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SALSA_python (SALSython) v1

SALSA_python (Semi-Analytical Leakage Solutions for Aquifers) is a software that computed semi-analytical solutions for hydraulic head and brine leakage in multilayered aquifer–aquitard systems with geologic pressure forcing. It can simulate brine leakage into aquifers in a multi-aquifer-aquitard system with multiple injection and leaky wells. This situation is encountered in underground CO2 storage wherein brine leakage from pressurized reservoirs into aquifers is of concern. SALSA_python calls the original SALSA[1] subroutines in python by using the salsa2.so library. This enables the incorporation and coupling of SALSA computations into existing python-based codes and tools. SALSA_python is available for Linux and Mac operating systems. [1] Cihan, A., Oldenburg, C. M., & Birkholzer, J. T. (2022). Leakage from coexisting geologic forcing and injection-induced pressurization: A semi-analytical solution for multilayered aquifers with multiple wells. Water Resources Research, 58, e2022WR032343.

Bhuvankar, Pramod↗

Extratropical Cloud Feedback Constrained by Cloud Sources and Sinks in Cyclones

Constraining cloud feedback in global climate models (GCMs) using observations is important for establishing accurate predictions of future climate. Uncertainty in shortwave cloud feedback (SW FB ) dominates uncertainty in total cloud feedback. Recent studies show a shift toward more positive extratropical SW FB in the latest generations of GCMs leading to the emergence of very high equilibrium climate sensitivity (ECS). In this study, we use precipitation efficiency and albedo susceptibility to constrain liquid water path (LWP) response to warming and SW FB in the Southern Ocean (SO; 50°–80°S). We analyze precipitation in extratropical cyclones (ECs) to learn about extratropical condensed water sink processes, combined with observations of clouds and moisture convergence, and use the analysis to better understand and constrain SW FB . We utilize a perturbed parameter ensemble (PPE) hosted in the Community Atmosphere Model, version 6 (CAM6), to provide a constraint on SW FB based on observations from Clouds and the Earth’s Radiant Energy System (CERES) and Multisensor Advanced Climatology of LWP (MAC-LWP). We apply Gaussian process regression to emulate the model response to all parameters perturbed in the PPE. Confronting the emulator output with observations provides a new estimated response of Earth to global warming. Furthermore, our new estimates of SO LWP reduce the PPE range by 66%–72%, which results in a shortwave cloud radiative effect estimated range that is 27%–34% less than the PPE range. Observations suggest a more positive SO SW FB than the Community Earth System Model, version 2 (CESM2), and consequently do not reject the high climate sensitivity GCMs emerging from the Coupled Model Intercomparison Project phase 6 (CMIP6).

Atmosphere↗

Data from: "Colonisation of the alpine tundra by trees: alpine neighbours assist late-seral but not early-seral conifer seedlings"

This archive contains data used to support conclusions made in “Colonisation of the alpine tundra by trees: alpine neighbours assist late-seral but not early-seral conifer seedlings”, by Jabis et al., 2020. Data were collected in the alpine field location of the Alpine Treeline Warming Experiment (ATWE), on Niwot Ridge, in the Front Range of the Colorado Rocky Mountains, USA.This package includes survivorship and physiology data for limber pine (Pinus flexilis), Engelmann spruce (Picea engelmannii), and Rocky Mountain snowlover (Chionophila jamesii). Site climate data such as soil moisture and temperature are also included. This data package contains ten comma-separated-values (.csv) files, and two rich-text-format (.rtf) files all compressed within one folder named “Neighbor_data_repository.zip”. Both file types can be opened by text-edit softwares such as TextEdit (Mac) and Notepad (Windows). The files are also compatible with analyses softwares such as R. .csv files can also be opened by Microsoft Excel. Two geospatial datasets are also included in this archive: one keyhole markup language (.kml) file with four points marking the corners of the study site, and a compressed file containing two ESRI shapefiles (.shp). The .kml files can be opened with Google Earth or Google Maps, and the shapefiles can be opened using any geographic information system applications, including the entire ArcGIS suite, and QGIS. -------------------------------------------------------------------------------------------------------------------------------------------------------The elevation mountain treeline is expected to shift upward with climate warming, and seed germination and seedling survival are critical local controls on treeline expansion. Neighboring alpine plants, either through competition for resources or through altering the microclimate, can also affect seedling emergence and survival. We asked whether establishing tree seedlings and an alpine herb are similarly sensitive to alpine plant neighbours under ambient and altered climate. We imposed active heating, watering, and neighbor removal experiments for emerging conifer seedlings and an alpine herb.We compared target plant survival, photosynthetic efficiency, and water use efficiency under ambient and experimental conditions. Picea engelmannii seedlings showed lower survival compared with Pinus flexilis three weeks following neighbour removal, and after 1 year only survived in watered plots. Pinus seedlings responded to neighbour removal by lowering the quantum yield of photosynthesis (ϕPSII). Contrary to expectations from the stress gradient hypothesis, survival was reduced without neighbours near the low-elevation range limit of Chionophila jamesii.

