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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Development and Rigorous Validation of Modules for Predicting Organic Aerosol CCN Activity from Molecular Properties

The indirect interaction of anthropogenic aerosols with clouds (aerosol indirect forcing) represents one of the main uncertainties in climate projections, and reducing this uncertainty requires improved understanding of the aerosol life cycle, including atmospheric aging and the ability to nucleate cloud droplets or crystals. A key parameter that links the chemical properties of aerosol to its nucleating properties, and ultimately to aerosol indirect forcing, is its hygroscopicity (ability to uptake water). One way to compare and systematize the ability of various chemical compounds or particle types to nucleate cloud drops is via the hygroscopicity parameter κ, which can be used directly in global models to simulate aerosol indirect forcing. In this project we further investigated the relationships between the chemical composition of organic aerosol particles, which are known to be important components of atmospheric particulate matter, and their ability to serve as cloud condensation nuclei (CCN). In particular, we isolated the role of viscosity on κ by applying methods similar to those we used previously in our DOE/ASR research. Our motivation for the focus on viscosity was through its link to particle phase state. Particle phase affects water uptake on timescales relevant to the laboratory and also likely relevant to atmospheric processes, with reduced apparent hygroscopicities for semisolid and solid particles, compared with liquid particles. Water uptake itself affects viscosity, an important feedback that we explored in this project. The objectives of the project were as follows: (1) measure the effects of molecular structure, temperature, and relative humidity on the viscosity of organic aerosol formed via controlled laboratory experiments, (2) measure the effects of organic aerosol viscosity on water uptake and CCN activity above and below water saturation, (3) further develop the κ parameterization of organic aerosol hygroscopicity to include viscosity/phase, and (4) experimentally validate the κ parameterization for organic aerosol with chemical composition ranging from relatively simple to complex. It was proposed that particle viscosity exerts a kinetic control on equilibrium water uptake. High viscosity was expected to delay water uptake based on diffusional limitations. This would manifest itself in reduced observed CCN activity or κ. Understanding the interplay between water content and viscosity (composition control on particle viscosity) and between viscosity and equilibrium water content (diffusional control on water uptake) were the overall science objectives of this grant. Targeted experiments were carried out to test the kinetic control hypothesis. These experiments included studies that explicitly measured the equilibration time scale of water uptake, and experiments that tested the role of viscous particle coatings on the observed CCN activity. From the combined work, it is concluded that mass transfer limitations by glassy organic particles are unlikely to affect cloud droplet activation near laboratory temperatures. This implies that viscosity does not need to be included in parameterizations that link particle chemical composition and κ. A parameterization to predict κ through the UNIFAC group contribution method was developed with previous ASR funding. As planned, this computational module was further developed and validated here through targeted laboratory studies. The computational module has been made available as free software under the GNU public license. A database of κ-values to aid model development has been compiled and is available online via an open access model. In conducting this work, significant effort was made to understand how aerosol composition, including the associated aerosol water content, affects viscosity. This included a study detailing the influence of functional group composition on organic aerosol viscosity. We identified a strong link between volatility and viscosity. Functional groups responsible for low vapor pressure also promote high viscosity. Specifically, carboxylic acid and hydroxyl groups were identified as major contributors to high viscosity. Several studies were carried out to characterize the link between composition and the glass-to-liquid phase transition. Compositions tested include models of organic/inorganic particles and models of complex organic aerosol formed through secondary processes. A simple computational model to predict the amorphous phase diagram was developed and tested. Excellent agreement between model and measurements was obtained for organic/inorganic mixtures. The computational model is simple enough to be included in global model simulations. However, constraints of input parameters such as the Gordon-Taylor constant for binary mixtures for a wide range of complex mixtures have not yet been fully evaluated. Combined, the performed work provides new constraints on the amorphous phase state of organic aerosols.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Particle control via cryopumping and its impact on the edge plasma profiles of Alcator C-Mod

