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At least 1,081 records · Page 60

NRAP-Open-IAM: Open Wellbore Component (V.2.0)

The Open Wellbore component of NRAP-Open-IAM is applicable to the calculation of Area of Review at a carbon storage site and fast estimation of dense gas dispersion from multiple continuous CO 2 surface leakage sources for risk assessment. The Open Wellbore Component of NRAP-Open-IAM is a lookup table model based on the drift-flux approach. The National Research Assessment Partnership’s second-generation integrated assessment model, NRAP-Open-IAM, is open-source software written in Python for use in performance and quantitative risk assessment of geologic carbon storage (GCS) systems. The look-up table for open well leakage is an updated version the previous model which provides finer resolution of reservoir depth and more accurate fluid properties than the previous open well look-up table, especially in calculating the gas (CO 2 -rich) phase properties. The component model input parameters include the reservoir transmissivity, aquifer transmissivity, brine salinity, well radius, and well top and bottom depths. The reservoir transmissivity and brine salinity were set to values consistent with the reservoir component, and the well top and bottom depths varied with location. The possible outputs from the Open Wellbore component are leakage rates of CO 2 and brine to either an aquifer or atmosphere, depending on the depth of the well top. Several python test scripts are presented that demonstrate that the Open Wellbore component works correctly. Use of the open wellbore model in NRAP-Open-IAM may result in a large CO 2 leakage rates, comparable to the leakage rates of CO 2 blow out.

54 ENVIRONMENTAL SCIENCES↗

Cassini atmospheric chemistry mapper. Volume 1. Investigation and technical plan

The Cassini Atmospheric Chemistry Mapper (ACM) enables a broad range of atmospheric science investigations for Saturn and Titan by providing high spectral and spatial resolution mapping and occultation capabilities at 3 and 5 microns. ACM can directly address the major atmospheric science objectives for Saturn and for Titan, as defined by the Announcement of Opportunity, with pivotal diagnostic measurements not accessible to any other proposed Cassini instrument. ACM determines mixing ratios for atmospheric molecules from spectral line profiles for an important and extensive volume of the atmosphere of Saturn (and Jupiter). Spatial and vertical profiles of disequilibrium species abundances define Saturn's deep atmosphere, its chemistry, and its vertical transport phenomena. ACM spectral maps provide a unique means to interpret atmospheric conditions in the deep (approximately 1000 bar) atmosphere of Saturn. Deep chemistry and vertical transport is inferred from the vertical and horizontal distribution of a series of disequilibrium species. Solar occultations provide a method to bridge the altitude range in Saturn's (and Titan's) atmosphere that is not accessible to radio science, thermal infrared, and UV spectroscopy with temperature measurements to plus or minus 2K from the analysis of molecular line ratios and to attain an high sensitivity for low-abundance chemical species in the very large column densities that may be achieved during occultations for Saturn. For Titan, ACM solar occultations yield very well resolved (1/6 scale height) vertical mixing ratios column abundances for atmospheric molecular constituents. Occultations also provide for detecting abundant species very high in the upper atmosphere, while at greater depths, detecting the isotopes of C and O, constraining the production mechanisms, and/or sources for the above species. ACM measures the vertical and horizontal distribution of aerosols via their opacity at 3 microns and, particularly, at 5 microns. ACM recovers spatially-resolved atmospheric temperatures in Titan's troposphere via 3- and 5-microns spectral transitions. Together, the mixing ratio profiles and the aerosol distributions are utilized to investigate the photochemistry of the stratosphere and consequent formation processes for aerosols. Finally, ring opacities, observed during solar occultations and in reflected sunlight, provide a measurement of the particle size and distribution of ring material. ACM will be the first high spectral resolution mapping spectrometer on an outer planet mission for atmospheric studies while retaining a high resolution spatial mapping capability. ACM, thus, opens an entirely new range of orbital scientific studies of the origin, physio-chemical evolution and structure of the Saturn and Titan atmospheres. ACM provides high angular resolution spectral maps, viewing nadir and near-limb thermal radiation and reflected sunlight; sounds planetary limbs, spatially resolving vertical profiles to several atmospheric scale heights; and measures solar occultations, mapping both atmospheres and rings. ACM's high spectral and spatial resolution mapping capability is achieved with a simplified Fourier Transform spectrometer with a no-moving parts, physically compact design. ACM's simplicity guarantees an inherent stability essential for reliable performance throughout the lengthy Cassini Orbiter mission.

