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838 records · Page 47

Final Report for Project: Impacts of stratification and non-equilibrium winds and waves on hub-height winds

This project used a combination of turbulence-resolving large-eddy simulations, single-column modeling (where turbulence is parameterized), and currently available observations to improve, assess, and develop a parameterization of the impact of non-equilibrium wave states and stratification on the buoy-observed winds to establish reliable wind data at the turbine hub-height level. Analysis of turbulence-resolving simulations and observations illuminates the non-linear coupling between the atmosphere and the undulating sea surface. This analysis guides modification of existing boundary layer parameterizations to include wave influences for upward extrapolation of surface-based observations through the turbine layer. Our surface roughness modifications account for the interaction between stratification and the effects of swell’s amplitude and wavelength as well as swell’s relative motion with respect to the mean wind direction. The single-column version of the open source Weather and Research Forecasting (WRF) model (Skamarock et al., 2008) serves as our platform to test our proposed planetary boundary layer parameterization modifications that account for wave effects on marine atmospheric boundary layer flows. WRF has been widely adopted for wind resource analysis and forecasting. The single column version is particularly suitable to development, analysis, and testing of new boundary layer parameterizations. We utilize WRF’s single-column version to verify and validate our proposed modifications to the Mellor-Yamada-Nakanishi-Niino (MYNN) boundary layer parameterization (Nakanishi and Niino, 2004). We explore the implications of our modifications for two-way coupling between WRF and wave models (e.g.,Wavewatch III). The newly implemented parameterization accounting for marine atmospheric boundary layer-wave coupling is then tested in three-dimensional WRF simulations at grid sizes near 1 km. These simulations identify the behavior of simulated winds at the wind plant scale. Overall project conclusions include; In the presence of fast-moving swell (significant wave height Hs = 6.4 m, and phase speed cp = 18 ms -1 ), the atmospheric boundary layer grows more rapidly when waves propagate opposite to the winds compared to when winds and waves are aligned. Pressure drag increases by nearly a factor of 2 relative to the turbulent stress for the extreme case where waves propagate at 180° compared to the pressure gradient forcing. Net wind speed reduces by nearly 15% at hub-height for the 180°-case compared to the 0°-case, and turbulence intensities increase by nearly a factor of 2. These impacts diminish with decreasing wave age; Stratification increases hub height wind speeds and increases the vertical shear of the mean wind across the rotor plane. Fortuitously, this stability-induced enhanced shear does not influence turbulence intensity at hub height, but does increase (decrease) turbulence intensity below (above) hub height. Increased stability also increases the wave-induced pressure stress by ~ 10%; Off the East Coast of the United States during Coupled Boundary Layers Air-Sea Transfer - Low Wind (CBLAST-Low), cases with short fetch include thin stable boundary layers with depths of only a few tens of meters. In the coastal zone, the relationship between the mean wind and the surface fiction velocity (u*(V )) is significantly related to wind direction for weak winds but is not systematically related to the air sea difference of virtual potential temperature, δθv; since waves generally propagate from the south at the Air-Sea Interaction Tower (ASIT) tower, these results suggest that under weak wind conditions waves likely influence surface stress more than stratification does; and Winds and waves are frequently misaligned in the coastal zone. Stability conditions persist for long duration. Over a four year period, the Forschungsplattformen in Nord- und Ostsee Nr. 1 (FINO1) tower (a site with long fetch) primarily experienced weakly-unstable conditions, while stability at the ASIT tower (with a larger influence of offshore winds) experiences a mix of both unstable and stable conditions, where the summer months are predominantly stable. Wind-wave misalignment likely explains the large scatter in observed non-dimensional surface roughness under swell-dominated conditions. Andreas et al.’s (2012) relationship between u* and the 10-m wind speed under predicts the increased u* produced by wave-induced pressure drag produced by misaligned winds and waves. Incorporating wave-state (speed and direction) influences in parameterizations improves predictive skill. In a broad sense, these results suggest that one needs information on winds, temperature, and wave state to upscale buoy measurements to hub-height and across the rotor plane. Our parameterization of wave-state influences on surface drag has been submitted for inclusion in the next publicly available release. In combination, our project elucidates the impacts of two important physical processes (non-equilibrium wind/waves and stratification) on the atmosphere within which offshore turbines operate. This knowledge should help guide and inform manufacturers making critical decisions surrounding design criteria of future turbines to be deployed in the coastal zone. Reductions in annually averaged hub height wind speed error using our new wave-state-aware surface layer parameterization are relatively modest. However since wind turbine power production depends on the wind speed cubed, the error in estimated power production is close to 5%; which is significant and can substantially impact wind resource assessment and decision making with regards to the viability of particular location for a wind plant location. For a single 30-hour forecast, significant reductions in wind speed prediction errors can yield substantially improved wind power forecast skill, thereby mitigating costs and/or increasing revenue through improved; forecasting for maintenance operations and planning; day-ahead forecasting for power trading and resource allocation; and short-term forecasting for dispatch and grid balancing.