At the high n e proposed for high-field fusion reactors, it is uncertain whether ionization, as opposed to plasma transport, will be most influential in determining n e at the pedestal and separatrix. A database of Alcator C-Mod discharges is analyzed to evaluate the impact of source modification via cryopumping. The database contains similarly-shaped H-modes at fixed I P = 0.8 MA and B t = 5.4 T, spanning a large range in P net and ionization. Measurements from an edge Thomson scattering system are combined with those from a midplane-viewing Ly α camera to evaluate changes to n e and T e in response to changes in ionization rates, S ion ∙ $n^{sep}_e$ and $T^{ped}_e$ are found to be most sensitive to changes to $S^{sep}_{ion}$, as opposed to $n^{ped}_e$ and $T^{sep}_e$. Dimensionless quantities, namely α MHD and v*, are found to regulate attainable pedestal values. Select discharges at different values of P net and in different pumping configurations are analyzed further using SOLPS-ITER. It is determined that changes to plasma transport coefficients are required to self-consistently model both plasma and neutral edge dynamics. Pumping is found to modify the poloidal distribution of atomic neutral density, n 0 , along the separatrix, increasing n 0 at the active X-point. Opaqueness to neutrals from high n e in the divertor is found to play a role in mediating neutral penetration lengths and hence, the poloidal distribution of neutrals along the separatrix. Pumped discharges thus require a larger particle diffusion coefficient than that inferred purely from 1D experimental profiles at the outer midplane.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Final Technical Report for "High Energy Physics at The University of Iowa"

Particle Physics explores the very fundamental building blocks of our universe: the nature of forces, of space and time. By exploring very energetic collisions of sub-nuclear particles with sophisticated detectors at the colliding beam accelerators (as well as others), experimental particle physicists have established the current theory known as the Standard Model (SM), one of the several theoretical postulates to explain our everyday world. It explains all phenomena known up to a very small fraction of a second after the Big Bang to a high precision; the Higgs boson, discovered recently, was the last of the particle predicted by the SM. However, many other phenomena, like existence of dark energy, dark matter, absence of anti-matter, the parameters in the SM, neutrino masses etc. are not explained by the SM. So, in order to find out what lies beyond the SM, i.e., what conditions at the earliest fractions of the first second of the universe gave rise to the SM, we constructed the Large Hadron Collider (LHC) at CERN after the Tevatron collider at Fermi National Accelerator Laboratory. Each of these projects helped us push the boundary further with new insights as we explore a yet higher energy regime. The experiments are extremely complex, and as we push the boundaries of our existing knowledge, it also requires pushing the boundaries of our technical knowhow. So, not only do we pursue humankind’s most basic intellectual pursuit of knowledge, we help develop technology that benefits today’s highly technical society. Our trained Ph.D. students become experts at fast computing, manipulation of large data volumes and databases, developing cloud computing, fast electronics, advanced detector developments, and complex interfaces in several of these areas. Many of the Particle physics Ph.D.s build their careers at various technology and computing facilities, even financial institutions use some of their skills of simulation and statistical prowess. Additionally, last but not least, today’s discoveries make for tomorrow’s practical uses of an improved life style, case in point, internet technology, fiber optics, and many such things. At The University of Iowa we are involved in the LHC experiments, ATLAS and CMS, building equipment, with calibration and maintenance, supporting the infrastructure in hardware, software and analysis as well as participating in various aspects of data analyses. Our theory group works on fundamentals of field theories and on exploration of non-accelerator high energy neutrinos and possible dark matter searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Quantitative Measurements of X-ray Intensity

This chapter describes the characterization of several X-ray sources and their use in calibrating different types of X-ray cameras at National Security Technologies, LLC (NSTec). The cameras are employed in experimental plasma studies at Lawrence Livermore National Laboratory (LLNL), including the National Ignition Facility (NIF). The sources provide X-rays in the energy range from several hundred eV to 110 keV. The key to this effort is measuring the X-ray beam intensity accurately and traceable to international standards. This is accomplished using photodiodes of several types that are calibrated using radioactive sources and a synchrotron source using methods and materials that are traceable to the U.S. National Institute of Standards and Technology (NIST). The accreditation procedures are described. The chapter begins with an introduction to the fundamental concepts of X-ray physics. The types of X-ray sources that are used for device calibration are described. The next section describes the photodiode types that are used for measuring X-ray intensity: power measuring photodiodes, energy dispersive photodiodes, and cameras comprising photodiodes as pixel elements. Following their description, the methods used to calibrate the primary detectors, the power measuring photodiodes and the energy dispersive photodiodes, as well as the method used to get traceability to international standards are described. The X-ray source beams can then be measured using the primary detectors. The final section then describes the use of the calibrated X-ray beams to calibrate X-ray cameras. Many of the references are web sites that provide databases, explanations of the data and how it was generated, and data calculations for specific cases. Several general reference books related to the major topics are included. Papers expanding some subjects are cited.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Correlating Enzymes to Antimicrobial Resistance in the Protein Data Bank

