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At least 235 records · Page 13

Implementation of a state of the art automated system for the production of cloud/water vapor motion winds from geostationary satellites

The thrust of the proposed effort under this contract is aimed at improving techniques to track water vapor data in sequences of imagery from geostationary satellites. In regards to this task, significant testing, evaluation, and progress was accomplished during this period. Sets of winds derived from Meteosat data were routinely produced during Atlantic hurricane events in the 1993 season. These wind sets were delivered via Internet in real time to the Hurricane Research Division in Miami for their evaluation in a track forecast model. For eighteen cases in which 72-hour forecasts were produced, thirteen resulted in track forecast improvements (some quite significant). In addition, quality-controlled Meteosat water vapor winds produced by NESDIS were validated against rawinsondes, yielding an 8 m/s RMS. This figure is comparable to upper-level cloud drift wind accuracies. Given the complementary horizontal coverage in cloud-free areas, we believe that water vapor vectors can supplement cloud-drift wind information to provide good full-disk coverage of the upper tropospheric flow. The impact of these winds on numerical analysis and forecasts will be tested in the next reporting period.

Velden, Christopher S.↗

A Framework for Addressing Hydropower Modeling Gaps in Electric Grid Planning and Operational Studies [Slides]

Realistic representation of hydropower in power system planning and operation studies is extremely important as it helps in avoiding under/over-estimation of the services the hydro power units can provide. A framework and tools have been developed to account for hydrological conditions and modify power system models accordingly. For example, HyDat – data and AI driven platform, that provides that data required for editing the power system model files Collaborative effort with V&R Energy. Also, development of POM based tools have been performed, a) Tool1: editing .raw files with realistic current and maximum hydrogeneration and redispatch of other units, and b) Tool2: Editing .dyr files to represent water head, current and maximum generation. Finally the framework, HASP framework combines HyDat and V&R energy tools to produce modified power system model files. Key Take-away points from contingency analysis studies include a) the number of critical contingencies increases as the water levels are reduced (70%>75%>80%), and b) both the extent and the quality of dynamic response of the Hydropower unit is different with varying water head levels.

13 HYDRO ENERGY↗

Discovery of Graphene-Water Membrane Structure: Toward High-Quality Graphene Process

It is widely accepted that solid-state membranes are indispensable media for the graphene process, particularly transfer procedures. But these membranes inevitably bring contaminations and residues to the transferred graphene and consequently compromise the material quality. This study reports a newly observed free-standing graphene-water membrane structure, which replaces the conventional solid-state supporting media with liquid film to sustain the graphene integrity and continuity. Experimental observation, theoretical model, and molecular dynamics simulations consistently indicate that the high surface tension of pure water and its large contact angle with graphene are essential factors for forming such a membrane structure. More interestingly, water surface tension ensures the flatness of graphene layers and renders high transfer quality on many types of target substrates. This report enriches the understanding of the interactions on reduced dimensional material while rendering an alternative approach for scalable layered material processing with ensured quality for advanced manufacturing.

36 MATERIALS SCIENCE↗

A Comparison of Exact and Model Exchange–Correlation Potentials for Molecules

Accurate exchange–correlation (XC) potentials for three-dimensional systems–via solution of the inverse density functional theory (DFT) problem–are now available to test the quality of DFT approximations. Herein, the exact XC potential for seven molecules–dihydrogen at four different bond-lengths, lithium hydride, water, and ortho-benzyne–are computed from full configuration interaction reference densities. These are compared to model XC potentials from nonlocal (B3LYP, HSE06, SCAN0, and M08-HX) and semilocal/local (SCAN, PBE, and PW92) XC functionals. Whereas for most systems, relative errors in the ground-state densities are O(10 –3 –10 –2 ) , the model XC potentials have much higher errors of O(10 –1 –10 0 ) . Among the model XC functionals, SCAN0 offers the best agreement with the exact XC potential, underlining the significance of satisfying exact conditions as well as including nonlocal effects in XC functionals. This work indicates that tests against the exact XC potential will provide a promising new direction for building more accurate XC functionals for DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Earth Observations for Global Water Security

The combined effects of population growth, increasing demands for water to support agriculture, energy security, and industrial expansion, and the challenges of climate change give rise to an urgent need to carefully monitor and assess trends and variations in water resources. Doing so will ensure that sustainable access to adequate quantities of safe and useable water will serve as a foundation for water security. Both satellite and in situ observations combined with data assimilation and models are needed for effective, integrated monitoring of the water cycle's trends and variability in terms of both quantity and quality. On the basis of a review of existing observational systems, we argue that a new integrated monitoring capability for water security purposes is urgently needed. Furthermore, the components for this capability exist and could be integrated through the cooperation of national observational programmes. The Group on Earth Observations should play a central role in the design, implementation, management and analysis of this system and its products.