54 ENVIRONMENTAL SCIENCES↗

Geospatial Data from the Alpine Treeline Warming Experiment (ATWE) on Niwot Ridge, Colorado, USA

This is a collection of all GPS- and computer-generated geospatial data specific to the Alpine Treeline Warming Experiment (ATWE), located on Niwot Ridge, Colorado, USA. The experiment ran between 2008 and 2016, and consisted of three sites spread across an elevation gradient. Geospatial data for all three experimental sites and cone/seed collection locations are included in this package. –––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––Geospatial files include cone collection, experimental site, seed trap, and other GPS location/terrain data. File types include ESRI shapefiles, ESRI grid files or Arc/Info binary grids, TIFFs (.tif), and keyhole markup language (.kml) files. Trimble-imported data include plain text files (.txt), Trimble COR (CorelDRAW) files, and Trimble SSF (Standard Storage Format) files. Microsoft Excel (.xlsx) and comma-separated values (.csv) files corresponding to the attribute tables of many files within this package are also included. A complete list of files can be found in this document in the “Data File Organization” section in the included Data User's Guide. Maps are also included in this data package for reference and use. These maps are separated into two categories, 2021 maps and legacy maps, which were made in 2010. Each 2021 map has one copy in portable network graphics (.png) format, and the other in .pdf format. All legacy maps are in .pdf format. .png image files can be opened with any compatible programs, such as Preview (Mac OS) and Photos (Windows). All GIS files were imported into geopackages (.gpkg) using QGIS, and double-checked for compatibility and data/attribute integrity using ESRI ArcGIS Pro. Note that files packaged within geopackages will open in ArcGIS Pro with “main.” preceding each file name, and an extra column named “geom” defining geometry type in the attribute table. The contents of each geospatial file remain intact, unless otherwise stated in “niwot_geospatial_data_list_07012021.pdf/.xlsx”. This list of files can be found as an .xlsx and a .pdf in this archive.As an open-source file format, files within gpkgs (TIFF, shapefiles, ESRI grid or “Arc/Info Binary”) can be read using both QGIS and ArcGIS Pro, and any other geospatial softwares. Text and .csv files can be read using TextEdit/Notepad/any simple text-editing software; .csv’s can also be opened using Microsoft Excel and R. .kml files can be opened using Google Maps or Google Earth, and Trimble files are most compatible with Trimble’s GPS Pathfinder Office software. .xlsx files can be opened using Microsoft Excel. PDFs can be opened using Adobe Acrobat Reader, and any other compatible programs. A selection of original shapefiles within this archive were generated using ArcMap with associated FGDC-standardized metadata (xml file format). We are including these original files because they contain metadata only accessible using ESRI programs at this time, and so that the relationship between shapefiles and xml files is maintained. Individual xml files can be opened (without a GIS-specific program) using TextEdit or Notepad. Since ESRI’s compatibility with FGDC metadata has changed since the generation of these files, many shapefiles will require upgrading to be compatible with ESRI’s latest versions of geospatial software. These details are also noted in the “niwot_geospatial_data_list_07012021” file.

54 ENVIRONMENTAL SCIENCES↗

Data from: "Lab and Field Warming Similarly Advance Germination Date and Limit Germination Rate for High and Low Elevation Provenances of Two Widespread Subalpine Conifers"