Antibiotic resistant bacteria are predicted to be the leading cause of death worldwide, with an expected death rate of 10 million people, annually, by 2050. It is vital that antimicrobial resistance (AMR) be understood at the molecular level. The Protein Data Bank (PDB) archive holds over 130,000 3D structures of macromolecular machines that can be analyzed using the RCSB PDB website at RCSB.org. Studying these 3D structures enables scientific research and education in a variety of fields, including drug discovery, nanotechnology, green energy, and disease. In this study, PDB enzymes related to antibiotic inhibitors were identified and further analyzed using additional bioinformatics including The Comprehensive Antibiotic Resistance Database (CARD). CARD holds up to date clinically relevant antibiotic related information. CARD identified 4,688 Genbank IDs (protein accession codes) that are related to AMR. These codes were then put into the Uniprot website which holds protein sequences. As a result, 696 macromolecules related to AMR were found in the PDB. I specifically researched Metallo Beta Lactamases (MBL) because have a large correlation to AMR and have been studied in great detail, with many examples in the PDB. Prominent enzymes in this category include the New Delhi Beta Lactamase which can cleave most if not all antibiotics. This particular “superbug” was found to cleave penicillin, cephalosporin, and carbapenem antibiotics. Using 3D visualizations of beta lactamase enzymes a correlation between zinc ions and spectrum of antibiotic resistance was found. For example, if an enzyme had two zinc ions instead of one it could inhibit broad spectrum antibiotics. In conclusion, the findings of this research presented here will be used to develop novel AMR tab at RCSB.org that will provide antimicrobial details of enzymes that were unavailable before. In the near future a phylogenetic tree of AMR related enzymes and classification details will be implemented. Support or Funding Information RCSB PDB is funded by a grant from the National Science Foundation (DBI‐1338415) , the National Institutes of Health , and the US Department of Energy . This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Salcedo, Priscilla M.↗
DOE OSTI2023

Global harmonization of immediate‐release solid oral drug product bioequivalence recommendations and the impact on generic drug development

Immediate-release (IR) solid oral drug products constitute a significant portion of approved drug products and products under development. Bioequivalence (BE) assessment for these oral products is important for establishing therapeutic equivalence for generic products to their respective comparator products. In December 2022, the International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH) published the first new draft guideline on BE for IR solid oral dosage forms (M13A). To support the development of ICH M13A, we comprehensively reviewed the landscape of oral IR products approved by the U.S. Food and Drug Administration (FDA) and compared BE recommendations for these products in the current U.S. FDA and European Medicines Agency (EMA) BE guidances. We utilized databases including Drugs@FDA, Orange Book, and product-specific guidances (PSGs) published on the U.S. FDA and EMA websites to collect information. Oral IR products account for 46% of all FDA-approved new drug applications currently listed in Orange Book with 82.5% solids, 0.9% semi-solids, and 16.6% liquids. For all published U.S. FDA PSGs for solid oral IR products, in vivo BE studies with pharmacokinetic (PK) endpoints account for 88% of BE approaches recommended. Of these PK BE studies, 86.5% recommended fasting and fed BE studies, while only 15.9% EMA PSGs recommended both fasting and fed BE studies. This review helps clarify the scope of U.S. solid oral IR products impacted by the new ICH M13A draft guideline and demonstrates how recommendations in draft ICH M13A could significantly harmonize BE recommendations for IR oral products to facilitate global drug development.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Influence of intermolecular interactions on the infrared complex indices of refraction for binary liquid mixtures

This paper investigates the accuracy of deriving the composite optical constants of binary mixtures from only the complex indices of refraction of the neat materials. These optical constants enable the reflectance spectra of the binary mixtures to be modeled for multiple scenarios (e.g., different substrates, thicknesses, volume ratios), which is important for contact and standoff chemical detection. Using volume fractions, each mixture's complex index of refraction was approximated via three different mixing rules. To explore the impact of intermolecular interactions, these predictions are tested by experimental measurements for two representative sets of binary mixtures: (1) tributyl phosphate combined with n-dodecane, a non-polar medium, to represent mixtures which primarily interact via dispersion forces and (2) tributyl phosphate and 1-butanol to represent mixtures with polar functional groups that can also interact via dipole–dipole interactions, including hydrogen bonding. The residuals and the root-mean-square error between the experimental and calculated index values are computed and demonstrate that for miscible liquids in which the average geometry of the cross-interactions can be considered isotropic (e.g., dispersion), the refractive indices of the mixtures can be modeled using composite n and k values derived from volume fractions of the neat liquids. Conversely, in spectral regions where the geometry of the cross-interactions is more restricted and anisotropic (e.g., hydrogen bonding), the calculated n and k values vary from the measured values. The impact of these interactions on the reflectance spectra are then compared by modeling a thin film of the binary mixtures on an aluminum substrate using both the measured and the mathematically computed indices of refraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Optimal dimensionality selection for independent component analysis of transcriptomic data