Smith, William Hayden↗

Tunable coherent mixed-dimensional perovskite heterojunctions and quantum wells grown from solution

Coherent heterojunctions, quantum wells and multiple quantum wells are needed for high-performance devices; these are generally grown via a dedicated vapour phase epitaxy process. Here we demonstrate the growth of coherent perovskite heterojunctions and quantum wells made of mixed-dimensional perovskites using a solution process. By exploiting the solubility difference of methylammonium (MA + ) and 4-(aminomethyl)piperidinium (4AMP 2+ ), we assemble layered perovskites with different layer numbers. The resulting 4AMP-MA n–1 Pb n I 3n+1 materials each with different layer numbers or bandgaps form quantum wells. Heterojunctions and quantum wells made of 4AMP-MA 2 Pb 3 I 10 (n = 3) and 4AMP-MAPb 2 I 7 (n = 2) with various barrier thickness are tailored by the solution temperature profile during crystal growth. Multiple quantum wells have been formed by cycling temperature profiles. The planar heterojunction and quantum wells have lattice matching without interfacial defects, and exhibit strong thermal stability. Type I band alignment at the n = 2/n = 3 heterojunction is confirmed by both computation and optical studies. In conclusion, this study opens a new direction for the development of sophisticated perovskite heterojunction and quantum well devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Ultrastable environment control for the NEID spectrometer: design and performance demonstration

Two key areas of emphasis in contemporary experimental exoplanet science are the detailed characterization of transiting terrestrial planets and the search for Earth analog planets to be targeted by future imaging missions. Both of these pursuits are dependent on an order-of-magnitude improvement in the measurement of stellar radial velocities (RV), setting a requirement on single-measurement instrumental uncertainty of order 10 cm∕s. Achieving such extraordinary precision on a high-resolution spectrometer requires thermomechanically stabilizing the instrument to unprecedented levels. We describe the environment control system (ECS) of the NEID spectrometer, which will be commissioned on the 3.5-m WIYN Telescope at Kitt Peak National Observatory in 2019, and has a performance specification of on-sky RV precision <50 cm/s. Because NEID’s optical table and mounts are made from aluminum, which has a high coefficient of thermal expansion, sub-milliKelvin temperature control is especially critical. NEID inherits its ECS from that of the Habitable-Zone Planet Finder (HPF), but with modifications for improved performance and operation near room temperature. Our full-system stability test shows the NEID system exceeds the already impressive performance of HPF, maintaining vacuum pressures below 10(exp −6) Torr and a root mean square (RMS) temperature stability better than 0.4 mK over 30 days. Our ECS design is fully open-source; the design of our temperature-controlled vacuum chamber has already been made public, and here we release the electrical schematics for our custom temperature monitoring and control system.

Paul Robertson↗

Implementation of FAIR principles in the IPCC: the WGI AR6 Atlas repository

The Sixth Assessment Report (AR6) of the Intergovernmental Panel on Climate Change (IPCC) has adopted the FAIR Guiding Principles. We present the Atlas chapter of Working Group I (WGI) as a test case. We describe the application of the FAIR principles in the Atlas, the challenges faced during its implementation, and those that remain for the future. We introduce the open source repository resulting from this process, including coding (e.g., annotated Jupyter notebooks), data provenance, and some aggregated datasets used in some figures in the Atlas chapter and its interactive companion (the Interactive Atlas), open to scrutiny by the scientific community and the general public. We describe the informal pilot review conducted on this repository to gather recommendations that led to significant improvements. Finally, a working example illustrates the re-use of the repository resources to produce customized regional information, extending the Interactive Atlas products and running the code interactively in a web browser using Jupyter notebooks.