Earth↗

Water Management Cost Assessment of CO2 Storage Operations

A three panel poster providing an analysis of treatment of produced waters from potential CO2 storage reservoirs. Selected water treatment technologies are modeled for several formations in five sedimentary basins in the lower 48 states assessing storage costs across a range of water quality present in these potential CO2 storage reservoirs.

Wendt, Anna↗

HarDWR - Harmonized Water Rights Records

A dataset within the Harmonized Database of Western U.S. Water Rights (HarDWR). For a detailed description of the database, please see the meta-record v2.0. Changelog v2.0 - Recalculated based on data sourced from WestDAAT - Changed using a Site ID column to identify unique records to using aa combination of Site ID and Allocation ID - Removed the Water Management Area (WMA) column from the harmonized records. The replacement is a separate file which stores the relationship between allocations and WMAs. This allows for allocations to contribute to water right amounts to multiple WMAs during the subsequent cumulative process. - Added a column describing a water rights legal status - Added "Unspecified" was a water source category - Added an acre-foot (AF) column - Added a column for the classification of the right's owner v1.02 - Added a .RData file to the dataset as a convenience for anyone exploring our code. This is an internal file, and the one referenced in analysis scripts as the data objects are already in R data objects. v1.01 - Updated the names of each file with an ID number less than 3 digits to include leading 0s v1.0 - Initial public release Description Here we present an updated database of Western U.S. water right records. This database provides consistent unique identifiers for each water right record, and a consistent categorization scheme that puts each water right record into one of seven broad use categories. These data were instrumental in conducting a study of the multi-sector dynamics of inter-sectoral water allocation changes though water markets (Grogan et al., *in review*). Specifically, the data were formatted for use as input to a process-based hydrologic model, Water Balance Model (WBM), with a water rights module (Grogan et al., *in review*). While this specific study motivated the development of the database presented here, water management in the U.S. West is a rich area of study (e.g., Anderson and Woosly, 2005; Tidwell, 2014; Null and Prudencio, 2016; Carney et al., 2021) so releasing this database publicly with documentation and usage notes will enable other researchers to do further work on water management in the U.S. West. We produced the water rights database presented here in four main steps: (1) data collection, (2) data quality control, (3) data harmonization, and (4) generation of cumulative water rights curves. Each of steps (1)-(3) had to be completed in order to produce (4), the final product that was used in the modeling exercise in Grogan et al. (*in review*). All data in each step is associated with a spatial unit called a Water Management Area (WMA), which is the unit of water right administration utilized by the state in which the right came from. Steps (2) and (3) required use to make assumptions and interpretation, and to remove records from the raw data collection. We describe each of these assumptions and interpretations below so that other researchers can choose to implement alternative assumptions an interpretation as fits their research aims. Motivation for Changing Data Sources The most significant change has been a switch from collecting the raw water rights directly from each state to using the water rights records presented in WestDAAT, a product of the Water Data Exchange (WaDE) Program under the Western States Water Council (WSWC). One of the main reasons for this is that each state of interest is a member of the WSWC, meaning that WaDE is partially funded by these states, as well as many universities. As WestDAAT is also a database with consistent categorization, it has allowed us to spend less time on data collection and quality control and more time on answering research questions. This has included records from water right sources we had previously not known about when creating v1.0 of this database. The only major downside to utilizing the WestDAAT records as our raw data is that further updates are tied to when WestDAAT is updated, as some states update their public water right records daily. However, as our focus is on cumulative water amounts at the regional scale, it is unlikely most records updates would have a significant effect on our results. The structure of WestDAAT led to several important changes to how HarWR is formatted. The most significant change is that WaDE has calculated a field known as `SiteUUID`, which is a unique identifier for the Point of Diversion (POD), or where the water is drawn from. This separate from `AllocationNativeID`, which is the identifier for the allocation of water, or the amount of water associated with the water right. It should be noted that it is possible for a single site to have multiple allocations associated with it and for an allocation to be able to be extracted from multiple sites. The site-allocation structure has allowed us to adapt a more consistent, and hopefully more realistic, approach in organizing the water right records than we had with HarDWR v1.0. This was incredibly helpful as the raw data from many states had multiple water uses within a single field within a single row of their raw data, and it was not always clear if the first water use was the most important, or simply first alphabetically. WestDAAT has already addressed this data quality issue. Furthermore, with v1.0, when there were multiple records with the same water right ID, we selected the largest volume or flow amount and disregarded the rest. As WestDAAT was already a common structure for disparate data formats, we were better able to identify sites with multiple allocations and, perhaps more importantly, allocations with multiple sites. This is particularly helpful when an allocation has sites which cross WMA boundaries, instead of just assigning the full water amount