard reduction potentials and the turnover frequency for our proposed catalytic cycle are in agreement with available experimental data reported in the literature. The mechanism also makes a prediction that may be experimentally verified: that the rate of CO formation should increase linearly with the partial pressure of CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lipidomics reveals dramatic lipid compositional changes in the maturing postnatal lung

Lung immaturity is a major cause of morbidity and mortality in premature infants. Understanding the molecular mechanisms driving normal lung development could provide insights on how to ameliorate disrupted development. While transcriptomic and proteomic analyses of normal lung development have been previously reported, characterization of changes in the lipidome is lacking. Lipids play significant roles in the lung, such as dipalmitoylcholine in pulmonary surfactant; however, many of the roles of specific lipid species in normal lung development, as well as in disease states, are not well defined. In this study, we used liquid chromatography-mass spectrometry (LC-MS/MS) to investigate the murine lipidome during normal postnatal lung development. Lipidomics analysis of lungs from post-natal day 7, day 14 and 6-8 week mice (adult) identified 928 unique lipids across 21 lipid subclasses, with dramatic alterations in the lipidome across developmental stages. Our data confirmed previously recognized aspects of post-natal lung development and revealed several insights, including in sphingolipid-mediated apoptosis, inflammation and energy storage/usage. Complementary proteomics, metabolomics and chemical imaging corroborated these observations. Finally, this multi-omic view provides a unique resource and deeper insight into normal pulmonary development.

59 BASIC BIOLOGICAL SCIENCES↗

Elongational viscosity of photo-oxidated LDPE

Sheets of low-density polyethylene (LDPE) were photo-oxidatively treated at room temperature, and subsequently characterized rheologically in the melt state by shear and uniaxial extensional experiments. For photo-oxidation, a xenon lamp was used to irradiate the samples for times between 1 day and 6 weeks. Linear-viscoelastic characterization was performed in a temperature range of 130 to 220°C to obtain the master curve at 170°C, the reference temperature at which the elongational viscosities were measured. Linear viscoelasticity is increasingly affected by increasing photo-oxidation due to crosslinking of LDPE, as corroborated by an increasing gel fraction as determined by a solvent extraction method. The elongational measurements reveal a strong enhancement of strain hardening until a saturation level is achieved. The elongational data are analyzed in the frame work of two constitutive equations, the rubber-like liquid and the molecular stress function models. Within the experimental window, timedeformation separability is confirmed for all samples, independent of the degree of photo-oxidation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

9Cr steel visualization and predictive modeling

The goals of this work were to develop tools to visualize and characterize materials information, to explore new alloy compositions and/or processing, to better predict tensile strength and other mechanical properties. The 9–12 wt% Cr (9Cr) steel test data were compiled from several sources. About 3000 records with 30 predictor variables represent 82 unique steel alloy compositions, variations of thermo-mechanical processing steps and temperatures (homogenization, normalization and tempering cycles), test conditions and outcomes. Detailed data processing steps such as visualization and exploratory analysis, including univariate and bivariate analysis, different clustering techniques used to segment the data, statistical post-hoc analysis to verify significance of the findings, feature engineering to identify predictors of importance, and predictive modeling with cross-validation were performed. The outcome of analysis at each step was reviewed in the context of the domain knowledge of this class of steel, to see if there were underlying physical mechanisms that explain statistical relationships. Data analytics techniques and their parameters were fine-tuned to facilitate interpretation of the results as aligned with the insights from domain experts. Here, the ensemble predictive modeling using Random Forest regressor and post-hoc means comparison corroborated domain knowledge on the role of Co which is known to increase strength of steel alloys through solid-solution strengthening and to affect diffusion of alloying elements and precipitates. Alloys with Co content of 0.7–8 wt% had significantly higher mean strength than the ones without (while having Cr locked within 10–11 wt% range in either group and keeping other compositional element ratios fixed). End products of the computational techniques exploration are presented as the tools that can be used in iterative workflow of materials development and testing.

36 MATERIALS SCIENCE↗

A decadal precession of atmospheric pressures over the North Pacific

Here, sustained droughts over the Northwestern U.S. can alter water availability to the region’s agricultural, hydroelectric, and ecosystem service sectors. Here we analyze decadal variations in precipitation across this region and reveal their relation to the slow (~10 year) progression of an atmospheric pressure pattern around the North Pacific, which we term the Pacific Decadal Precession (PDP). Observations corroborate that leading patterns of atmospheric pressure variability over the North Pacific evolve in a manner consistent with the PDP and manifest as different phases in its evolution. Further analysis of the data indicates that low-frequency fluctuations of the tropical Pacific Ocean state energize one phase of the PDP and possibly the other through coupling with the polar stratosphere. Evidence that many recent climate variations influencing the North Pacific/North American sector over the last few years are consistent with the current phase of the PDP confirms the need to enhance our predictive understanding of its behavior.