Independent component analysis is an unsupervised machine learning algorithm that separates a set of mixed signals into a set of statistically independent source signals. Applied to high-quality gene expression datasets, independent component analysis effectively reveals both the source signals of the transcriptome as co-regulated gene sets, and the activity levels of the underlying regulators across diverse experimental conditions. Two major variables that affect the final gene sets are the diversity of the expression profiles contained in the underlying data, and the user-defined number of independent components, or dimensionality, to compute. Availability of high-quality transcriptomic datasets has grown exponentially as high-throughput technologies have advanced; however, optimal dimensionality selection remains an open question. We computed independent components across a range of dimensionalities for four gene expression datasets with varying dimensions (both in terms of number of genes and number of samples). We computed the correlation between independent components across different dimensionalities to understand how the overall structure evolves as the number of user-defined components increases. We then measured how well the resulting gene clusters reflected known regulatory mechanisms, and developed a set of metrics to assess the accuracy of the decomposition at a given dimension. We found that over-decomposition results in many independent components dominated by a single gene, whereas under-decomposition results in independent components that poorly capture the known regulatory structure. From these results, we developed a new method, called OptICA, for finding the optimal dimensionality that controls for both over- and under-decomposition. Specifically, OptICA selects the highest dimension that produces a low number of components that are dominated by a single gene. We show that OptICA outperforms two previously proposed methods for selecting the number of independent components across four transcriptomic databases of varying sizes. OptICA avoids both over-decomposition and under-decomposition of transcriptomic datasets resulting in the best representation of the organism’s underlying transcriptional regulatory network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

An Analytical Impact Assessment Framework for Wildlife to Inform the Siting and Permitting of Wind Energy Facilities

In the United States overall electrical generation capacity is expected to increase by 10-25 gigawatts (GW) per year to meet increases in demand. Wind energy is a key component of state and federal renewable energy standards, and central to the Department of Energy’s 20% by 2030 wind production goals. Increased wind energy development may present increased resource conflict with avian wildlife, and environmental permitting has been identified as a potential obstacle to expansion in the sector. ICF developed an analytical framework to help applicants and agencies examine potential impacts in support of facility siting and permitting. A key objective of our work was to develop a framework that is scalable from the local to the national level, and one that is generalizable across the different scales at which biological communities operate – from local influences to meta-populations. The intent was to allow natural resource managers to estimate the cumulative impacts of turbine strikes and habitat changes on long-term population performance in the context of a species demography, genetic potential, and life history. We developed three types of models based on our literature review and participation in the scientific review processes. First, the conceptual model was developed as a general description of the analytical framework. Second, we developed the analytical framework based on the relationships between concepts, and the functions presented in the scientific literature. Third, we constructed an application of the model by parameterizing the framework using data from and relevant to the Altamont Pass Wind Resource Area (APWRA), and an existing golden eagle population model. We developed managed source code, database create statements, and written documentation to allow for the reproduction of each phase of the analysis. ICF identified a potential template adaptive management system in the form of the US Fish & Wildlife Service (USFWS) Adaptive Harvest Management (AHM) program, and developed recommendations for the structure and function of a similar wind-facility related program. We provided a straw-man implementation of the analytical framework based on assumptions for APWRA-wide golden eagle fatalities, and presented a statistical examination of the model performance. APWRA-wide fatality rates appear substantial at all scales examined from the local APWRA population to the Bird Conservation Region. Documented fatality rates significantly influenced population performance in terms of non-territorial non-breeding birds. Breeder, Juvenile, Subadult, and Adult abundance were mostly unaffected by Baseline APWRA-wide fatality rates. However, increased variability in fatality rates would likely have impacts on long-term population performance, and would result in a substantially larger loss of resources. We developed four recommendations for future study. First, we recommend establishment of concept experts through the existing system of non-profits, regulatory agencies, academia, and industry in the wind energy sector. Second, we recommend the development of a central or distributed shared data repository, and establish guidelines for data sharing and transparency. Third, we recommend development a forum and process for model selection at the local and national level. Last, we recommend experimental implementation of the prescribed system at broader scales, and refinement the expectations for modeling and adaptive management.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