17 WIND ENERGY↗

Depth-resolved soil data from DOE-LM Riverton Wyoming site, April-September 2017

Averaged (from 3 to 5 replicates) and QA/QC:d data for soil cores taken roughly every month in the period April 5 to September 13 in 2017 at a location close to DOE Legacy Management well 855 at the Riverton, Wyoming floodplain site. The groundwater at this site exhibits persistent U, Mo, and sulfate plumes and is one of the field sites in focus for the SLAC Groundwater Quality SFA program. Cores were separated into 5-20 cm segments based on soil horizonation and each segment was subsampled for microbial analyses (data available at the NCBI Single Read Archive (SRA) Database, https://www.ncbi.nlm.nih.gov/sra/, BioProject ID# PRJNA626616) in addition to the soil analyses included in this dataset. The soil analyses dataset includes aerobic and anaerobic respiration rate estimates (MicroResp method), water content estimates (on collected samples, not in situ), total C, N, S, Ca, K, Mg, Na, Fe, As, Mo, U, and organic-C concentrations, water extractable concentrations of the same elements, and HCl-extractable Fe(II) concentrations.There are four files included in this data package: metadataFile.csv, avgDataFile.csv, methodFile.csv, and RVT2017soilData.xlsx. The excel file contains the same information as the individual csv-files (in separate tabs).

54 ENVIRONMENTAL SCIENCES↗

Comparison of the Structural and Dynamic Effects of 5-Methylcytosine and 5-Chlorocytosine in a CpG Dinucleotide Sequence

Inflammation-mediated reactive molecules can result in an array of oxidized and halogenated DNA-damage products, including 5-chlorocytosine ( Cl C). Previous studies have shown that Cl C can mimic 5-methylcytosine ( m C) and act as a fraudulent epigenetic signal, promoting the methylation of previously unmethylated DNA sequences. Although the 5-halouracils are good substrates for base-excision repair, no repair activity has yet been identified for Cl C. Because of the apparent biochemical similarities of m C and Cl C, we have investigated the effects of m C and Cl C substitution on oligonucleotide structure and dynamics. Here, we have constructed oligonucleotide duplexes containing C, Cl C, and m C within a CpG dinucleotide. The thermal and thermodynamic stability of these duplexes were found to be experimentally indistinguishable. Crystallographic structures of duplex oligonucleotides containing m C or Cl C were determined to 1.2 and 1.9 Å resolution, respectively. Both duplexes are B-form and are superimposable on a previously determined structure of a cytosine-containing duplex with a rmsd of approximately 0.25 Å. NMR solution studies indicate that all duplexes containing cytosine or the cytosine analogues are normal B-form and that no structural perturbations are observed surrounding the site of each substitution. The magnitude of the base-stacking-induced upfield shifts for nonexchangeable base proton resonances are similar for each of the duplexes examined, indicating that neither m C nor Cl C significantly alter base-stacking interactions. The Cl C analogue is paired with G in an apparently normal geometry; however, the G-imino proton of the Cl C–G base pair resonates to higher field relative to m C–G or C–G, indicating a weaker imino hydrogen bond. Using selective 15 N-enrichment and isotope-edited NMR, we observe that the amino group of Cl C rotates at roughly half of the rate of the corresponding amino groups of the C–G and m C–G base pairs. The altered chemical shifts of hydrogen-bonding proton resonances for the Cl C–G base pair as well as the slower rotation of the Cl C amino group can be attributed to the electron-withdrawing inductive property of the 5-chloro substituent. The apparent similarity of duplexes containing m C and Cl C demonstrated here is in accord with results of previous biochemical studies and further suggests that Cl C is likely to be an unusually persistent form of DNA damage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-Semester Mentoring and GPA Trajectories in SPINS: A Longitudinal Program Evaluation of STEM Scholars