to a single WMA we are now able to divide the amount of water between the number of relevant WMAs. As it is now possible to identify allocations with water used in multiple WMAs, it is no longer practical to store this information within a single column. Instead the stAllocationToWMATab.csv file was created, which is an allocation by WMA matrix containing the percent Place of Use area overlap with each WMA. We then use this percentage to divide the allocation's flow amount between the given WMAs during the cumulation process to hopefully provide more realistic totals of water use in each area. However, not every state provides areas of water use, so like HarDWR v1.0, a hierarchical decision tree was used to assign each allocation to a WMA. First, if a WMA could be identified based on the allocation ID, then that WMA was used; typically, when available, this applied to the entire state and no further steps were needed. Second was the spatial analysis of Place of Use to WMAs. Third was a spatial analysis of the POD locations to WMAs, with the assumption that allocation's POD is within the WMA it should belong to; if an allocation still had multiple WMAs based on its POD locations, then the allocation's flow amount would be divided equally between all WMAs. The fourth, and final, process was to include water allocations which spatially fell outside of the state WMA boundaries. This could be due to several reasons, such as coordinate errors / imprecision in the POD location, imprecision in the WMA boundaries, or rights attached with features, such as a reservoir, which crosses state boundaries. To include these records, we decided for any POD which was within one kilometer of the state's edge would be assigned to the nearest WMA. Other Changes WestDAAT has Allowed In addition to a more nuanced and consistent method of assigning water right's data to WMAs, there are other benefits gained from using the WestDAAT dataset. Among those is a consistent categorization of a water right's legal status. In HarDWR v1.0, legal status was effectively ignored, which led to many valid concerns about the quality of the database related to the amounts of water the rights allowed to be claimed. The main issue was that rights with legal status' such as "application withdrawn", "non-active", or "cancelled" were included within HarDWR v1.0. These, and other water rights status' which were deemed to not be in use have been removed from this version of the database. Another major change has been the addition of the "unspecified water source category. This is water that can come from either surface water or groundwater, or the source of which is unknown. The addition of this source category brings the total number of categories to three. Due to reviewer feedback, we decided to add the acre-foot (AF) column so that the data may be more applicable to a wider audience. We added the ownerClassification column so that the data may be more applicable to a wider audience. File Descriptions The dataset is a series of various files organized by state sub-directories. In addition, each file begins with the state's name, in case the file is separate from its sub-directory for some reason. After the state name is the text which describes the contents of the file. Here is each file described in detail. Note that st is a placeholder for the state's name. stFullRecords_HarmonizedRights.csv: A file of the complete water records for each state. The column headers for each of this type of file are: state - The name of the state to which the allocations belong to. FIPS - The two digit numeric state ID code. siteID - The site location ID for POD locations. A site may have multiple allocations, which are the actual amount of water which can be drawn. In a simplified hypothetical, a farm stead may have an allocation for "irrigation" and an allocation for "domestic" water use, but the water is drawn from the same pumping equipment. It should be noted that many of the site ID appear to have been added by WaDE, and therefore may not be recognized by a given state's water rights database. allocationID - The allocation ID for the water right. For most states this is the water right ID, and what is recommended to use should a right be looked up on a given state's water rights database. The water amounts associated with these IDs tend to be finer scaled than those associated with siteID. It should be noted that some allocations may be extracted from multiple sites, particularly for larger Places of Use. ownerClassification - A classification of the types of owners for water rights. The most common is `Private` which incorporates a wide range of entities. Several classifications would be grouped into a government category, most of which are for the U.S. Federal Government. These allocations could be listed as "Federal", "United States of America", or as the names of any number of federal agencies. The last major grouping of entities is for "Native American"s. priorityDate - The date we use as the water right priority date for our modeling analysis. This is the legal priority date when it is available. However, for some rights, specifically from California and New Mexico, we used a pseudo priority date (e.g. well completion date or start of well drilling date) when a legal priority date was not available. The most questionable dates come from New Mexico, where the only date associated with certain water right records was the date the allocation was recorded in the database. As the allocation record creation tended to be within a few months of the filing of the application of the water right, from manually double checking the water rights, and our analysis focuses on aggregating water rights on the timescale of years, we determined it was acceptable to use such dates to include as many records as possible. primaryBeneficialUse - From the numerous state water use categories, WaDE categorized them into 21 categories WestDAAT. This column is the original WaDE category for the primary water use at the PoD site. allocationBeneficialUse - From the numerous state water use categories, WaDE categorized them into 21 categories for WestDAAT. This column is the original WaDE category