This archive contains data used to draw conclusions in “Lab and Field Warming Similarly Advance Germination Date and Limit Germination Rate for High and Low Elevation Provenances of Two Widespread Subalpine Conifers”, by Kueppers et al. 2017. Cone collection and field experiments were conducted on Niwot Ridge, Colorado, with the latter completed within the Alpine Treeline Warming Experiment (ATWE). Laboratory germination experiments were conducted at the University of California Merced. Geospatial files are also provided for additional geographical context.There are four data file formats in this package: comma-separated values (.csv), Microsoft Excel (.xlsx), keyhole markup language (.kml), and ESRI shapefile (.shp). The latter two are geospatial file formats. .csv files can be opened using any simple text editor program such as TextEdit (Mac) and Notepad (Windows), and .xlsx files can be opened using Microsoft Excel or Google Sheets. The .kml file contains coordinate data, and is compatible with Google Earth and Google Maps. ESRI shapefiles (.shp) are compatible with any geospatial software able to read the file type, such as QGIS and ESRI’s ArcGIS Suite. This data user’s guide is available in as a .pdf, and can be opened using software such as Adobe Acrobat Reader.-----------------------------------------------------------------------------------------------------------------------------------Accurately predicting upslope shifts in subalpine tree ranges with warming requires understanding how future forest populations will be affected by climate change, as these are the seed sources for new tree line and alpine populations. Early life history stages are particularly sensitive to climate and are also influenced by genetic variation among populations. We tested the climate sensitivity of germination and initial development for two widely distributed subalpine conifers, using controlled-environment growth chambers with one temperature regime from subalpine forest in the Colorado Rocky Mountains and one 5 °C warmer, and two soil moisture levels. We tracked germination rate and timing, rate of seedling development, and seedling morphology for two seed provenances separated by ~300 m elevation. Warming advanced germination timing and initial seedling development by a total of ~2 weeks, advances comparable to mean differences between provenances. Advances were similar for both provenances and species; however, warming reduced the overall germination rate, as did low soil moisture, only for Picea engelmannii. A three-year field warming and watering experiment planted with the same species and provenances yielded responses qualitatively consistent with the lab trials. Together these experiments indicate that in a warmer, drier climate, P. engelmannii germination, and thus regeneration, could decline, which could lead to declining subalpine forest populations, while Pinus flexilis forest populations could remain robust as a seed source for upslope range shifts.

54 ENVIRONMENTAL SCIENCES↗

Demographic data of Sedum lanceolatum from 2013 to 2014 under a climate manipulation experiment

Demographic data of Sedum lanceolatum under a climate manipulation experiment (heating and watering). Dataset includes one .csv with demographic data for 232 individuals monitored over 2013-2014 which was used, in part, to draw conclusions in "Elevation effects on vital rate sensitivities generate variation in neighbor effects on population growth rate in Sedum lanceolatum" by Herzog et al. (in review). All data was collected under a watering and warming experiment as part of the Alpine Treeline Warming Experiment at Niwot Ridge, Colorado, USA. There are two main data file formats in this archive: comma-separated values (.csv) which can be read using any simple text editor program, such as TextEdit (Mac) and Notepad (Windows). The .pdf data user’s guide can be read using Adobe Acrobat Reader, or any other compatible software.