54 ENVIRONMENTAL SCIENCES↗

NRAP-Open-IAM: Generic Aquifer Component Development and Testing

The Generic Aquifer Model calculates the concentrations of dissolved salt and dissolved CO 2 surrounding a leaking legacy well. The Generic Aquifer model can also estimate the size of an “impact plume” where concentration changes exceed user-specified thresholds. The model is a component of NRAP-Open-IAM, an open-source Integrated Assessment Model (IAM) developed by the National Risk Assessment Partnership (NRAP) to perform risk assessment for geologic CO 2 storage. The input parameters were selected to cover a wide range of groundwater aquifers and leakage rates. The generic aquifer model was developed using a generative adversarial deep learning network, trained using a large synthetic dataset of STOMP multiphase flow simulations. The deep learning model predictions of dissolved salt and dissolved CO 2 in the aquifer compare well to the original STOMP simulation results. The extent of aquifer impacted by leaking CO 2 or brine is calculated using a user-defined mass fraction threshold. The aquifer impact volumes calculated based on STOMP simulation results compare well to those calculated based on the deep learning model. In a provided python script, gridded observation results from the generic aquifer component of NRAP-Open-IAM are converted to HDF5 format files for monitoring design with the DREAM code.

54 ENVIRONMENTAL SCIENCES↗

Porogen‐Integrated Rapid Oxidation Enables Structured Mesoporous Metal Oxide Films

Structured metal oxide films have promise in optoelectronics, sensing, energy storage, and catalysis but their uptake is predominately limited due to their long and high‐temperature syntheses. Here, in this study, a self‐assembling polymer is used which can act as a chelating fuel source in a solution combustion reaction to generate highly structured mesoporous aluminum oxide films at <250 °C in a matter of minutes through a process termed porogen‐integrated rapid oxidation (PiRO). The resulting films with thicknesses up to 500 nm show an open‐cell, face‐centered cubic structure of spheroidal pores. Further, an additional ligand can be included to control the self‐assembly step to yield both through‐film ordering or tunable disordering for increased pore volume as confirmed by both grazing incidence small angle X‐ray scattering and ellipsometry. Finally, roll‐to‐roll manufacturing with PiRO is demonstrated on flexible polymeric substrates. The method offers a tunable, scalable, low‐temperature, and lower‐cost method to generate large‐area structured mesoporous metal oxide films.

36 MATERIALS SCIENCE↗

Separation of CO 2 from Flue Gas and Potential for Geologic Sequestration

The objectives of this study were to review various methods reported in the literature for the separation and geologic sequestration of carbon dioxide and evaluate the potential of TVA fossil fuel-burning plant locations for onsite geologic sequestration of CO 2 from stack emissions. Several conventional and nonconventional technologies for the separation of CO 2 from flue gas, including absorption, adsorption, cryogenic distillation, membranes, hydrate formation and dissociation, and ammonia carbonation, have been reviewed in terms of separation mechanisms, flow diagrams, and costs. Most of the technologies that have been reviewed are still at the research and development stage. Critical information needed to assess and compare these technologies is still lacking. In addition, information on some of the technologies that have been tested at a pilot or industrial scale has not been fully disclosed in the open literature. Because of this lack of data, it is difficult to make a critical assessment of each of the separation technologies. Based on limited information, it was concluded that the most promising methods are membrane separation and the Mitsubishi process for chemical absorption. Both processes involve separating CO 2 at high temperature, minimizing the cost for cooling prior to separation. Physical and chemical geologic formations of CO 2 were also reviewed. It was concluded that due to the geologic time scale of CO 2 sequestration periods, relatively safe conditions, general proximity to CO 2 sources, and extensive knowledge of underground conditions, sequestration of CO 2 in underground aquifers and coal beds is a very promising method of mitigating greenhouse gas emissions. The cost is predicted to be relatively low and the suitable sites are numerous for this application, with many of these sites located close to the plants.