Economics↗

On the use of air temperature and precipitation as surrogate predictors in soil respiration modelling

Soil respiration (R S ), the soil-to-atmosphere CO 2 flux that is a major component of the global carbon cycle, is strongly influenced by local soil temperature (T soil ) and water content (SWC). Regional to global-scale R S modelling thus requires this information at local scales, but few high-quality, wall-to-wall (global) T soil and SWC data exist. As a result, such modelling efforts commonly use air temperature (T air ) and monthly precipitation (P m ) as surrogate predictors, but their site-scale accuracy and potential bias are unknown. In this report we used monthly data from 880 sites across a wide variety of different environmental conditions (i.e., climate, ecosystem type, elevation, vegetation leaf habit and drainage conditions) to determine the suitability of T air as a surrogate for T soil , and data from 507 sites to examine the suitability of P m as a surrogate for SWC. Site-specific linear and second-order exponential non-linear models were compared using model evaluation metrics (i.e., slope, p-value of slope, root mean square error [RMSE], index of agreement and model efficiency). We found that T soil and T air are highly correlated and explain similar R S variability. In contrast, P m is not a good surrogate for SWC, even though P m explains a similar amount of R S variability to SWC. The wide variability in the site-specific relationships between R S and SWC means that no single relationship can be used for large-scale modelling. The results from this study support the use of T air in continental-to-global scale R S models, and highlight the urgent need for continental-to-global scale SWC datasets for the modelling and evaluation of future soil carbon dynamics under global climate change.

54 ENVIRONMENTAL SCIENCES↗

Retrieval of Precipitation Profiles from Multiresolution, Multifrequency, Active and Passive Microwave Observations

In this study, a technique for estimating vertical profiles of precipitation from multifrequency, multiresolution active and passive microwave observations is investigated using both simulated and airborne data. The technique is applicable to the Tropical Rainfall Measuring Mission (TRMM) satellite multi-frequency active and passive observations. These observations are characterized by various spatial and sampling resolutions. This makes the retrieval problem mathematically more difficult and ill-determined because the quality of information decreases with decreasing resolution. A model that, given reflectivity profiles and a small set of parameters (including the cloud water content, the intercept drop size distribution, and a variable describing the frozen hydrometeor properties), simulates high-resolution brightness temperatures is used. The high-resolution simulated brightness temperatures are convolved at the real sensor resolution. An optimal estimation procedure is used to minimize the differences between simulated and observed brightness temperatures. The retrieval technique is investigated using cloud model synthetic and airborne data from the Fourth Convection And Moisture Experiment. Simulated high-resolution brightness temperatures and reflectivities and airborne observation strong are convolved at the resolution of the TRMM instruments and retrievals are performed and analyzed relative to the reference data used in observations synthesis. An illustration of the possible use of the technique in satellite rainfall estimation is presented through an application to TRMM data. The study suggests improvements in combined active and passive retrievals even when the instruments resolutions are significantly different. Future work needs to better quantify the retrievals performance, especially in connection with satellite applications, and the uncertainty of the models used in retrieval.