On the Use of Experimental Methods to Improve Confidence in Educed Impedance

Results from impedance eduction methods developed by NASA Langley Research Center are used throughout the acoustic liner community. In spite of recent enhancements, occasional anomalies persist with these methods, generally at frequencies where the liner produces minimal attenuation. This investigation demonstrates an experimental approach to educe impedance with increased confidence over a desired frequency range, by combining results from successive tests with different cavity depths. A series of tests is conducted with three wire-mesh facesheets, for which the results should be weakly dependent on source sound pressure level and mean grazing flow speed. First, a raylometer is used to measure the DC flow resistance of each facesheet. These facesheets are then mounted onto a frame and a normal incidence tube is used to determine their respective acoustic impedance spectra. A comparison of the acoustic resistance component with the DC flow resistance for each facesheet is used to validate the measurement process. Next, each facesheet is successively mounted onto three frames with different cavity depths, and a grazing flow impedance tube is used to educe their respective acoustic impedance spectra with and without mean flow. The no-flow results are compared with those measured in the normal incidence tube to validate the impedance eduction method. Since the anti-resonance frequency varies with cavity depth, each sample provides robust results over a different frequency range. Hence, a combination of results can be used to determine the facesheet acoustic resistance. When combined with the acoustic reactance, observed to be weakly dependent on the source sound pressure level and grazing flow Mach number, the acoustic impedance can be educed with increased confidence. Representative results of these tests are discussed, and the complete database is available in electronic format upon request.

Jones, Michael G.↗
NASA NTRS2010

Ablative Rocket Deflector Testing and Computational Modeling

A deflector risk mitigation program was recently conducted at the NASA Stennis Space Center. The primary objective was to develop a database that characterizes the behavior of industry-grade refractory materials subjected to rocket plume impingement conditions commonly experienced on static test stands. The program consisted of short and long duration engine tests where the supersonic exhaust flow from the engine impinged on an ablative panel. Quasi time-dependent erosion depths and patterns generated by the plume impingement were recorded for a variety of different ablative materials. The erosion behavior was found to be highly dependent on the material s composition and corresponding thermal properties. For example, in the case of the HP CAST 93Z ablative material, the erosion rate actually decreased under continued thermal heating conditions due to the formation of a low thermal conductivity "crystallization" layer. The "crystallization" layer produced near the surface of the material provided an effective insulation from the hot rocket exhaust plume. To gain further insight into the complex interaction of the plume with the ablative deflector, computational fluid dynamic modeling was performed in parallel to the ablative panel testing. The results from the current study demonstrated that locally high heating occurred due to shock reflections. These localized regions of shock-induced heat flux resulted in non-uniform erosion of the ablative panels. In turn, it was observed that the non-uniform erosion exacerbated the localized shock heating causing eventual plume separation and reversed flow for long duration tests under certain conditions. Overall, the flow simulations compared very well with the available experimental data obtained during this project.

Allgood, Daniel C.↗
DOE OSTI2022

Accelerated Discovery of Solar Thermochemical Hydrogen Production Materials via High-Throughput Computational and Experimental Methods

In this project, combinatorial synthesis and testing methods were combined with high-throughput materials theory calculations to greatly accelerate the discovery of thermodynamically suitable candidates for green hydrogen production via a two-stage solar thermochemical water splitting (STCH) process. Over the course of the project, more than 8000 quinary and higher oxide compositions were computationally screened for STCH viability, and detailed stability calculations were performed for more than 30 of the most promising identified compositional archetypes. As a result, three new STCH capable compositional families were discovered and experimentally verified. The first, Ce x Sr 2-x MnO 4 (CSM), represents the first known Ruddlesden-Popper compound to show STCH activity, and thus demonstrates that perovskite-related structures may hold promise for this application. The second family, Sr 1-x Ce x MnO 3 (SCM), is the simple perovskite sister-analog to CSM. Sr 0.7 Ce 0.3 MnO 3 (SCM30), a member of this compositional family, was found to produce the highest hydrogen yields of any compound tested in this project, exceeding the end of project milestone target of > 150 μmol H 2 /gram oxide at a reduction temperature of 1350 °C, although only at steam-to-hydrogen ratios greater than 1000:1. Finally, we proved that a third novel Sr-and Mn-containing family, Sr 1-x Ca x Ti 1-y Mn y O 3 (SCTM), which was identified by Materials Project tools, also splits water. The behavior of the SCTM system was found to be similar to the previously discovered Sr 1-x La x Al 1-y Mn y O 3 (SLMA) family, albeit with lower H 2 yields. Across the three thrusts of the project (computational, combinatorial, and bulk testing), five journal articles were published. As part of Program End Analysis and Data Dissemination, relevant data used for the publications was uploaded to the HydroGEN Data Hub for public access, and in certain cases, results were added to public materials databases.