54 ENVIRONMENTAL SCIENCES↗

NRAP-Open-IAM: NRAP Open Source Integrated Assessment Model

Note: This is the last version (a2.6.1) of NRAP-Open-IAM released during NRAP Phase II in 2022. The latest version of NRAP-Open-IAM is available here: https://edx.netl.doe.gov/dataset/phase-iii-nrap-open-iam NRAP-Open-IAM is an open-source software product that enables quantification of containment effectiveness and leakage risk at storage sites in the context of system uncertainties and variability. NRAP-Open-IAM represents the next-generation in a line of systems-based computational models developed for quantitative geological carbon storage (GCS) risk assessment. The model comprises a set of reduced-order and analytical models of various components of the GCS system, potential leakage pathways, receptors of concern including impact to groundwater resources and the atmosphere, a framework to support stochastic simulation, time stepping, uncertainty quantification, other analytical functionality for scenario and risk-performance evaluation, and a basic graphical user interface to support scenario development, data input simulation definition, and basic post-processing and results display. As the NRAP Open-IAM functionality continues to evolve, we continue to add to its capability to develop quantitative, probabilistic, and time-dependent profiles of the evolution of risk at a GCS site and evaluate the influence of uncertain parameters on uncertainty in predicted risk. It can be used to quantify the dynamics of reservoir saturation plume and pressure-affected area, for evaluation of the area of potential groundwater impact (i.e., Area of Review) and monitoring requirements to support cost and regulatory analysis, and for consideration of different post-injection site care and closure scenarios. This submission contains the current version of NRAP-Open-IAM available for evaluation and testing. To use the NRAP-Open-IAM, download the source code (https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/4c24a3da-3b40-4ffe-9892-c807ae9f8760) then open the NRAP-Open-IAM user's guide (https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/8b27335a-343c-4836-b8a3-3ad0bdc9e669) to read more about the tool. Installation instructions for Windows, Mac, and Linux can be found in the "installers" folder of the extracted NRAP-Open-IAM folder and describe setup of environment (e.g., Python libraries) needed for proper work of the tool. Test of installation can be done by running "python openiam_setup_tests.py" in the "setup" folder. The installation test also runs a test suite to see if the NRAP-Open-IAM has been installed correctly. To run the test suite separately, run "python iam_test.py" in the "test" folder. User's guide: https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/8b27335a-343c-4836-b8a3-3ad0bdc9e669 Developer's guide: https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/3bc6ee7d-609d-4eb6-80ba-fa6130ee0313 Reservoir simulation data used in some examples distributed with NRAP-Open-IAM: - Kimberlina: https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/eb62cece-61b2-4037-9b6d-32407dde2ab8 - Kimberlina (compartmentalized): https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/366f9530-3b32-4b84-affe-ab2df1d9a8b5 - FutureGen 2.0: https://edx.netl.doe.gov/dataset/futuregen-2-0-1008-simulation-reservoir-lookup-table NRAP-Open-IAM GitLab repository: https://gitlab.com/NRAP/OpenIAM Related publications: - Bacon, D., Yonkofski, C., Brown, C., Demirkanli, D. and Whiting, J., 2019. Risk-based post injection site care and monitoring for commercial-scale carbon storage: Reevaluation of the FutureGen 2.0 site using NRAP-Open-IAM and DREAM. International Journal of Greenhouse Gas Control 90: 102784. - Bacon, D. Demirkanli, D., and White, S., 2020. Probabilistic risk-based Area of Review (AoR) determination for a deep-saline carbon storage site. International Journal of Greenhouse Gas Control 102: 103153. - Harp, D., Oldenburg, C., and Pawar, R., 2019. A metric for evaluating conformance robustness during geologic CO2 sequestration operations. International Journal of Greenhouse Gas Control 85: 100-108. - Lackey, G., Vasylkivska, V., Huerta, N., King, S., and Dilmore, R., 2019. Managing well leakage risks at a geologic carbon storage site with many wells, International Journal of Greenhouse Gas Control, 88 :182-194. - Vasylkivska, V., Dilmore, R., Lackey, G., Zhang, Y., King, S., Bacon, D., Chen, B., Mansoor, K., and Harp, D., 2021. NRAP-Open-IAM: A flexible open-source integrated assessment model for geologic carbon storage risk assessment and management, Environmental Modelling & Software, 143: 105114. Presentations: - Chen, B., Harp, D., and Pawar, R., A data assimilation approach (ES-MDA) coupling with NRAP-Open-IAM for quantifying uncertainty reduction in geological CO2 sequestration. AGUFM 2019: T44A-02. - Chen, B., and Harp, D., Improving risk analysis precision for geologic CO2 sequestration by quantifying the uncertainty reduction before and after acquiring monitoring data. 14th Greenhouse Gas Control Technologies Conference, Melbourne, Australia, 2018, pp. 21-26. - Harp, D., National Risk Assessment Partnership Task 2: Containment Assurance. No. LA-UR-19-28654, Los Alamos National Laboratory (LANL), Los Alamos, NM (United States), 2019. - Vasylkivska, V., King, S., Bacon, D., Harp, D., Chen, B., Mansoor, K., Onishi, T., Yang, Y., Zhang, Y., and Keating, E., NRAP-Open-IAM: An open-source integrated assessment model, poster, Mastering the Subsurface Through Technology Innovation, Partnerships and Collaboration: Carbon Storage and Oil and Natural Gas Technologies Review Meeting, Pittsburgh, PA, August 13-16, 2018. - Vasylkivska, V., Lackey, G., King, S., Wentworth, A., Huerta, N., Creason, C., DiGiulio, J., Yang, Y., and Dilmore, R., Long-term risk analysis of a geologic CO2 storage project during the post-injection period, SIAM Conference on Computational Science and Engineering, Spokane, WA, February 25-March 1, 2019. - Vasylkivska, V., Overview of the NRAP-Open-IAM tool for carbon storage (beta release), 2019 Annual NRAP Tool Users Meeting, Pittsburgh, PA, August 27, 2019. - Vasylkivska, V., Bacon, D., Chen, B., Dilmore, R., Harp, D., King, S., Lackey, G., Lindner, E., Liu, G., Mansoor, K. and Zhang, Y., NRAP-Open-IAM: A new, open-source code for integrated assessment of geologic carbon storage containment effectiveness and leakage risk, poster, American Geophysical Union Fall Meeting 2020 (virtual meeting), December 2020. - Vasylkivska, V., NRAP open-source integrated assessment model and relevant application, oral presentation, NRAP workshop "NRAP Tools for Geologic Carbon Storage Risk-Based Decision Making" held in conjunction with Groundwater Protection Council (GWPC) 2021 Annual Forum (virtual meeting), Salt Lake City, UT, September 2021. - Vasylkivska, V., NRAP-Open-IAM: open-source integrated assessment model, digital poster/demonstration, software demonstration session, 2022 Carbon Management Project Review Meeting, August 16, 2022