Grecu, Mircea↗

2003 NASA Faculty Fellowship Program at Glenn Research Center

The Office of Education at NASA Headquarters provides overall policy and direction for the NASA Faculty Fellowship Program (NFFP). The American Society for Engineering Education (ASEE) and the Universities Space Research Association (USRA) have joined in partnership to recruit participants, accept applications from a broad range of participants, and provide overall evaluation of the NFFP. The NASA Centers, through their University Affairs Officers, develop and operate the experiential part of the program. In concert with co-directing universities and the Centers, Fellows are selected and provided the actual research experiences. This report summarizes the 2003 session conducted at the Glenn Research Center (GRC).Research topics covered a variety of areas including, but not limited to, biological sensors, modeling of biological fluid systems, electronic circuits, ceramics and coatings, unsteady probablistic analysis and aerodynamics, gas turbines, environmental monitoring systems for water quality, air quality, gaseous and particulate emissions, bearings for flywheel energy storage, shape memory alloys,photonic interrogation and nanoprocesses,carbon nanotubes, polymer synthesis for fuel cells, aviation communications, algorithm development and RESPlan Database.

Prahl, Joseph M.↗

Integration of Omics into a New Comprehensive Rate Law for Competitive Terminal Electron-Accepting Processes in Reactive Transport Models: Application to N, Fe, S, and Contaminant Transformations in Stream and Wetland Sediments

Surface waters represent important sources of alternate energy and drinking water in the United States, and characterizing the biogeochemical processes that affect surface water quality is relevant to the DOE-BER mission. Sediment biogeochemical processes regulate the release of carbon (C), nutrients, and contaminants to surface waters and thus influence water quality. Sediment biogeochemical processes are dynamic and affected by the deposition and remobilization of solid material and changes in environmental conditions driven by water discharge variations. Wetlands are important natural filters of surface waters which may either trap, metabolize, or mobilize nutrients and contaminants. Despite their importance, biogeochemical processes regulating nutrient and contaminant release and C transformation in stream and wetland sediments cannot be predicted accurately by current mathematical models. These reactive transport models largely rely on detectable changes in geochemical conditions to activate metabolic processes, do not accurately account for the competition between microbial processes, and poorly constrain effects of hydrological perturbations on biogeochemical processes. In this BER-SBR exploratory project, metagenomic and geochemical signatures were combined to identify microbially-mediated redox processes in anaerobic stream and wetland sediments from the Savannah River Site (SRS, ANL SFA) and East Fork Poplar Creek (EFPC, ORNL SFA) that play important roles in C, uranium (U), and mercury (Hg) transformations. In addition, sediment incubations were conducted to examine the competition between anaerobic respiration processes Finally, new rate laws were developed for reactive transport models that rely on complementary metagenomic and geochemical signatures to identify the underlying anaerobic microbial processes in stream and wetland sediments, describe the competition between the dominant metabolic processes involved in nutrient release and U and Hg mobilization, and more accurately quantify carbon transformation and the response of microbial processes to changes in redox conditions associated with hydrological forcing. These rate laws were optimized in batch reactors with SRS wetland sediments, where iron and sulfate reduction dominate. Anaerobic carbon remineralization processes followed the expected thermodynamic sequence of microbial respiration with depth in both sediments, except that geochemical signals indicated that sulfate reduction was inactive in EFPC sediments and moderate in SRS wetland sediments. Estimates indicated that microbial iron reduction contributed to at least half of the production of reduced iron in these sediments. Incubations demonstrated that nitrate reduction, denitrification, and dissimilatory nitrate reduction to ammonium were active in the natural EFPC sediment and activated upon nitrate amendment in these nitrate-rich sediments. In turn, these processes were outcompeted by the addition of either iron oxides or sulfate as alternative terminal electron acceptors. Although geochemical products of sulfate reduction were not detected in the incubations, the abundance of sulfate reduction genes increased with depth in the sediment and was equally more pronounced in treatments amended with either iron oxides or sulfate. Simultaneously, anaerobic sulfide oxidizing bacteria coupling sulfide oxidation to DNRA (and not conventional denitrification) were apparently enriched over time, regardless of the treatments. These findings indicate that sulfate reduction is important in freshwater stream sediments and probably catalyzed by a cryptic sulfur cycle involving nitrogen species, in which the sulfur products from sulfate reduction are immediately removed by side reactions and not detectable by geochemical measurements alone. Similar experiments in SRS sediments, however, demonstrated little interaction between nitrogen and sulfur cycling microorganisms. Sulfate reduction was impacted by the addition of more thermodynamically favorable electron acceptors, suggesting either that iron-reducing microorganisms outcompeted sulfate-reducing microorganisms for organic substrate, depleting the stock of electron donor available for sulfate reduction, or that the cryptic sulfur cycle was shunted by the precipitation of FeS generated as a result of the abiotic reduction of iron oxides by dissolved sulfide. A diagnostic modeling exercise was conducted to further investigate the competition between terminal electron accepting processes. As conventional kinetic models typically do not account for cryptic cycles and used inaccurate formulations to describe competition between microbial communities, new metabolic rate laws were developed that explicitly express the electron acceptor-specific enzyme of each energetically favorable metabolic process based on gene abundance detected in the incubations. The model was tested with the sediment slurry incubation data to determine whether substrate competition could explain the decrease in sulfate reduction observed in the presence of iron oxide competitor. The model was able to reproduce geochemical concentrations really well in each treatment once the model was calibrated with the unamended control, suggesting that microbial competition was indeed driven by thermodynamic considerations. Overall, carbon remineralization processes and rates will be reproduced much more realistically with the new metabolic rate laws.