20 FOSSIL-FUELED POWER PLANTS↗

Progress toward Accelogic compression in ROOT

For the last 7 years, Accelogic pioneered and perfected a radically new theory of numerical computing codenamed “Compressive Computing”, which has an extremely profound impact on real-world computer science [1]. At the core of this new theory is the discovery of one of its fundamental theorems which states that, under very general conditions, the vast majority (typically between 70% and 80%) of the bits used in modern large-scale numerical computations are absolutely irrelevant for the accuracy of the end result. This theory of Compressive Computing provides mechanisms able to identify (with high intelligence and surgical accuracy) the number of bits (i.e., the precision) that can be used to represent numbers without affecting the substance of the end results, as they are computed and vary in real time. The bottom-line outcome will be to provide state-of-the-art compression algorithms --and accompanying software libraries-- able to surpass the performance of the compression engines currently available in the ROOT [7] framework. The resulting technology has the capability to enable substantial economic and operational gains (including speedup) for High Energy and Nuclear Physics data storage/analysis. In our initial studies, a factor of nearly x4 (3.9) compression was achieved with RHIC/STAR data where ROOT compression managed only x1.4 [6].As a collaboration of experimental scientists, private industry, and the ROOT Team, our aim is to capitalize on the substantial success delivered by the initial effort and produce a robust technology properly packaged as an open-source tool that could be used by virtually every experiment around the world as means for improving data management and accessibility.In this contribution, we will present our efforts integrating our concepts of “functionally lossless compression” within the ROOT framework implementation, with the purpose of producing a basic solution readily integrated into HENP applications. We will also present our progress applying this compression through realistic examples of analysis from both the STAR and CMS experiments.

Canal, Ph.↗

Computational studies of impurity migration during induction stirring of molten uranium

Understanding and controlling impurity behavior in actinide metal casting processes are foundational for efficient part production yet remain major challenges for researchers and industry. To help provide insight regarding impurity distribution during actinide metal casting, we have developed computational fluid dynamics (CFD) models for a laboratory-scale system using commercial and open-source code. Multiple simulation frameworks allow for improved confidence in the resulting outputs, while taking advantage of the maturity and convenience offered by commercial platforms and simultaneously maintaining the transparency and flexibility often provided by open-source software. Here, we describe multiple experiment-informed models designed to simulate a specific laboratory system in which uranium melt, containing a known starting concentration of carbon impurity, is electromagnetically stirred in an induction furnace. Here, the goal of the simulations is to predict the motion of uranium carbide microparticles in the velocity field of the melt. Prior to simulating the uranium-carbon system, numerical models were validated using a previously published nonradioactive experimental system. Effects of the size and shape of impurity particles in the models were investigated and agree with experimental findings. Simulation of smaller particles (< 50 µm) shows more homogenous distribution throughout the stirred melt. With increased particle size (100 µm), the body forces, which include the buoyancy force, dominate over the drag force, causing larger particles to move toward the crucible walls and upward in the system.

36 MATERIALS SCIENCE↗

The X-ray Focusing System at the Time-Resolved AMO Instrument

The emergence of X-ray Free Electron Lasers (XFELs) in recent years has opened up new fields of research, with the merging of short wavelengths and ultrafast timescales. As XFEL facilities including the Linac Coherent Light Source (LCLS) have matured, there is renewed interest in pushing the performance boundaries of experimental endstations, as well as improving ease of operation for experiments. One of the major areas of improvement is that of X-ray micro- and nano-focusing. The focus quality is directly linked to the peak intensity at the interaction point with a sample, and is especially important for intensity-dependent (e.g. x-ray pump) studies and imaging efforts such as single particle imaging.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Building heights and urban canopy parameters for urban modeling

GLObal Building heights for Urban Studies (UT-GLOBUS) is a random forest model based framework that provides a level-of-detail-1 (LoD-1) building height dataset. The primary objective of UT-GLOBUS is not to precisely predict the height and footprint of individual buildings, but rather to offer a functional framework for generating building level information using open-source datasets for modeling applications. Specifically, UT-GLOBUS is tailored to meet the requirements of deriving urban canopy parameters (UCPs) for the multi-layer model within the Weather Research and Forecasting (WRF) model and building heights for the SOLWEIG and SUEWS model. Building-level data is accessible in vector file format (GeoPackage: .gpkg), which can be converted into raster file format (geoTIFF). The vector files employ the Universal Transverse Mercator (UTM) projection. The vector files are compatible with GIS platforms like QGIS and ArcGIS, and can be imported for analysis using programming languages such as Python. We are also providing UCPs required by the multi-layer urban model in the urban WRF in binary file format. Additionally, we provide the urban fractions calculated using ESA world cover dataset (https://esa-worldcover.org/en) for WRF model in binary file format. These binary files can be directly incorporated into the WRF pre-processing system (WPS).