08 HYDROGEN↗
NASA NTRSDate not supplied

Wall-Modeled Large-Eddy Simulations of Jet Noise in Flight Conditions

A campaign of wall-modeled large-eddy simulations (WMLES) using structured curvilinear overlapping grids has been performed with the Launch Ascent and Vehicle Aerodynamics (LAVA) computational fluid dynamics (CFD) software to predict jet noise for single-stream axisymmetric round jets. The simulations address the new Prediction Uncertainty Reduction (PUR) technical challenge within the context of NASA’s Commercial Supersonic Technology (CST) project. The focus of this effort is to generate a simulation database for single-stream axisymmetric round nozzles at several operating points both for static (no ambient co-flow), and in-flight (M ͚ =0.3 co-flow) conditions. The operating conditions range in jet exit Mach number from 0.38 to 1.1 with nozzle temperature ratios (NTR) from 0.84 to 2.7. The effect of the flight-stream on far-field noise sound spectra is assessed. Comparison of LES predictions to microphone array measurements demonstrate good agreement within the resolved frequency range. A dip in the predicted low frequency noise spectra for observers between 120° and 145° is observed. This dip is smaller for lower Mach numbers and seems to be correlated to the Mach wave radiation angle. The Mach 1.1 jet shows broadband-shock associated noise. While the onset of BBSN appears to be captured correctly in WMLES, some differences in its magnitude and the prominent frequency at which it occurs persist between the experiment and the simulations. The effect of the outer nozzle boundary layer state created by the co-flow is assessed and shows to be important for accurate comparisons with experiments. A change of 2.5dB between a slip-wall condition and a artificially thickened turbulent boundary layer was observed. In addition, simulations were performed with an alternative nozzle geometry that includes a internal plug and has twice the nozzle exit diameter. These two configurations resulted in very comparable spectra which is consistent with experimental observations. A generally stronger deviation from experimental results is observed for in-flight cases compared to static conditions. The applicability and correct usage of acoustic analogies used for far-field propagation with strong turbulent co-flows needs to be investigated more systematically using canonical problems to improve comparisons between experiments and WMLES. This is especially true for coherent noise sources seen in BBSN.

CST↗
DOE OSTI2013

Cementitious Barriers Partnership ‐ FY13 Mid‐Year Report

In FY2013, the Cementitious Barriers Partnership (CBP) is continuing in its effort to develop and enhance software tools demonstrating tangible progress toward fulfilling the objective of developing a set of tools to improve understanding and prediction of the long-term structural, hydraulic and chemical performance of cementitious barriers used in nuclear applications. In FY2012, the CBP released the initial inhouse “Beta-version” of the CBP Software Toolbox, a suite of software for simulating reactive transport in cementitious materials and important degradation phenomena. The current primary software components are LeachXS/ORCHESTRA, STADIUM, and a GoldSim interface for probabilistic analysis of selected degradation scenarios. THAMES is a planned future CBP Toolbox component (FY13/14) focused on simulation of the microstructure of cementitious materials and calculation of resultant hydraulic and constituent mass transfer parameters needed in modeling. This past November, the CBP Software Toolbox Version 1.0 was released that supports analysis of external sulfate attack (including damage mechanics), carbonation, and primary constituent leaching. The LeachXS component embodies an extensive material property measurements database along with chemical speciation and reactive mass transport simulation cases with emphasis on leaching of major, trace and radionuclide constituents from cementitious materials used in DOE facilities, such as Saltstone (Savannah River) and Cast Stone (Hanford), tank closure grouts, and barrier concretes. STADIUM focuses on the physical and structural service life of materials and components based on chemical speciation and reactive mass transport of major cement constituents and aggressive species (e.g., chloride, sulfate, etc.). The CBP issued numerous reports and other documentation that accompanied the “Version 1.0” release including a CBP Software Toolbox User Guide and Installation Guide. These documents, as well as, the presentations from the CBP Software Toolbox Demonstration and User Workshop, which are briefly described below, can be accessed from the CBP webpage at http://cementbarriers.org/. The website was recently modified to describe the CBP Software Toolbox and includes an interest form for application to use the software. The CBP FY13 program is continuing research to improve and enhance the simulation tools as well as develop new tools that model other key degradation phenomena not addressed in Version 1.0. Also efforts to continue to verify the various simulation tools thru laboratory experiments and analysis of field specimens are ongoing to quantify and reduce the uncertainty associated with performance assessments are ongoing. This mid-year report also includes both a summary on the FY13 software accomplishments in addition to the release of Version 1.0 of the CBP Software Toolbox and the various experimental programs that are providing data for calibration and validation of the CBP developed software. The focus this year for experimental studies was to measure transport in cementitious material by utilization of a leaching method and reduction capacity of saltstone field samples. Results are being used to calibrate and validate the updated carbonation model.