54 ENVIRONMENTAL SCIENCES↗

Riparian vegetation shade restoration and loss effects on recent and future stream temperatures

River temperatures are expected to increase this century harming species requiring cold-water habitat unless restoration activities protect or improve habitat availability. Local shading by riparian vegetation can cool water temperatures, but uncertainty exists over the scaling of this local effect to larger spatial extents. Here, we evaluate this issue using a regional spatial stream network temperature model with covariates representing shade effects to predict mean August stream temperatures across 78,195 km of tributaries flowing into the Columbia River in the northwestern United States. We evaluate nine scenarios predicting stream temperatures for three riparian shade conditions (current, restored, and no riparian vegetation) within three different climate periods (2000s, 2040s, and 2080s). Results suggest riparian shade restoration (2000s climate) could decrease mean August stream temperatures by 0.62°C across the study network. Under the same restored shade conditions, temperature predictions for tributaries at their confluence with the Columbia River range from 0.02 to 2.08°C cooler than under current shade conditions. The climate warming effect predicted for the 2040s and 2080s, however, is greater than the cooling effect from restoring riparian shade. Streams less than 10-m bankfull width cooled more frequently with riparian shade restoration. In Oregon, the proportion of fish habitat for salmon and trout rearing and migration that meet temperature numeric water quality criteria could be increased by 20% under restored shade conditions although net habitat declines may still occur in the future. We conclude riparian vegetation restoration could partially mitigate future warming and help maintain cold-water habitats that function as thermal refuges if implemented strategically.

54 ENVIRONMENTAL SCIENCES↗

Remote Sensing and Modeling for Improving Operational Aquatic Plant Management

The California Sacramento-San Joaquin River Delta is the hub for California’s water supply, conveying water from Northern to Southern California agriculture and communities while supporting important ecosystem services, agriculture, and communities in the Delta. Changes in climate, long-term drought, water quality changes, and expansion of invasive aquatic plants threatens ecosystems, impedes ecosystem restoration, and is economically, environmentally, and sociologically detrimental to the San Francisco Bay/California Delta complex. NASA Ames Research Center and the USDA-ARS partnered with the State of California and local governments to develop science-based, adaptive-management strategies for the Sacramento-San Joaquin Delta. The project combines science, operations, and economics related to integrated management scenarios for aquatic weeds to help land and waterway managers make science-informed decisions regarding management and outcomes. The team provides a comprehensive understanding of agricultural and urban land use in the Delta and the major water sheds (San Joaquin/Sacramento) supplying the Delta and interaction with drought and climate impacts on the environment, water quality, and weed growth. The team recommends conservation and modified land-use practices and aids local Delta stakeholders in developing management strategies. New remote sensing tools have been developed to enhance ability to assess conditions, inform decision support tools, and monitor management practices. Science gaps in understanding how native and invasive plants respond to altered environmental conditions are being filled and provide critical biological response parameters for Delta-SWAT simulation modeling. Operational agencies such as the California Department of Boating and Waterways provide testing and act as initial adopter of decision support tools. Methods developed by the project can become routine land and water management tools in complex river delta systems.