AoR↗

A Novel Framework to Evaluate the Costs and Potential of Bioenergy in Decarbonization of the U.S. Economy

The long-term strategy of the United States targets reaching economy-wide net-zero emissions by 2050 and a carbon-neutral electricity grid by 2035 (U.S. Department of State and U.S. Executive Office of the President, 2021). Meeting these targets would require considerable changes to the energy system. Some key characteristics of illustrative net-zero energy systems include increased penetration of renewable energy and carbon sources, use of CO2 capture and storage (CCS) in hard-to-abate sectors, and a greater role for energy carriers such as electricity and hydrogen (Davis et al, 2018). Another common feature of such energy systems is the need for carbon dioxide removal (CDR) approaches (Horowitz et al, 2022). Across all these characteristics of net-zero energy systems, bioenergy and biomass feedstock is anticipated to play an important role. Biomass feedstock serves as a renewable carbon source. This can enable conversion of such feedstock into fuels and energy carriers for hard-to-abate sectors such as aviation. Indeed, the U.S. Government has a target to meet all jet fuel demand by 2050 from sustainable aviation fuel (SAF), where biofuel pathways are likely to have an important role (EERE, 2020). Bioenergy is also highly versatile with the possibility to convert feedstock into electricity, hydrogen, liquid fuels, heat or high-value products, based on biomass type, demand and technology availability (Clarke et al, 2022). Combination of bioenergy with CCS can also nominally deliver CDR (Fuhrman et al, 2023). As such, the share of bioenergy is expected to grow by at least five time across scenarios studied for the long-term strategy of the U.S. between 2020 and 2050 (Horowitz et al, 2022). Notwithstanding the role of bioenergy in the energy systems, its deployment, costs and scalability are influenced by a number of factors. Some of these factors pertain to policy interventions such as imposition of a binding decarbonization target either at an economy-wide level or the sectoral level. Resource availability and type of biomass feedstock also varies considerably across regions. From a technological perspective, the readiness of bioenergy conversion pathways is subject to high variability. This influences the costs of deployment. Moreover, the sourcing of feedstock, grid carbon intensity, and co-product handling approaches all affect the life cycle efficacy of bioenergy. The latter, in turn, is particularly important in determining the extent to which bioenergy with CCS or BECCS can effectively deliver CDR (Fajardy and Mac Dowell, 2017).

air emission↗

Industry Partnerships & Their Role In Reducing Natural Gas Supply Chain Greenhouse Gas Emissions – Phase 2

This analysis is the product of collaboration between Our Nation’s Energy Future (ONE Future) and the United States (U.S.) Department of Energy (DOE) National Energy Technology Laboratory (NETL). This analysis is an update to Phase 1 of the collaboration between ONE Future and NETL. Phase 1 had three objectives: 1. Calculate a greenhouse gas (GHG) emission profile representative of ONE Future’s supply chain, including methane (CH 4 ) emission rates. 2. Compare ONE Future’s emission profile to the emission profile for the U.S. natural gas supply chain. 3. Evaluate specific emission reduction opportunities. Phase 2 has two key enhancements over Phase 1: 1. The reporting year of the data is updated from 2016 to 2017. 2. The emission profiles and the specific emission reduction opportunities are regionalized for the ONE Future supply chain. The ONE Future supply chain is based on data provided by ONE Future members for all their U.S. onshore assets. ONE Future’s data are mostly representative of their participation in the Greenhouse Gas Reporting Program (GHGRP) administered by the Environmental Protection Agency (EPA) and is supplemented by ONE Future facilities that are not required to report to GHGRP. The U.S. scenario is based on NETL’s life cycle analysis (LCA) of natural gas extraction and power generation, which also uses data from the GHGRP (but does not include non-GHGRP facilities). In addition to the data from these sources, NETL accounted for uncertainty due to data variability, data limitations, and variability in liquids unloading frequency and event duration. This report is a re-issue of the 2020 study (published on July 28, 2020). It revises the device count in the mitigation strategy “pipeline pump-down before maintenance” in the Marginal Abatement Cost (MAC) Analysis section of the report (Section 7). Please see the addendum for more details on this revision and resultant changes. This revision does not change most of our conclusions and recommendations. It only changes the total methane reduced from all the mitigation opportunities (low cost and high cost) from 6.5 Bcf CH 4 /yr to 4.8 Bcf CH 4 /yr.