54 ENVIRONMENTAL SCIENCES↗

Community Extreme Tonnage User Service (CETUS): A 5000 Ton Open Research Facility in the United States

Large sample volume 5000 ton multi-anvil presses have contributed to the exploration of deep Earth and planetary interiors, synthesis of ultra-hard and other novel materials, and serve as a sample complement to pressure and temperature regimes already attainable by diamond anvil cell experiments. However, no such facility exists on the North American continent. We propose the establishment of an open user facility for COMPRES members and the entire research community, with the unique capability of a 5000 ton (or more) press, supported by a host of extant co-located experimental and analytical laboratories and research staff. We offer wide range of complementary and/or preparatory experimental options. Any required synthesis of materials or follow up experiments can be carried out controlled atmosphere furnaces, piston cylinders, multi-anvil, or experimental impact apparatus. Additionally, our division houses two machine shops that would facilitate any modification or custom work necessary for development of CETUS, one for general fabrication and one located specifically within our experimental facilities. We also have a general sample preparation laboratory, specifically for experimental samples, that allows users to quickly and easily prepare samples for ebeam analyses and more. A service we can offer to COMPRES community members in general, and CETUS visiting users specifically, is a multitude of analytical instrumentation literally steps away from the experimental laboratories. This year we will be pursuing site funding of our laboratories through NASA's Planetary Science Directorate, which should result in substantial cost savings to all visiting users, and supports our mission of interagency cooperation for the enhancement of science for all (see companion PSAMS abstract). The PI is in a unique position as an employee of Jacobs Technology to draw funding from multiple sources, including those from industry and commerce. We submitted a Planetary Major Equipment proposal to the NASA Emerging Worlds solicitation for the full cost of a press, with competitive bids submitted from Sumitomo, Rockland Research, and Voggenreiter. Additional funding is currently being sought from industry sources through the Strategic Partnerships Office at NASA JSC, External Pursuits Program Office on the JETS contract, and Jacobs corporate in the United States. Internal funding is available for JETS contract personnel to travel to large press locations worldwide to study set-up and operations. We also anticipate a fortuitous cost savings in installation of the large press because plans are already underway for major renovations to the entire experimental petrology suite within the next 2 years in order to accommodate our growing user base. Our focus as contract staff is on serving the scientific needs of our users and collaborators. We are seeking community expert input on multiple aspects of this proposed facility, such as the press type and design, access management, immediate projects, and future innovation initiatives.

Danielson, L.↗

N-dependent dynamics of root growth and nitrate and ammonium uptake are altered by the bacterium Herbaspirillum seropedicae in the cereal model Brachypodium distachyon

Nitrogen (N) fixation in cereals by root-associated bacteria is a promising solution for reducing use of chemical N fertilizers in agriculture. However, plant and bacterial responses are unpredictable across environments. We hypothesized that cereal responses to N-fixing bacteria are dynamic, depending on N supply and time. To quantify the dynamics, a gnotobiotic, fabricated ecosystem (EcoFAB) was adapted to analyse N mass balance, to image shoot and root growth, and to measure gene expression of Brachypodium distachyon inoculated with the N-fixing bacterium Herbaspirillum seropedicae. Phenotyping throughput of EcoFAB-N was 25–30 plants h -1 with open software and imaging systems. Herbaspirillum seropedicae inoculation of B. distachyon shifted root and shoot growth, nitrate versus ammonium uptake, and gene expression with time; directions and magnitude depended on N availability. Primary roots were longer and root hairs shorter regardless of N, with stronger changes at low N. At higher N, H. seropedicae provided 11% of the total plant N that came from sources other than the seed or the nutrient solution. The time-resolved phenotypic and molecular data point to distinct modes of action: at 5 mM NH 4 NO 3 the benefit appears through N fixation, while at 0.5 mM NH 4 NO 3 the mechanism appears to be plant physiological, with H. seropedicae promoting uptake of N from the root medium.Future work could fine-tune plant and root-associated microorganisms to growth and nutrient dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

ORT: a workflow linking genome-scale metabolic models with reactive transport codes