Agriculture↗

Predicting lake surface water phosphorus dynamics using process-guided machine learning

Phosphorus (P) loading to lakes is degrading the quality and usability of water globally. Accurate predictions of lake P dynamics are needed to understand whole-ecosystem P budgets, as well as the consequences of changing lake P concentrations for water quality. However, complex biophysical processes within lakes, along with limited observational data, challenge our capacity to reproduce short-term lake dynamics needed for water quality predictions, as well as long-term dynamics needed to understand broad scale controls over lake P. Here we use an emerging paradigm in modeling, process-guided machine learning (PGML), to produce a phosphorus budget for Lake Mendota (Wisconsin, USA) and to accurately predict epilimnetic phosphorus over a time range of days to decades. In our implementation of PGML, which we term a Process-Guided Recurrent Neural Network (PGRNN), we combine a process-based model for lake P with a recurrent neural network, and then constrain the predictions with ecological principles. We test independently the process-based model, the recurrent neural network, and the PGRNN to evaluate the overall approach. The process-based model accounted for most of the observed pattern in lake P; however it missed the long-term trend in lake P and had the worst performance in predicting winter and summer P in surface waters. The root mean square error (RMSE) for the process-based model, the recurrent neural network, and the PGRNN was 33.0 μg P L -1 , 22.7 μg P L -1 , and 20.7 μg P L -1 , respectively. All models performed better during summer, with RMSE values for the three models (same order) equal to 14.3 μg P L -1 , 10.9 μg P L -1 , and 10.7 μg P L -1 . Although the PGRNN had only marginally better RMSE during summer, it had lower bias and reproduced long-term decreases in lake P missed by the other two models. For all seasons and all years, the recurrent neural network had better predictions than process alone, with root mean square error (RMSE) of 23.8 μg P L -1 and 28.0 μg P L -1 , respectively. The output of PGRNN indicated that new processes related to water temperature, thermal stratification, and long term changes in external loads are needed to improve the process model. By using ecological knowledge, as well as the information content of complex data, PGML shows promise as a technique for accurate prediction in messy, real-world ecological dynamics, while providing valuable information that can improve our understanding of process.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of the Maximum Soluble Water Recovery from Pretreated Urine Brines in Low Earth Orbit

The Urine Processor Assembly (UPA) on the International Space Station recovers water from pretreated urine by thin-film, vacuum compression distillation (VCD). A number of iterative improvements to the distiller assembly (DA) have enabled increases in on-orbit water recovery and improved distillate water quality at on-orbit recoveries up to 87% by volume relative to the volume of pretreated urine. The phosphoric acid-based pretreatment formulation has enabled these higher recoveries on-orbit since May of 2016. Application of simple empirical chemistry models have allowed water recovery of sulfuric-acid pretreated urine from the Russian Orbiting segment to be distilled with phosphoric acid pretreated urine from the U.S. Orbiting Segment. Returned liquid brine from brine filters in the UPA brine loop have enabled empirical measurement of gypsum solubility as a function of recovery, conductivity, or mass density in the real brines of ISS. Calculations of maximum soluble recovery, MSR, are based on preventing the precipitation of gypsum, which is the first mineral to precipitate for both types of pretreated urine. A statistical urine model of urine composition provides an estimate of worst-case urine from a crew of three during one year of operations on ISS. The MSR is defined based on the worst-case concentrations of urinary calcium and urinary sulfate that are pretreated, pooled, and distilled. The potential to increase water recoveries above 87% without gypsum precipitation are evaluated. The potential benefits and costs of the addition of a conductivity sensor or a Coriolis mass flow meter to the brine loop are evaluated.

Dean L Muirhead↗

Measurements of the Downward Longwave Radiation Spectrum over the Antarctic Plateau and Comparisons with a Line-by-Line Radiative Transfer Model for Clear Skies