03 NATURAL GAS↗

MSTAR2019 Code Description and User's Manual

This report describes an ideal cascade model of uranium enrichment that includes side feed and side product streams and flexible input options. It is based on the original MSTAR model developed by Ed Von Halle and implemented in a Visual Basic code. The current version allows the user to specify integer numbers of stages or the stage numbers of external flows instead of assays in those flows. The computational engine is written in FORTRAN-90 and is invoked by a user-friendly GUI written in C++. This version of MSTAR has been demonstrated to operate on Linux, Mac, and Windows platforms, and has undergone significant testing and quality analysis. A number of examples are presented to illustrate the operation of the code and guide the user. The code is extremely fast, and results are returned immediately. The input and output have been specially configured for analysis by the environmental sampling team of the International Atomic Energy Agency (IAEA). A number of additional output features are included to assist the user in visualizing computational results and downloading data to files for use in other analysis software.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The iRage Cookbook [Slides]

iRage is a family of Zsh and Python 3 scripts designed to accelerate the process of submitting calculations for the novice xRage user. iRage reduces the time to write a new input deck and submit an xRage problem to the production queue to about 15 minutes, assuming the user has defined the initial geometry using a program like Osito or linked to problem geometries generated by codes such as Abaqus, Flag, or Pagosa. iRage runs on Linux and Mac systems.

97 MATHEMATICS AND COMPUTING↗

Cybersecurity Certification Recommendations for Interconnected Grid Edge Devices and Inverter Based Resources

Escalating deployment of PV and grid-edge devices on the distribution grid has increased the sustainability and efficiency of the electric grid. However, the increasing number of distributed energy resources (DERs) deployed creates a heightened cyber-physical interdependency on the distribution grid and thus creates more vectors for cyber-attacks to exploit through information and communication technology (ICT) systems and networks. For example, control signal packets can be modified, intercepted, or corrupted due to vulnerabilities in communication protocols used by microgrid controllers and grid edge devices for power control. Therefore, to mitigate and prevent cyber-attacks on grid edge devices and the inverter-based resources connected to the distribution grid, the U.S. Department of Solar Energy Technologies Office (SETO) awarded funding to the National Renewable Energy Laboratory and Sandia National Laboratory (SNL) to research, develop, and harmonize cybersecurity standards for Photovoltaic (PV) systems and for other kinds of DERs. To help develop a standard for DER cybersecurity, NREL established certification recommendations and test cases, in consensus with the solar industry and UL, for ensuring intrinsic design security for DERs. These recommendations were developed to bolster the cybersecure functionalities such as TLS, MAC, CRL, session resumption/renegotiation, and password, system, and service security management within the DER devices. The proposed test cases verify authentication, authorization, confidentiality, and data integrity for data and communications of DERs that use Transmission Control Protocol/Internet Protocol (TCP/IP). They were also developed to protect DER communications from eavesdropping, replay, man-in-the-middle, denial of service (DoS), spoofing through security certificates, least-privilege violation, and brute-force credentials. This report, which has been validated and reviewed by UL, expands upon those test cases to provide DER cybersecurity certification recommendations which increase DER resiliency and help to mitigate cyber-attacks. UL's collaboration with NREL and approval of this document will accelerate the adoption of a UL standard for DER cybersecurity.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Developing an Automated Uncertainty Quantification Tool to Improve Watershed-Scale Predictions of Water and Nutrient Cycling

