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DOE OSTI2014

An evaluation of the carbon sequestration potential of the Cambro-Ordovician Strata of the Illinois and Michigan basins

The studies summarized herein were conducted during 2009–2014 to investigate the utility of the Knox Group and St. Peter Sandstone deeply buried geologic strata for underground storage of carbon dioxide (CO 2 ), a practice called CO 2 sequestration (CCS). In the subsurface of the midwestern United States, the Knox and associated strata extend continuously over an area approaching 500,000 sq. km, about three times as large as the State of Illinois. Although parts of this region are underlain by the deeper Mt. Simon Sandstone, which has been proven by other Department of Energy-funded research as a resource for CCS, the Knox strata may be an additional CCS resource for some parts of the Midwest and may be the sole geologic storage (GS) resource for other parts. One group of studies assembles, analyzes, and presents regional-scale and point-scale geologic information that bears on the suitability of the geologic formations of the Knox for a CCS project. New geologic and geo-engineering information was developed through a small-scale test of CO 2 injection into a part of the Knox, conducted in western Kentucky. These studies and tests establish the expectation that, at least in some locations, geologic formations within the Knox will (a) accept a commercial-scale flow rate of CO 2 injected through a drilled well; (b) hold a commercial-scale mass of CO 2 (at least 30 million tons) that is injected over decades; and (c) seal the injected CO 2 within the injection formations for hundreds to thousands of years. In CCS literature, these three key CCS-related attributes are called injectivity, capacity, and containment. The regional-scale studies show that reservoir and seal properties adequate for commercial-scale CCS in a Knox reservoir are likely to extend generally throughout the Illinois and Michigan Basins. Information distinguishing less prospective subregions from more prospective fairways is included in this report. Another group of studies report the results of reservoir flow simulations that estimate the progress and outcomes of hypothetical CCS projects carried out within the Knox (particularly within the Potosi Dolomite subunit, which, in places, is highly permeable) and within the overlying St. Peter Sandstone. In these studies, the regional-scale information and a limited amount of detailed data from specific boreholes is used as the basis for modeling the CO 2 injection process (dynamic modeling). The simulation studies were conducted progressively, with each successive study designed to refine the conclusions of the preceding one or to answer additional questions. The simulation studies conclude that at Decatur, Illinois or a geologically similar site, the Potosi Dolomite reservoir may provide adequate injectivity and capacity for commercial-scale injection through a single injection well. This conclusion depends on inferences from seismic-data attributes that certain highly permeable horizons observed in the wells represent laterally persistent, porous vuggy zones that are vertically more common than initially evident from wellbore data. Lateral persistence of vuggy zones is supported by isotopic evidence that the conditions that caused vug development (near-surface processes) were of regional rather than local scale. Other studies address aspects of executing and managing a CCS project that targets a Knox reservoir. These studies cover well drilling, public interactions, representation of datasets and conclusions using geographic information system (GIS) platforms, and risk management.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Nebraska Integrated Carbon Capture and Storage Pre-Feasibility Study