A 1-year field program was conducted at South Pole Station in 1992 to measure the downward infrared radiance spectrum at a resolution of 1/ cm over the spectral range 550-1667 cm-'. The atmosphere over the Antarctic Plateau is the coldest and driest on Earth, where in winter, surface temperatures average about -60 C, the total column water vapor is as low as 300 pm of precipitable water, and the clear-sky downward longwave flux is usually less than 80 W/sq m. Three clear-sky test cases are selected, one each for summer, winter, and spring, for which high- quality radiance data are available.as well as ancillary data to construct model atmospheres from radiosondes, ozonesondes, and other measurements. The model atmospheres are used in conjunction with the line-by-line radiative transfer model (LBLRTM) to compare model calculations with the spectral radiance measurements. The high-resolution calculations of LBLRTM (approx. = 0.001/ cm) are matched to the lower-resolution measurements (1/ cm) by adjusting their spectral resolution and by applying a correction for the finite field of view of the interferometer. In summer the uncertainties in temperature and water vapor profiles dominate the radiance error in the LBLRTM calculations. In winter the uncertainty in viewing zenith angle becomes important as well as the choice of atmospheric levels in the strong near-surface temperature inversion. The spectral radiance calculated for each of the three test cases generally agrees with that measured, to within twice the total estimated radiance error, thus validating LBLRTM to this level of accuracy for Antarctic conditions. However, the discrepancy exceeds twice the estimated error in the gaps between spectral lines in the region 1250-1500/ cm, where emission is dominated by the foreign-broadened water vapor continuum.

Walden, Von P.↗

Are we modeling the properties of unconventional shales correctly?

Technological advancements have led to impressive growth in hydrocarbon (HC) production from unconventional shale reservoirs. However, major limiting factors in shale gas development are i) low recovery of gas in place (<20%), (ii) a rapid decline in well productivity, iii) release of contaminants, despite the use of advanced hydraulic fracturing fluids and multiple fracturing stages. This is mainly due to a lack of understanding of the nanoscale physicochemical properties of shales, especially that of kerogen, the macromolecule that is not only the source of the majority of the HC’s in shales but also holds most of the HC’s in adsorbed state. Over the last few years, a large number of studies have been published on simulating the physicochemical properties of shale utilizing molecular models of kerogen. However, the molecular models of kerogen input into these simulations are based on the kerogen “type” derived from a very limited number of shale samples. In this paper, we examine the variations that can exist in kerogen structure within a particular kerogen “type” across different shale basins and single shale basin at similar thermal maturity levels. We propose that using kerogen “type” based structural models for molecular simulations could lead to inaccurate estimation of HC reserves, HC recovery, HC production, frackability, and quantity and quality of produced water. Our study highlights the need for developing a better classification of kerogen based on its “molecular structure” instead of “type” for a more accurate prediction of physicochemical properties of shales.

04 OIL SHALES AND TAR SANDS↗

Isotherm modeling and techno-economic analysis of a TSA moving bed process using a tetraamine-appended MOF for NGCC applications

Tetraamine-appended metal-organic frameworks (MOF) are a new family of amine-functionalized MOF materials that show potential for CO 2 capture from flue gas conditions relevant to natural gas combined cycle (NGCC) power plants. This work presents isotherm modeling of the tetraamine-appended MOF Mg 2 (dobpdc)(3-4-3)(dobpdc 4- =4,4'-dioxidobiphenyl-3,3'dicarboxylate;3-4-3=N,N'bis(3-aminopropyl)-1,4-diaminobutane), process modeling, scale up, and a techno-economic optimization of a moving bed Temperature Swing Adsorption (TSA) process for carbon capture using this sorbent. This MOF exhibits a unique two-step CO 2 adsorption profile in three different pressure ranges. Thus, arctangent-based logistic functions and, quadratic and Langmuir models were employed to represent such isotherm behavior. The results of the isotherm model show good fitting vs the experimental data with an RMSE of 0.41. Here, to model the carbon capture process, the isotherm model was embedded into a moving bed contactor model, and this was used to simulate a TSA CO 2 capture cycle and evaluate cost-optimal designs considering flue gas from a -650 MWe NGCC power plant. The capital cost model consists of CAPEX correlations for reactors, compressors, ducting, etc., while the operating costs include steam, water, chemicals, and electricity (following NETL's quality guidelines for energy systems studies). A techno-economic optimization of the capture system was performed by using NETL's Framework for the Optimization and Quantification of Uncertainty and Surrogates tool (FOQUS). Results suggest that a moving bed carbon capture system with tetraamine-appended MOF can be competitive compared to conventional MEA solvent-based capture processes for NGCC plants, when a heat recovery efficiency of at least 40% is achieved, and MOF materials can be produced at a cost below -$9/kg.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