Managing the flow of water, nutrients, and contaminants in watersheds is vital to addressing pressing issues related to water scarcity, access to clean drinking water, energy production, resilience to natural and anthropogenic perturbations, and ecological restoration. Decisions about the management of watersheds critically depend on the accuracy with which the flow of water and chemicals through the watershed can be predicted by computer models. Prediction uncertainty can be reduced by matching the model to data, which are collected in the field at great expense. The contribution of watershed characterization data to reducing uncertainty of relevant model predictions can be evaluated in a so-called data-worth analysis, which provides transparent, quantitative metrics about a data set’s value for the support of relevant watershed management objectives. To achieve this goal, we developed a software package that implements the data-worth analysis approach for use with state-of-the-art watershed models. The purpose of the proposed data-worth analysis is to help decision-makers allocate resources for watershed characterization such that the uncertainty in model predictions can be significantly reduced, which leads to better, more effective management decisions. At the same time, watershed characterization costs can be reduced. The specific technical objectives of this SBIR/STTR Phase II project were to develop a framework and associated software toolsets that implement the uncertainty quantification and data-worth analysis approach for use with state-of-the-art watershed models. This goal was achieved by (A) developing a user-friendly, robust software package that is accessible to a wide audience, including watershed managers, policy-makers, and public stakeholders; (B) by demonstrating application of the prototype on several use cases that are representative of complex watershed management challenges spanning a range of scales and that consider different open-source, DOE-based codes and other modeling platforms; and (C) by gathering information about the needs and requirements from potential users to help guide future developments, ensuring that the final product will be commercially viable. The developed software consists of a graphical user interface that guides the user through a sequence of analysis steps, supported by toolsets that leverage state-of-the-art computational simulation-optimization capabilities. A prototype of the software runs on multiple platforms (PC, Mac, multi-processor Linux environment), is linked to diverse watershed simulators (e.g., ECOSYS, TOUGH2, TOUGHREACT, Amanzi-ATS), performs multiple analysis tasks (predictive simulations, sensitivity analysis, uncertainty analysis, automatic parameter estimation, and data-worth analysis, multicomponent geothermometry), and is readily extensible to include external simulators and analysis tools. The software is being commercialized and will be continually updated to address user needs.

58 GEOSCIENCES↗

The QUIC Start Guide (v 6.4.7)

There are versions of QUIC for 64-bit Windows, 64-bit Linux, and 64-bit Intel Mac OS X. As compared to earlier 32-bit versions of QUIC, the 64-bit versions allow the QUIC transport and dispersion codes to access greater than 2 GB of RAM and thus larger problems can be run.

97 MATHEMATICS AND COMPUTING↗

Assessing the link between aerosol mixing state, structure and composition and their optical properties: Ascension Island as a testbed for the South‐East Atlantic aerosol regimes

Forest and savanna fires are a major source of pollution over the globe. Such fire events emit to the atmosphere a considerable amount of “fluffy” fractal black looking particles that are often referred to as black carbon (BC) or soot aerosols. In fact, BC particles (aerosols) emitted from savanna and agricultural fires over the African continent play an important role in the region’s and the global climate. These fires occur each year between July and October, which is referred to as the biomass burning (BB) season and are considered among the globe's largest man-made emission sources of BC particles. However, during these fire events, not only BC particles are emitted, but also other types of particles and gases that can interact with each other to create new particles, generating a slew of particles often generally referred to as BB aerosols. Although the majority of the fire emissions occur inland in the sub-Saharan part of Africa, their effect reaches far beyond the continent due to the prevailing easterly winds, which transport those aerosols over the South-East Atlantic (SEA) ocean, off the west-coast of Africa. The reason why these particles are so important to the regional and global climate is that they absorb sunlight radiation, which overall warms the climate. However, the magnitude of this warming effect is highly uncertain and depends upon a multitude of aspects. Our overarching goal for this project was to better understand the changes in the aerosol properties as they transport from fire sources downstream toward the ocean and how this can eventually affect the earth's radiative budget in terms of warming or cooling. Following the above, our work here was focused on the investigation of the African BB aerosol plumes mixing state (mixing of BB aerosols and other aerosol types), composition and size distribution as they transport from the African continent towards the SEA ocean, and their link with some of the commonly measurable bulk optical properties such as mass absorption coefficient (MAC) and single scattering albedo (SSA). We utilized three field missions that were conducted over the SEA ocean between 2016 and 2018. Specifically, we used (1) ground-based measurements from the DOE ARM Mobile Facility (AMF1), which was deployed at Ascension Island (ASI) for the LASIC (Layered Atlantic Smoke Interactions with Clouds) campaign between June 2016 and October 2017, (2) airborne measurements from the UK CLARIFY (Clouds and Aerosol Radiative impacts and Forcing) campaign during Aug-Sep-2017, and (3) airborne measurements from the ORACLES (Observations of Aerosols above Clouds and their interactions) campaign during Aug-2017, and Sep-Oct-2018. The three campaigns cover a relatively large region, from the western African coast on the east towards Ascension Island in the middle of the SEA to the west. We used the data gathered by these campaigns to find how BB properties and composition change from near emission sources (the ORACLES campaign flights) downstream (the CLARIFY flights and the ground based LASIC measurements). We used particle trajectory following methodologies to connect the measurements from the different campaigns, which allowed us to follow a certain aerosol plume (airmass) from near-source towards Ascension Island. We found out that atmospheric aging processes governed by the UV light from the sun (photochemistry) and cloud processes (aqueous chemistry) govern the changes seen in the particle composition during the transport were more dominant in dictating aerosol composition than specific emission composition or source types. We assessed how aerosol optical properties change during the BB season and what are the main drivers of this change. We found that the enhanced ratio of BC to CO is well correlated with single scattering albedo (SSA) and mass absorption coefficient (MACBC), providing a simple way to estimate the aerosol optical characteristics in the south-eastern Atlantic Ocean. From the analysis of the location of BB, the primary source fuel, the water content in the fuel, combined with the mean cloud cover and precipitation in the transport areas of the BB plume, we conclude that the increase in BC/CO from June to August is likely to be caused by burning becoming more flaming (hot fires), and the decrease in BC/CO in September and October may be caused by smoldering (colder) fires. We found that aerosol hygroscopicity increases with decreasing altitude below 2km, and that enhanced BB hygroscopicity at lower altitudes is mainly due to a lower organic aerosol (OA) fraction, increased sulfate fraction, and greater hygroscopicity parameter of OA at lower altitudes.