36 MATERIALS SCIENCE↗
DOE OSTI2012

AGR-2 Data Qualification Report for ATR Cycles 149B, 150A, 150B, 151A, and 151B

This report provides the data qualification status of AGR-2 fuel irradiation experimental data from Advanced Test Reactor (ATR) cycles 149B, 150A, 150B, 151A, and 151B), as recorded in the Nuclear Data Management and Analysis System (NDMAS). The AGR-2 data streams addressed include thermocouple temperatures, sweep gas data (flow rate, pressure, and moisture content), and fission product monitoring system (FPMS) data for each of the six capsules in the experiment. A total of 3,307,500 5-minute thermocouple and sweep gas data records were received and processed by NDMAS for this period. There are no AGR-2 data for cycle 150A because the experiment was removed from the reactor. Of these data, 82.2% were determined to be Qualified based on NDMAS accuracy testing and data validity assessment. There were 450,557 Failed temperature records due to thermocouple failures, and 138,528 Failed gas flow records due to gas flow cross-talk and leakage problems that occurred in the capsules after cycle 150A. For FPMS data, NDMAS received and processed preliminary release rate and release-to-birth rate ratio (R/B) data for the first three reactor cycles (cycles 149B, 150B, and 151B). This data consists of 45,983 release rate records and 45,235 R/B records for the 12 radionuclides reported. The qualification status of these FPMS data has been set to In Process until receipt of QA-approved data generator reports. All of the above data have been processed and tested using a SAS®-based enterprise application software system, stored in a secure Structured Query Language database, and made available on the NDMAS Web portal (http://ndmas.inl.gov) for both internal and external VHTR project participants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Theory Aided Design of Active and Durable Nanoscale Cathode Catalysts (Final Report)

One of the greatest technological hurdles to deployment of fuel cells relates to the sluggish activity, low durability and the high cost of the catalysts that are currently employed. For automotive PEM fuel cells to become commercially viable, the Pt-specific power density would need to be reduced to less than 0.2gPt/kW (at cell voltages >0.65 V). This would require the Pt loadings to be less than 0.15 mg Pt /cm 2 MEA within the membrane electrode assembly. This could be achieved by enhancing the catalytic activity at the cathode, thus lowering its overpotential. Various different Pt-alloys have shown 2-4 times enhanced activities over Pt alone but still suffer some of the same durability issues as that of the pure Pt. There is a general loss of active Pt due to dissolution and sintering. While there have been a number of elegant fundamental experimental and theoretical studies on ideal single crystal Pt and Pt alloy surfaces which have helped to elucidate the factors that control the activity, there have been very few fundamental studies focused on the stability, reactivity and durability of well-defined Pt nanoparticles. We carried out ab initio density functional theory together with a novel double reference method that we developed to simulate constant potential electrochemical systems in order to model the electrocatalytic reduction of oxygen over model Pt alloy surfaces and nanoparticles. These simulations were used to probe the factors that control the electrocatalytic activity, guide the potential selection of new materials and test their stability under reaction conditions. Ab initio calculations were used to determine the reaction energies and activation barriers for a comprehensive array of different elementary adsorption, desorption, surface reaction and diffusion steps over Pt and Pt alloys involved in the electroreduction of oxygen as a function of surface coverage, the electrochemical potential and temperature. The calculations were used to simulate the potential dependent adsorption and surface reaction energies along with activation barriers in order to determine the kinetics for different surface structures and structural features (step edge and corner sites) to provide the necessary input for kinetic Monte Carlo simulations to follow the rates of reaction. More coarse-grained simulated annealing methods were used to help establish the lowest energy structures and morphologies for different Pt and Pt-alloy nanoparticles that form. The results from the DFT calculations were used to establish an ab initio-derived kinetic database that was used in both 2D and 3D kinetic Monte Carlo simulations that were used to follow the electrocatalytic performance over different particle sizes, shapes and compositions. The ab initio calculations together with the kinetic Monte Carlo simulations were used to complete the following objectives: 1) Determine the controlling elementary reaction pathways and intrinsic kinetics involved in ORR and their potential dependent behavior; 2) Establish the influence of the extrinsic reaction environment including surface structure, alloy composition and spatial arrangement and the humidity on ORR kinetics; 3) Elucidate the effects of particle size and morphology as well as the atomic structure and composition of nanoparticles of Pt, Pt 3 Co, Pt 3 Ni, Pt 3 Fe and other Pt-alloys on the electrocatalytic activity and reaction selectivity; 5) Construct surface Pourbaix phase diagrams for different Pt and Pt-alloys in order to map out the most stable surface phases for different material compositions and reaction conditions; 6) Elucidate the mechanisms that control dissolution and re-deposition of Pt.