In collaboration with the Nebraska Public Power District (NPPD), the Energy & Environmental Research Center (EERC) has conducted a pre-feasibility study for a commercial-scale carbon dioxide (CO 2 ) geologic storage complex in western Nebraska integrated with potential CO 2 capture at Gerald Gentleman Station (GGS). GGS is the largest coal-fired electricity-generating station in Nebraska, emitting 8.5 million metric tons (Mt) of CO 2 annually, and is located near the town of Sutherland. This pre-feasibility (Phase 1) project has been executed as part of the U.S. Department of Energy (DOE) CarbonSAFE program, a multiphase initiative to support the deployment of large-scale carbon capture and storage (CCS) projects. Each CarbonSAFE project is required to demonstrate the potential to capture and store at least 50 million tonnes (Mt) of CO 2 over a 25-year operational period. The EERC and NPPD established a coordination team to identify challenges to a potential Nebraska CCS project, comprising local stakeholder organizations, which met twice in Lincoln and via several Webinars, providing feedback and guidance throughout the pre-feasibility study. The EERC also secured the technical support of Schlumberger Carbon Services and Computer Modelling Group Ltd. (CMG). The project comprised four technical themes, all using published information sources. Regional and stakeholder analysis, including identification of sensitive environmental areas, potential resource conflicts, and strategies for public outreach. A review of geographic and socioeconomic characteristics, in combination with geologic characterization in the subbasinal analysis described below, identified an area to the southwest and within a 75-mile radius of GGS as the most prospective for development of a storage site. This area largely avoided lands with protected status such as wetlands. A public outreach plan has also been developed for implementation in any further phases of CCS assessment in western Nebraska, for example a CarbonSAFE Phase 2 feasibility study. Scenario analysis, addressing economic and regulatory factors. GGS is the only single major source of CO 2 emissions capable of satisfying the CarbonSAFE 50-Mt scale requirement within the study region. Chemical absorption using amines was identified as the most viable technology for postcombustion CO 2 capture at GGS. The total cost of a CCS project at GGS was estimated to be between $67/tonne CO 2 for capture and auxiliary boiler to minimize parasitic load and $70/tonne CO 2 avoided cost, using the Carnegie-Mellon University Integrated Environmental Control Model (IECM). The total avoided cost included the capture facility and parasitic load, a flue gas desulfurization plant required for the use of amine solvent technology, transport via pipeline, and dedicated storage infrastructure. Nebraska has no legislation in place to address typical CCS-specific issues, for example pore space ownership for storage. Long-term liability, therefore, falls under the U.S. Environmental Protection Agency Underground Injection Control (UIC) Class 6 program regulations. Subbasinal analysis, addressing the potential for a dedicated subsurface “container” to store the required 50-Mt quantity of CO 2 . Modeling and simulation studies identified an area to the southwest of GGS with the potential for storage of 50 Mt CO 2 in the Cloverly Formation, comprising sandstones with interbedded and intermingled shales. The area of review (AOR) that would be required for monitoring under a Class VI operating permit was estimated to be as high as 400–700 square miles, due to uncertain pressure effects. The viability of this storage option is subject to significant uncertainty due to the relatively limited amount of existing characterization data available to the pre-feasibility study; for example, dynamic simulation indicated that the proposed storage rate might require as little as two or as many as 14 injection wells. A key uncertainty is the relative proportion and distribution of sandstone and shale within the Cloverly Formation. A preliminary, semiquantitative risk assessment also suggested uncertainty over storage capacity and injectivity constitute the most significant project risks at this pre-feasibility stage. No assessed risks were considered to rule out the possibility of a project moving to deployment. National Risk Assessment Partnership (NRAP) validation, using software tools developed by the National Energy Technology Laboratory (NETL) to assess risks associated with the potential 50-Mt CO 2 storage complex. NRAP tools were used to assess hypothetical leakage scenarios. Results broadly supported the conclusion of the semiquantitative risk analysis – for example, even worst-case analysis of theoretical leakage scenarios found limited migration rates and impacts. In summary, the work undertaken in this Phase 1 pre-feasibility study has shown that western Nebraska has potential to host a commercial-scale CCS project, including a dedicated storage “container” for 50 Mt of CO 2 . However, the following key challenges would need to be overcome: The business case for deploying CCS projects is uncertain; recently announced federal tax credits and sales of CO 2 for enhanced oil recovery may not cover the full costs of a CCS project at GGS, as estimated by this pre-feasibility study. The potential 50-Mt CO 2 dedicated storage container defined in this pre-feasibility study should be regarded as having a relatively low level of readiness to support a CCS project. Public outreach would be a vital element in western Nebraska, where sensitivities around such environmental issues as water resource protection and pipeline construction would need to be carefully addressed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Life Cycle Greenhouse Gas Emissions of Coal-Biomass Co-Firing Power Plants with Carbon Capture and Storage

The United States has set a target to achieve the net-zero economy by 2050. Bioenergy with Carbon Capture and Sequestration (BECCS) is one of the promising negative-emission routes in the mitigation portfolio to help meet this goal. Coal-biomass co-firing with carbon capture and storage (CCS) is a key BECCS technology to realize the carbon mitigation at fossil-fuel power plants. The mitigation potential of co-firing option is affected by numerous critical factors, such as biomass properties, co-firing level, and carbon capture rate. The objectives of the study are to characterize and estimate the life cycle greenhouse gas (GHG) emissions and performance of coal-biomass co-firing power plants with CCS, determine the breakeven co-firing level at power plants necessary to achieve net-zero life cycle emissions, and quantify the variabilities and uncertainties in life cycle emissions. The scope of the life cycle assessment includes the fuel supply, combustion-based power generation, and CO2 transport and storage. A fuel-based life cycle module is developed and embedded in the Integrated Environmental Control Model (IECM), a fossil-fuel power plant modeling tool. This study then applies the enhanced IECM to conduct the process-based life cycle assessment for an array of biomass co-firing scenarios. Deterministic analysis indicates that reaching net-zero life cycle emissions in a biomass co-firing plant without CCS deployment is challenging. Combining biomass co-firing and CCS deployment can significantly lower the overall life cycle emissions of power plants. Net-zero life cycle emissions can be achieved with a 20 wt.% co-firing level and 90% CCS when the Powder River Basin coal is co-fired with energy crops or forestry residues. However, the breakeven co-firing level for net-zero emissions depend on the selected fuel properties. Fuel supply and plant operation are the critical stages influencing the life cycle emissions of power plants with 90% CCS. Deployment of deep CCS beyond 90% CO2 capture can remarkably reduce operational emissions and the breakeven co-firing level. With 99% CCS, the breakeven co-firing rate can be reduced to 12% on average. These findings highlight the trade-offs between technical performance and environmental impact of biomass co-firing at coal-fired power plants and emphasize the role of deep CCS in achieving a net-zero emissions future.