54 ENVIRONMENTAL SCIENCES↗

Bryan Mound Collar Compression Study

This report presents a study of collar compression for the wells at the Bryan Mound site. The study includes a comprehensive review of all available Multi-Arm Caliper (MAC) logs from the site, which has been used to identify specific wells that are experiencing casing restrictions at collar joints. Additional site-wide analysis of Bryan Mound well temperature data, proximity to sulphur wells, pulsed eddy current (PEC) logs, and a general spatial analysis has been included.

02 PETROLEUM↗

Docker Containers for MCNP ® Development

Containers are a revolutionary technology in software development and deployment that provides a lightweight, portable environment for ensuring consistency across multiple computing environments. In anticipation of the MCNP 6.3.1 release, two Docker container images have been released on DockerHub for general use. The MCNP source code is not included in the images, and users are still required to obtain it through RSICC. The images produced by Docker are compliant with the OCI (Open Container Initiative) standards, ensuring compatibility with other container engines such as Podman or Kubernetes’ CRI-O. Initially, the images are stored under the author’s personal space on DockerHub (docker.io/azukaitis), but they will be relocated to a dedicated MCNP group space once approved. In the future, they will also be available through the registry feature of the https://github.com/lanl/mcnp-containers project. The use of Docker provides a pre-configured environment for building and running MCNP, ensuring reproducibility of results across various host architectures. This significantly improves consistency when running MCNP on different systems. Notably, executables and installers from the Docker images have successfully passed the MCNP development branch testing suite on x86-64 architectures, including Windows, macOS, and Linux operating systems. Furthermore, testing has demonstrated compatibility with macOS Docker in emulation mode on the latest Apple Mac M2 Ultra hardware, ensuring robust support even on the latest platforms. In this document, we will provide a step-by-step guide to using the Docker images across multiple platforms. Additionally, we will present performance numbers for building and running the MCNP test suite.

97 MATHEMATICS AND COMPUTING↗

COG User's Manual: A Multiparticle Monte Carlo Transport Code (Sixth Edition)

COG is a high-resolution code for the Monte Carlo simulation of coupled particle transport in arbitrary 3-D geometry. COG will transport neutrons, protons, deuterons, alpha particles with energies up to hundreds of GeV, and photons with energy ranges limited by the available cross section sets and physics models. Electrons can be transported via the EGS5 electron transport kernel, electrons can also be transported. The COG code is a significant upgrade from earlier Monte Carlo transport codes and has been written specifically to make it more versatile, accurate, and easy to use. COG has provisions for calculating deep penetration (shielding) problems, criticality problems, and neutron activation problems while retains all of the standard capabilities found in other Monte Carlo transport codes. COG uses high-resolution pointwise cross-section databases and makes no compromises in the transport physics, so that the results of a COG run are limited only by the accuracy of the databases used. COG runs primarily on Linux Operating System workstations with MPICH software installed – currently, Red Hat 7 & 8, Windows 10 (Windows Subsystem for Linux –WSL), Ubuntu 16, 18 & 20, OpenSUSE Leap 15.2, Fedora 32, Apple Power Mac with Intel CPU (with MacPorts installed) workstations, and LLNL LC supercomputer CTS-1 cluster with TOSS 3 are supported.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