Abstract Motivation Nutrient and contaminant behavior in the subsurface are governed by multiple coupled hydrobiogeochemical processes which occur across different temporal and spatial scales. Accurate description of macroscopic system behavior requires accounting for the effects of microscopic and especially microbial processes. Microbial processes mediate precipitation and dissolution and change aqueous geochemistry, all of which impacts macroscopic system behavior. As ‘omics data describing microbial processes is increasingly affordable and available, novel methods for using this data quickly and effectively for improved ecosystem models are needed. Results We propose a workflow (‘Omics to Reactive Transport—ORT) for utilizing metagenomic and environmental data to describe the effect of microbiological processes in macroscopic reactive transport models. This workflow utilizes and couples two open-source software packages: KBase (a software platform for systems biology) and PFLOTRAN (a reactive transport modeling code). We describe the architecture of ORT and demonstrate an implementation using metagenomic and geochemical data from a river system. Our demonstration uses microbiological drivers of nitrification and denitrification to predict nitrogen cycling patterns which agree with those provided with generalized stoichiometries. While our example uses data from a single measurement, our workflow can be applied to spatiotemporal metagenomic datasets to allow for iterative coupling between KBase and PFLOTRAN. Availability and implementation Interactive models available at https://pflotranmodeling.paf.subsurfaceinsights.com/pflotran-simple-model/. Microbiological data available at NCBI via BioProject ID PRJNA576070. ORT Python code available at https://github.com/subsurfaceinsights/ort-kbase-to-pflotran. KBase narrative available at https://narrative.kbase.us/narrative/71260 or static narrative (no login required) at https://kbase.us/n/71260/258. Supplementary information Supplementary data are available at Bioinformatics online.

54 ENVIRONMENTAL SCIENCES↗

Improved damage tolerance of SiC-based nuclear fuel cladding with novel multi-layered SiC coating design at 1200 °C

Continuous SiC fibre reinforced SiC matrix composites (SiC f -SiC m ) with monolithic SiC outer coatings are considered as a damage-tolerant cladding design for loss of coolant accident (LOCA) conditions in light water reactors. However, monolithic SiC coatings are brittle and prone to catastrophic failure. In this study, a SiC f -SiC m cladding with a novel multi-layer SiC outer coating (11 sub-layers, ∼260 µm in total thickness) was investigated under C-ring compression at room temperature and 1200 °C in argon environment. Real-time synchrotron X-ray computed tomography (XCT) was employed to capture crack initiation and propagation processes. Compared to conventional monolithic SiC outer coatings, the multi-layer coating structure facilitated crack deflection and bifurcation enhancing its damage tolerance at both temperatures. Despite pre-existing surface cracks, claddings exhibited stable mechanical-performance at both temperatures. These initial cracks did not critically affect the failure processes as they were not aligned with the maximum stress direction. Furthermore, the microstructure, distribution of residual stresses, and local properties of individual components in the material were thoroughly characterized, and compared with open literature on conventional claddings with monolithic outer coatings. These results provide new insights into the failure mechanisms of multi-layer SiC coatings and offer guidance for the future design of accident-tolerant nuclear fuel claddings.

36 - MATERIALS SCIENCE↗

Cooperative Research and Development Agreement between National Energy Technology Laboratory and Gas Technology Institute (Abstract)

Hydrogen has the potential to play an important role in decarbonizing energy-intensive sectors, and credible and open-source protocols are needed to vet the environmental credibility of a specific production pathway, given the variability even among the same technologies. Stakeholders and markets lack consistent, transparent, technical tools and protocols to assess the carbon intensity of hydrogen production at the asset level. Gas Technology Institute (GTI) and S&P Global Platts have launched the Open Hydrogen Initiative (OHI), a new collaboration focused on brining industry within the hydrogen marketplace together to provide further transparency into the environmental greenhouse gas (GHG) impact of hydrogen production. As part of this initiative, GTI has invited NETL to participate in the effort because of NETL’s deep expertise and capabilities in Life Cycle Analysis. Therefore, NETL is joining forces with the Gas Technology Institute (GTI) to build a measurement tool, accompanying protocols, and confidence score of the quality of the measurement. This CRADA effort provides the technical research collaboration support with GTI that will be used in the broader Open Hydrogen Initiative that can provide stakeholders the technical tools and protocols to decarbonize energyintensive sectors.

08 HYDROGEN↗