Wu, Wanying↗

DOE OSTI2018

California CO 2 Storage Assurance Facility Enterprise (C2SAFE): Final Technical Report

The California CO 2 Storage Assurance Facility Enterprise (C2SAFE) project conducted a preliminary study into the feasibility of a commercial-scale carbon dioxide (CO 2 ) storage complex located in California’s Southern San Joaquin Valley (SSJV). The work represents the first phase of a multi-phased development approach outlined by the United States Department of Energy’s (DOE’s) Carbon Storage Assurance and Facility Enterprise (CarbonSAFE) program meant to develop carbon storage sites capable of permanently storing 50 million metric tonnes of CO 2 , or greater, injected over a typical facility life of 20 to 30 years. This report represents the culmination of work performed under C2SAFE and outlines a phased implementation plan for large-scale, industrial carbon capture and permanent storage in California’s SSJV. The report is meant to be a standalone document and as such provides high-level summaries of all tasks of the project, but is also meant to complement the other three topical reports issued by the project – reports referenced herein. The study considered multiple scenarios including an east-side storage facility, a west-side storage facility, and potential multi-site storage facilities. The east-side storage facility is to be located at Clean Energy Systems, Inc.’s Kimberlina Power Plant, or nearby, and the west-side facility will be located at the California Resources Corporation’s (CRC’s) Elk Hills oil field. The majority of carbon emissions are planned to be captured from existing sources and transported to the selected and verified storage site(s). Capture from the single closest source to the eastern storage facility and the sources within the Elk Hills field would meet the CarbonSAFE storage goal of 50 million tonnes. The study has shown there is sufficient storage capacity to meet this requirement and more; thus, capture from any of the numerous additional large nearby sources would substantially leverage the CarbonSAFE investment. A comparison of preliminary CO 2 capture, transportation, and storage costs to economic value and incentives in the state shows current market conditions make it economically feasible to develop large-scale industrial storage sites in California’s SSJV. The business case for Carbon Capture and Storage (CCS) in California’s SSJV appears economically viable today for large CO 2 point sources involved in the production of transportation fuels, such as oilfield cogeneration units and steam boilers. The overall levelized CCS cost is estimated at roughly 125 per tonne of CO 2 , which includes CO 2 amine-solvent post-combustion capture, transportation, and storage. The levelized CO 2 capture cost is based on today’s technology, with no future cost reduction factored in for technology improvement. The sum of the value of incentives and revenue from California Low Carbon Fuel Standard (LCFS) credits (discounted roughly 20% from their current transaction value), sale of California cap-and-trade emission allowances, and Section 45Q tax credits—either for saline storage or the Enhanced Oil Recovery (EOR) credit plus CO 2 sales revenue—is about 165/tonne-CO 2 . The economic viability of CCS for Natural Gas Combined Cycle (NGCC) power plants in the SSJV is more site-specific. A plant providing power solely to the electric grid, if it added CCS, should be eligible for Section 45Q tax credits and could sell its excess cap-and-trade emission allowances, but it would not generate LCFS credits. Using the cost and incentive values detailed in this report, it would not be economical for such a plant to add CCS today, barring other considerations. An NGCC plant within an oilfield (e.g., CRC Elk Hills and NRG Sunrise) that provides power to the oilfield as well as to the grid should receive “partial credit” in terms of generating LCFS credits if it added CCS (pro-rated for the fraction of power going to the oilfield). Such a plant should also be eligible for Section 45Q tax credits and garner revenue from selling its excess cap-and-trade emission allowances. Using the cost and incentive values described in this report, the economic viability of adding CCS today would depend on the relative fractions of electricity supplied to the oilfield and the grid. As the value of cap-and-trade emission allowances grows over time (either by market forces or the escalating floor price), the relative fraction of power needing to remain in the oilfield to achieve “breakeven” would diminish. At some point, even plants providing all their power to the grid would be candidates for economical CCS application. The C2SAFE team has proposed to expand upon the knowledge gained during this study by conducting a detailed feasibility assessment under a follow-on phase of the program, Phase II – Feasibility. This would include detailed data collection at the two sites, analysis, reporting, stakeholder outreach, and risk mitigation activities to support the development of a commercial carbon storage complex in the SSJV.