54 ENVIRONMENTAL SCIENCES↗

Hayward Fault Creep From Coda Wave Interferometry

Understanding creep is essential for assessing seismic hazards along the creeping Hayward Fault, which threatens the San Francisco area. Current 1-D monitoring methods, like creepmeters and theodolites, provide limited measurements with low spatial resolution. InSAR offers higher 2-D spatial sampling but lower temporal resolution. We introduce a novel method using coda wave interferometry (CWI) to monitor creep in 2-D with high resolution. By calculating changes in ambient seismic noise travel times, we relate these measurements to creep offsets, bridging the gap between existing methods. Applied to seismic data from 2021 around the Hayward Fault, our CWI-derived offsets aligned with creepmeter measurements, revealing continuous and episodic creep. A 2-D regionalization identified a spatial boundary between these regimes, corroborating previous findings. This approach could enhance seismic monitoring and improve understanding of fault mechanics and earthquake risks.

Luckie, Thomas William [Sandia National Laboratori↗

Oleaginous Yeast Biology Elucidated With Comparative Transcriptomics

ABSTRACT Extremophilic yeasts have favorable metabolic and tolerance traits for biomanufacturing‐ like lipid biosynthesis, flavinogenesis, and halotolerance – yet the connection between these favorable phenotypes and strain genotype is not well understood. To this end, this study compares the phenotypes and gene expression patterns of biotechnologically relevant yeasts Yarrowia lipolytica , Debaryomyces hansenii , and Debaryomyces subglobosus grown under nitrogen starvation, iron starvation, and salt stress. To analyze the large data set across species and conditions, two approaches were used: a “network‐first” approach where a generalized metabolic network serves as a scaffold for mapping genes and a “cluster‐first” approach where unsupervised machine learning co‐expression analysis clusters genes. Both approaches provide insight into strain behavior. The network‐first approach corroborates that Yarrowia upregulates lipid biosynthesis during nitrogen starvation and provides new evidence that riboflavin overproduction in Debaryomyces yeasts is overflow metabolism that is routed to flavin cofactor production under salt stress. The cluster‐first approach does not rely on annotation; therefore, the coexpression analysis can identify known and novel genes involved in stress responses, mainly transcription factors and transporters. Therefore, this work links the genotype to the phenotype of biotechnologically relevant yeasts and demonstrates the utility of complementary computational approaches to gain insight from transcriptomics data across species and conditions.

Weintraub, Sarah J. [Department of Bioinformatics ↗

Investigation of an unusual low-temperature phase transformation in RbBH{sub 4} by neutron diffraction

To investigate the previously reported low-temperature phase transition in rubidium borohydride (RbBH{sub 4}) near 48.5 K, we carried out neutron powder diffraction and vibrational spectroscopy measurements both above and below this temperature on an isotopically-enriched sample of Rb{sup 11}BD{sub 4}. Our diffraction data reflected an average cubic Fm3{sup ¯}m structure with BD{sub 4}{sup −} anion orientational disorder at all temperatures, with no hint of extra Bragg peaks due to long-range orientational order below the transition temperature as reported by others. These structural results and careful analysis of torsional vibrations in RbBD{sub 4} corroborate the results of prior neutron vibrational spectroscopy measurements suggesting that the low-temperature RbBH{sub 4} structure indeed possesses some orientational ordering of the BH{sub 4}{sup −} anions, but of a shorter-ranged nature insensitive to powder diffraction methods. - The neutron powder diffraction pattern of RbBD{sub 4} below the phase transition temperature (shown here in black) is indistinguishable from that collected above the phase transition temperature. The inset depicts the cubic structure that fits the data at both temperatures. - Highlights: • We investigated the nature of the RbBD{sub 4} phase transition using NVS and NPD. • A change in shape of the RbBD{sub 4} torsion mode was observed across the transition. • The RbBD{sub 4} diffraction pattern across this phase transition was unchanged. • The phase transition in RbBD{sub 4} appears to produce only short-range ordering of BD{sub 4}{sup −}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First Full Structural Characterization of Chloro Formamidinium Salts

While the synthesis of chloro formamidinium chloride has been known for over one century, no solid‐state structure of a chlorine‐substituted formamidinium compound has been reported up to now. Herein, we describe syntheses, solid‐state structures, and vibrational properties of four chloro formamidinium compounds, namely [ClC(NH 2 ) 2 ]Cl ( 1 ), [ClC(NH 2 ) 2 ](AuCl 4 ) ( 2 ), [ClC(NH 2 ) 2 ] 2 (PdCl 4 ) ( 3 ), and [ClC(NH 2 ) 2 ] 2 (PtCl 6 ) ( 4 ), as determined by single‐crystal X‐ray diffraction (SCXRD). 1 and 3 crystallize in the monoclinic space group P 2 1 / c , 2 in the orthorhombic space group Pbcn , whereas 4 adopts the triclinic space group P 1 . By using a combination of high‐resolution time‐of‐flight neutron powder diffraction, state‐of‐the‐art DFT calculations as well as IR spectroscopy, the prior SCXRD result was fully confirmed and augmented by determining the hydrogen‐bonded molecular networks. First‐principles electronic‐structure calculations corroborate the ionic nature of these salts by showing very flat, molecular‐like bands next to the Fermi level, in addition to indirect bandgaps. This study underlines the upmost importance of complementing diffraction data by ab initio calculations, as theory‐derived anisotropic displacement parameters served as fixed numerical entries.

Möller, Andreas↗