This exploratory longitudinal program evaluation examined GPA trajectories among 14 STEM scholars participating in the Scholarly Partnership in Nuclear Security (SPINS) mentoring program at an HBCU. Using de-identified administrative data (37 scholar-semester observations), the study compared baseline and latest term GPAs anchored to each scholar’s first funded semester. A Wilcoxon signed-rank test was used to assess within-student change. Mean GPA increased modestly from 3.46 (SD = 0.30) at baseline to 3.61 (SD = 0.33) at the latest observed semester, with 12 of 14 scholars (85.7%) showing net improvement (median change = +0.12). The Wilcoxon signed-rank test indicated a statistically significant positive shift (W = 18, p = 0.030). However, scholars entered the program with a high baseline GPA, and ceiling effects were evident for several participants. Grounded in Social Cognitive Career Theory, findings suggest that multi-semester participation in SPINS is associated with GPA stability and modest improvement in an already high-performing cohort. Results should be interpreted cautiously given the small sample size and single-group design. The study highlights the value of sustained, culturally responsive mentoring at an HBCU while underscoring the need for larger evaluations with comparison cohorts and broader psychosocial outcomes. An evidence-informed mentoring framework is proposed to strengthen multi-semester support.

42 ENGINEERING↗

Polychlorinated biphenyls, polychlorinated dibenzo- p -dioxins, polychlorinated dibenzofurans, pesticides, and diabetes in the Anniston Community Health Survey follow-up (ACHS II): single exposure and mixture analysis approaches

Dioxins and dioxin-like compounds measurements were added to polychlorinated biphenyls (PCBs) and organochlorine pesticides to expand the exposure profile in a follow-up to the Anniston Community Health Survey (ACHS II, 2014) and to study diabetes associations. Participants of ACHS I (2005–2007) still living within the study area were eligible to participate in ACHS II. Diabetes status (type-2) was determined by a doctor's diagnosis, fasting glucose ≥125 mg/dL, or being on any glycemic control medication. Incident diabetes cases were identified in ACHS II among those who did not have diabetes in ACHS I, using the same criteria. Thirty-five ortho-substituted PCBs, 6 pesticides, 7 polychlorinated dibenzo-p-dioxins (PCDD), 10 furans (PCDF), and 3 non-ortho PCBs were measured in 338 ACHS II participants. Dioxin toxic equivalents (TEQs) were calculated for all dioxin-like compounds. Main analyses used logistic regression models to calculate odds ratios (OR) and 95 % confidence intervals (CI). In models adjusted for age, race, sex, BMI, total lipids, family history of diabetes, and taking lipid lowering medication, the highest ORs for diabetes were observed for PCDD TEQ: 3.61 (95 % CI: 1.04, 12.46), dichloro-diphenyl dichloroethylene (p,p’-DDE): 2.07 (95 % CI 1.08, 3.97), and trans-Nonachlor: 2.55 (95 % CI 0.93, 7.02). The OR for sum 35 PCBs was 1.22 (95 % CI: 0.58–2.57). To complement the main analyses, we used BKMR and g-computation models to evaluate 12 mixture components including 4 TEQs, 2 PCB subsets and 6 pesticides; suggestive positive associations for the joint effect of the mixture analyses resulted in ORs of 1.40 (95% CI: -1.13, 3.93) for BKMR and 1.32 (95% CI: -1.12, 3.76) for g-computation. Furthermore, the mixture analyses provide further support to previously observed associations of trans-Nonachlor, p,p’- DDE, PCDD TEQ and some PCB groups with diabetes.