58 GEOSCIENCES↗

DOE OSTI2019

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

High throughput, comprehensive, and confident identifications of metabolites and other chemicals in biological and envi-ronmental samples will revolutionize our understanding of the role of these intriguing and chemically diverse molecules in biological systems. Despite recent technological advances, a metabolomics study still results in the detection of a dispropor-tionate number of features than cannot be confidently assigned to a chemical structure. This inadequacy is driven by the sin-gle most significant limitation in metabolomics: the reliance on reference libraries constructed through the analysis of au-thentic reference chemicals and the limited commercial availability of these compounds. To this end, we have developed the in silico chemical library engine (ISiCLE), a high-performance computing-friendly cheminformatics workflow for generating chemical properties. In the instantiation described here, we predict probable three-dimensional molecular conformers (i.e. conformational isomers) using chemical identifiers as input, from which collision cross sections (CCS) are derived. The ap-proach employs state-of-the-art first-principles simulation, distinguished by use of molecular dynamics, quantum chemistry, and ion mobility calculations to generate predictions, all without training data. Importantly, optimization of ISiCLE includ-ed a refactoring of the popular MOBCAL code for trajectory-based mobility calculations, improving its computational effi-ciency by over two orders of magnitude. Calculated CCS values were validated against 1,983 experimental CCS values and compared to previously reported CCS calculation approaches. Average CCS calculation absolute error is 3.2% with standard deviation 3.1%. An online database is introduced for sharing both calculated and experimental CCS values (metabolom-ics.pnnl.gov), initially including a CCS library with over 0.8M entries. Finally, three successful applications of molecule characterization using calculated CCS are described, including the identification of an environmental degradation product, the separation of molecular isomers, and the decoding of complex blinded mixtures of exposure chemicals. This work represents a promising method to address the limitations of small molecule identification, and offers alternatives to standards-based chemical identification amenable to high-performance computation.

metabolomics, standards-free, collision cross sect↗

DOE OSTI2024

Southeast Regional CO 2 Utilization and Storage Acceleration Partnership (SECARB-USA): Regional Commercialization Plan (Final): Work Products 4.4.b (Regional Commercialization Plan) & 4.3 (Socioeconomic Impacts of CCUS and Workforce Readiness)

Commercialization of carbon capture and storage (CCS) within the SECARB-USA region is scaling up and will continue as governments and private companies expand on current decarbonization efforts. The Inflation Reduction Act (2022) enhanced 45Q tax credits beyond the 2018 Bipartisan Budget Act levels by incentivizing previously uneconomic projects to develop CCS plans and infrastructure. Additionally, the continued interest and support for CCS mitigates the relative risk of commercial-scale projects that are seeking long-term viability to develop capture facilities to accommodate their emissions reduction goals. This multifaceted Commercialization Plan provides an overview of the current status and potential for CCS in the Southeast and the pathways to achieve emissions reduction goals in the region by 2050. Specifically, the study addresses: • The current status of CCS activities in the SECARB region, • Assessment of buildout pathways for CCS projects and carbon transport infrastructure development opportunities, • Estimation of CCS job creation and economic impacts, and • The social justice considerations and public benefits associated with CCS activities in the SECARB-USA region.

42 ENGINEERING↗

DOE OSTI2018

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

Colby, Sean M↗

DOE OSTI2020

Wabash CarbonSAFE Subtask 4.1 - Application of Policy Frameworks for Improved Carbon Capture and Storage Social Site Characterization & Stakeholder Engagement

Anthropogenic climate change threatens environmental and human health globally. Limiting these threats requires large-scale and innovative greenhouse gas mitigation responses across carbon-intensive energy and industrial sectors. Carbon capture and storage (CCS) technologies present potential opportunities for mitigating climate change while maintaining a diverse energy resource portfolio. Successful development of CCS physical sites requires effective and efficient project management solutions that elicit and incorporate the concerns and perspectives of diverse stakeholders. Due to the urgency of climate change mitigation technology implementation and the costs of CCS development, CCS project developers cannot risk setbacks by poor stakeholder assessment that concern management processes. Thus, this report presents four prominent policy frameworks and associated case studies as opportunities to improve CCS social site characterization and stakeholder engagement. After comparing the relative effectiveness and efficiencies of each framework with regard to CCS, this report concludes that the Advocacy Coalition Framework, Narrative Policy Framework, and Policy Conflict Framework can improve the CCS social site characterization process, while the Collaborative Governance Framework paired with the Q-Methodology provides an ideal framework for direct stakeholder engagement. Overall, this report finds that the Narrative Policy Framework and the Collaborative Governance Framework are most ideally suited for the purposes of CCS social site characterization and stakeholder engagement.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