08 HYDROGEN↗
DOE OSTI2016

Effects of EMF Emissions from Cables and Junction Boxes on Marine Species

Studies have shown that diverse aquatic species are electrosensitive. Many fishes, and marine mammals, can either detect, navigate by, or are affected by electromagnetic fields (EMF) with various sensitivities, and their behavior may be impacted by unnatural EMF emissions in the water column. Sharks, rays and skates are known to have the highest sensitivity to electric fields. Electric field emissions in the range 0.5–100 micro volt/m appear to attract them, and emissions over 100 micro volt/m to repulse them. A marine hydrokinetic MHK device will have multiple components and associated multiple submarine cables on the seafloor and running through the water column and would potentially increase the level of EMF emissions to which the marine species at the site may be exposed to. There are therefore concerns amongst stakeholders that EMF emissions associated with MHK devices and their components may act as barriers to species migration, cause disorientation, change community compositions and ecosystems, and that they may attract sharks, leading to a local increase in the risk of shark attacks. However, field data to validate and model potential relationships between observed responses and the EMF emissions in situ are sparse. A program of experimental field surveys were conducted off the coast of South Florida, USA to characterize the electromagnetic field (EMF) emissions in the water column from a submarine cable, and to monitor for responses of local aquatic species. The field surveys were conducted at the South Florida Ocean Measurement Facility (SFOMF) off Fort Lauderdale, which is a cabled offshore in-water navy range. It consists of multiple active submarine power cables and a number of junction boxes, with the capability to transmit AC/DC power at a range of strength and frequencies. The site includes significant marine life activities and community structure, including highly mobile species, such as sharks, stingrays, mammals and turtles. SFOMF therefore typifies a setting representative of an offshore location where a MHK device may be sited. Background electromagnetic field (EMF) levels and EMF emissions due to submarine cables were measured using a custom E-field sensor and a commercial magnetometer deployed from an autonomous underwater vehicle (AUV) at various fixed altitudes above the seafloor. EMF signatures detected from power cables and junction boxes are contrasted against ambient background levels and other EMF sources. The potential responses of local marine species were observed at selected representative locations using divers on SCUBA, complemented with fixed cameras on the sea bottom and by a set of video cameras mounted on the AUV. The objectives of the study were: 1) to characterize the EMF emission levels associated with submarine cables 2) to monitor potential responses of aquatic animals to the emissions and 3) to develop an associated database of field observations. As control, observations of EMF levels and in situ marine species were conducted with power in the cable turned off. Good quality measurements of EMF emissions were obtained using the mobile AUV platform and the data from the surveys were used to develop contour maps of the EMF levels in the water column above the live cable as well as to provide information about how the field decays away from the cable. The measurements show good agreement with theoretical models of the how EMF levels decay away from the cable in deep and shallow water environment. Electric fields in excess of 200µV/m were measured in the vicinity of the cable during the power on state. Quarterly surveys by SCUBA divers were conducted, using point and transect count methods, over a period of one year at three locations, one at a shallow site where the water depth is approximately 5m, and the other at the Barracuda Reef where the water depth is approximately 10m. The sampling results were analyzed to determine if the presence of an SFOMF generated EMF alters: (1) abundance, species richness, and assemblage structure of coral reef fishes, (2) the behavior of fishes including elasmobranchs, and (3) the distribution of marine turtles and mammals. Diver observations were also used in attempt to discern if there were any noticeable organismal responses during the transitional period between ambient OFF to energized AC or DC power states, and video footage was intended to augment the in-situ visual survey data and aid in interpretation of the results. Comparisons are provided between observation datasets between the three sites and between the point and transect count methods. Presence of several individual elasmobranch species, including sharks and stingrays, were recorded during the surveys. No apparent effect on richness could be discerned between the power on and off states. No apparent sudden animal movements were observed during transitions between power states.

16 TIDAL AND WAVE POWER↗