60 APPLIED LIFE SCIENCES↗

Bridging the Divide: Linking Genomics to Ecosystem Responses to Climate Change: Final Report

Over the project period, we have addressed the following objectives: 1) assess the effects of altered precipitation patterns (i.e., increased variability in growing season precipitation) on genetic diversity of the dominant C4 grass species, Andropogon gerardii, and 2) experimentally assess the impacts of extreme climatic events (heat wave, drought) on responses of the dominant C4 grasses, A. gerardii and Sorghastrum nutans, and the consequences of these response for community and ecosystem structure and function. Below is a summary of how we have addressed these objectives. Objective 1 After ten years of altered precipitation, we found the number of genotypes of A. gerardii was significantly reduced compared to the ambient precipitation treatments (Avolio et al., 2013a). Although genotype number was reduced, the remaining genotypes were less related to one another indicating that the altered precipitation treatment was selecting for increasingly dissimilar genomes (based on mean pairwise Dice distance among individuals). For the four key genotypes that displayed differential abundances depending on the precipitation treatment (G1, G4, and G11 in the altered plots and G2 in the ambient plots), we identified phenotypic differences in the field that could account for ecological sorting (Avolio & Smith, 2013a). The three altered rainfall genotypes also have very different phenotypic traits in the greenhouse in response to different soil moisture availabilities (Avolio and Smith, 2013c). Two of the genotypes that increased in abundance in the altered precipitation plots had greater allocation to root biomass (G4 and G11), while G1 allocated more biomass aboveground. These phenotypic differences among genotypes suggests that changes in genotypic structure between the altered and the ambient treatments has likely occurred via niche differentiation, driven by changes in soil moisture dynamics (reduced mean, increased variability and changes in the depth distribution of soil moisture) under a more variable precipitation regime, rather than reduced population numbers (A. gerardii tiller densities did not differ between altered and ambient treatments; p = 0.505) or a priori differences in genotype richness (Avolio et al.2013a). This ecological sorting of genotypes, which accounts for 40% of all sampled individuals in the altered plots, is an important legacy of the press chronic climate changes in the RaMPs experiment. Objective 2 In May 2010, we established the Climate Extremes Experiment at the Konza Prairie Biological Station. For the experiment, a gradient of temperatures, ranging from ambient to extreme, were imposed in 2010 and 2011 as a mid-season heat wave under well-watered or severe drought conditions. This study allowed us for the first time to examine species-specific thresholds of responses to climate extremes and assess how these phenotypic responses may impact selection of particular genotypes, with the ultimate goal of linking alterations in individual performance and genetic diversity to ecosystem structure and functioning. We found that tallgrass prairie was resistant to heat waves, but it was not resistant to extreme drought, which reduced aboveground net primary productivity (ANPP) below the lowest level measured in this grassland in almost thirty years (Hoover et al. in press(a)). This extreme reduction in ecosystem function was a consequence of reduced productivity of both C4 grasses and C3 forbs. This reduction in biomass of the C4 grasses (Andropogon gerardii and Sorghastrum nutans) was, in part, due to significant reductions in photosynthesis, leaf water potential and productivity with drought in the dominant grasses species, with S. nutans was more sensitive than A. gerardii to drought (Hoover et al. in press(b)). However, the dominant forb was negatively impacted by the drought more than the dominant grasses, and this led to a reordering of species abundances within the plant community. Although this change in community composition persisted post-drought, ANPP recovered completely the year after drought due to rapid demographic responses by the dominant grass, compensating for loss of the dominant forb. Overall, our results show that an extreme reduction in ecosystem function attributable to a climate extreme (e.g., low resistance) does not preclude rapid ecosystem recovery. Given that dominance by a few species is characteristic of most ecosystems, knowledge of the traits of these species and their responses to climate extremes will be key for predicting future ecosystem dynamics and function. In addition, our research suggests that water stress will dominate photosynthetic and productivity responses caused by discrete drought and heat wave events, rather than direct or additive effects of heat stress, with differential sensitivity in these grasses altering future ecosystem function.

54 ENVIRONMENTAL SCIENCES↗

Metagenome-assembled genomes from Wind River Basin floodplain sediments Riverton, Wyoming site (August 2015)

Microorganisms play a key role in cycling nutrients and contaminants in the terrestrial environment depending on their genetic potential. Here we present metagenome-assembled genomes (MAGs) for the bacterial and archaeal community in floodplain sediment samples taken August 29, 2015 at a location (KB1) close to DOE Legacy Management well 855 at the Riverton, Wyoming floodplain site in the Wind River Basin (WRB). The groundwater at this site exhibits persistent U, Mo, and sulfate plumes and is one of the field sites in focus for the SLAC Groundwater Quality SFA program. Sediment samples from a deep soil pit were collected from 0 to 234 cm depth below surface at discrete depths every ~10-20 cm for microbial analyses. 13 metagenomes were sequenced through JGI and can be found under Gold sequencing project: Gs0131241. Metagenomes were assembled, binned, and refined using metawrap to generate MAGs (>50% complete and < 10% contamination based on checkM scores).This dataset includes a zip file of 2216 MAG fasta files and a csv file with quality, taxonomic classification (GTDB RS220), and metagenome accessions for MAGs. This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type

54 ENVIRONMENTAL SCIENCES↗

Metagenome-assembled genomes from Wind River Basin floodplain sediments Riverton, Wyoming site (June to October 2019)

Microorganisms play a key role in cycling nutrients and contaminants in the terrestrial environment depending on their genetic potential. Here we present metagenome-assembled genomes (MAGs) for the bacterial and archaeal community in floodplain sediment samples taken at three time points from June 12, 2019 to October 23,2019 at a location (PTT1) close to DOE Legacy Management well 855 at the Riverton, Wyoming floodplain site in the Wind River Basin (WRB). The groundwater at this site exhibits persistent U, Mo, and sulfate plumes and is one of the field sites in focus for the SLAC Groundwater Quality SFA program. Sediment samples were collected from 60 to 180 cm below surface every 30cm for microbial analyses through metagenomic sequencing. 15 metagenomes were sequenced through JGI and can be found under Gold sequencing project: Gs0131241. Metagenomes were assembled, binned, and refined using metawrap to generate MAGs (>50% complete and < 10% contamination based on checkM scores). This dataset includes a zip file of 780 MAG fasta files and a csv file with quality, taxonomic classification (GTDB RS220), and metagenome accessions for MAGs. This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. A sample metadata file (samples.csv) that contains site information has also been included.

54 ENVIRONMENTAL SCIENCES↗

Metagenome-assembled genomes from Wind River Basin floodplain sediments Riverton, Wyoming site (May to September 2017)

Microorganisms play a key role in cycling nutrients and contaminants in the terrestrial environment depending on their genetic potential. Here we present metagenome-assembled genomes (MAGs) for the bacterial and archaeal community in floodplain sediment samples taken roughly every month in the period May 18 to September 13 in 2017 at a location (Pit2) close to DOE Legacy Management well 855 at the Riverton, Wyoming floodplain site in the Wind River Basin (WRB). The groundwater at this site exhibits persistent U, Mo, and sulfate plumes and is one of the field sites in focus for the SLAC Groundwater Quality SFA program. Cores were taken with a hand-auger and separated into 5-20 cm segments based on soil horizonation down to 150 cm depth below surface. Each segment was subsampled for microbial analyses. Corresponding 16S rRNA gene amplicon data is available at the NCBI Single Read Archive (SRA) Database BioProject ID PRJNA626616, and soil geochemistry data at doi:10.15485/1631972. 40 metagenomes were sequenced through JGI and can be found under Gold sequencing project: Gs0142591. Metagenomes were assembled, binned, and refined using metawrap to generate MAGs (>50% complete and < 10% contamination based on checkM scores). This dataset includes a zip file of 6993 MAG fasta files and a csv file with quality, taxonomic classification (GTDB RS220), and metagenome accessions for MAGs generated from the Wind River Basin (WRB). This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗

Hydrogen-bond Specific Materials Modification in Group IV Semiconductors

Semiconductor dielectric crystals consist of two fundamental components: lattice atoms and electrons. The former component provides a crystalline structure that can be disrupted by various defects or the presence of an interface, or by transient oscillations known as phonons. The latter component produces an energetic structure that is responsible for the optical and electronic properties of the material, and can be perturbed by lattice defects or by photo-excitation. Over the period of this project, August 15, 1999 to March 31, 2015, a persistent theme has been the elucidation of the fundamental role of defects arising from the presence of radiation damage, impurities (in particular, hydrogen), localized strain or some combination of all three. As our research effort developed and evolved, we have experienced a few title changes, which reflected this evolution. Throughout the project, ultrafast lasers usually in a pump-probe configuration provided the ideal means to perturb and study semiconductor crystals by both forms of excitation, vibrational (phonon) and electronic (photon). Moreover, we have found in the course of this research that there are many interesting and relevant scientific questions that may be explored when phonon and photon excitations are controlled separately. Our early goals were to explore the dynamics of bond-selective vibrational excitation of hydrogen from point defects and impurities in crystalline and amorphous solids, initiating an investigation into the behavior of hydrogen isotopes utilizing a variety of ultrafast characterization techniques, principally transient bleaching spectroscopy to experimentally obtain vibrational lifetimes. The initiative could be divided into three related areas: (a) investigation of the change in electronic structure of solids due to the presence of hydrogen defect centers, (b) dynamical studies of hydrogen in materials and (c) characterization and stability of metastable hydrogen impurity states under transient compression. This research focused on the characterization of photon and ion stimulated hydrogen related defect and impurity reactions and migration in solid state matter, which requires a detailed understanding of the rates and pathways of vibrational energy flow, of the transfer channels and of the coupling mechanisms between local vibrational modes (LVMs) and phonon bath as well as the electronic system of the host material. It should be stressed that researchers at Vanderbilt and William and Mary represented a unique group with a research focus and capabilities for low temperature creation and investigation of such material systems. Later in the program, we carried out a vigorous research effort addressing the roles of defects, interfaces, and dopants on the optical and electronic characteristics of semiconductor crystals, using phonon generation by means of ultrafast coherent acoustic phonon (CAP) spectroscopy, nonlinear characterization using second harmonic generation (SHG), and ultrafast pump-and-probe reflectivity and absorption measurements. This program featured research efforts from hydrogen defects in silicon alone to other forms of defects such as interfaces and dopant layers, as well as other important semiconducting systems. Even so, the emphasis remains on phenomena and processes far from equilibrium, such as hot electron effects and travelling localized phonon waves. This program relates directly to the mission of the Department of Energy. Knowledge of the rates and pathways of vibrational energy flow in condensed matter is critical for understanding dynamical processes in solids including electronically, optically and thermally stimulated defect and impurity reactions and migration. The ability to directly probe these pathways and rates allows tests of theory and scaling laws at new levels of precision. Hydrogen embedded in model crystalline semiconductors and metal oxides is of particular interest, since the associated local mode can be excited cleanly, and is usually well-separated in energy from the phonon bath. These basic dynamical studies have provided new insights for example into the fundamental mechanisms that control proton diffusion in these oxides. This area of materials science has largely fulfilled its promise to identify degradation mechanisms in electronic and optoelectronic devices, and to advance solid oxide proton conductors for fuel cells, gas sensors and proton-exchange membrane applications. It also provides the basis for innovations in materials synthesis involving atomic-selective diffusion and desorption.

36 MATERIALS SCIENCE↗