High-resolution ion mobility based on traveling wave structures for lossless ion manipulation resolves hidden lipid features

Abstract High-resolution ion mobility (resolving power > 200) coupled with mass spectrometry (MS) is a powerful analytical tool for resolving isobars and isomers in complex samples. High-resolution ion mobility is capable of discerning additional structurally distinct features, which are not observed with conventional resolving power ion mobility (IM, resolving power ~ 50) techniques such as traveling wave IM and drift tube ion mobility (DTIM). DTIM in particular is considered to be the “gold standard” IM technique since collision cross section (CCS) values are directly obtained through a first-principles relationship, whereas traveling wave IM techniques require an additional calibration strategy to determine accurate CCS values. In this study, we aim to evaluate the separation capabilities of a traveling wave ion mobility structures for lossless ion manipulation platform integrated with mass spectrometry analysis (SLIM IM-MS) for both lipid isomer standards and complex lipid samples. A cross-platform investigation of seven subclass-specific lipid extracts examined by both DTIM-MS and SLIM IM-MS showed additional features were observed for all lipid extracts when examined under high resolving power IM conditions, with the number of CCS-aligned features that resolve into additional peaks from DTIM-MS to SLIM IM-MS analysis varying between 5 and 50%, depending on the specific lipid sub-class investigated. Lipid CCS values are obtained from SLIM IM ( TW(SLIM) CCS) through a two-step calibration procedure to align these measurements to within 2% average bias to reference values obtained via DTIM ( DT CCS). A total of 225 lipid features from seven lipid extracts are subsequently identified in the high resolving power IM analysis by a combination of accurate mass-to-charge, CCS, retention time, and linear mobility-mass correlations to curate a high-resolution IM lipid structural atlas. These results emphasize the high isomeric complexity present in lipidomic samples and underscore the need for multiple analytical stages of separation operated at high resolution. Graphical abstract

Reardon, Allison R. (ORCID:0000000165830134)↗

DOE OSTI2020

Understanding public support for carbon capture and storage policy: The roles of social capital, stakeholder perceptions, and perceived risk/benefit of technology

Not provided.

Business & Economics↗

DOE OSTI2022

Economic viability of using thermal energy storage for flexible carbon capture on natural gas power plants

Fossil fuel-based power plants generate 80% of the electricity in the United States and provide a reliable generation source for both base and peak power demands. These plants are expected to adapt to changes in environmental policies that will require carbon management with carbon capture and storage (CCS) representing a possible solution. Current solvent-based CCS has a detrimental impact on a power plant's performance due to large heat loads required for carbon capture solvent regeneration. This parasitic load restricts the power plant's output and operation flexibility. Therefore, this study evaluates the feasibility of using thermal storage technologies for natural gas combined cycle (NGCC) power plants coupled with CCS to minimize the impact of solvent regeneration and enable the plant to operate at peak power output. Thermal storage can minimize the impact of CCS on the power plant by providing the heat load required for solvent regeneration during times of peak demand which will allow the plant to operate unrestricted and at full power. In total, fifteen unique thermal storage configurations were evaluated from three thermal storage categories: Brayton cycle heat pump, vapor compression heat pump, and heat recovery steam generator steam extraction for storage. The viability of these systems was determined by evaluating each configuration on thousands of real-world Locational Marginal Pricing (LMP) profiles from the New York Independent System Operator and California Independent System Operator electricity markets using a techno-economic analysis. Afterwards, results were compared to the performance of a base power plant (NGCC with CCS and no thermal storage) to determine the impact of thermal storage on power plant economics. Overall, six of the thermal storage configurations performed better than base CCS enabled power plant on between 11.5% and 38.7% of the LMP signals evaluated. The best performing configuration was a vapor compression heat pump that used flue gas as the working fluid and had both hot and cold thermal storage units. This configuration performed better than the base CCS power plant on 38.7% of the LMP profiles. The results of this study show thermal storage can mitigate the economic impact of carbon capture solvent regeneration on NGCC power plants. Discussion focuses on the impact of electricity pricing on the optimal thermal storage system, the advantages and disadvantages of the systems evaluated, and identifies limitations with the study.

25 ENERGY STORAGE↗

DOE OSTI2014

Collision cross section calculations for polyatomic ions considering rotating diatomic/linear gas molecules

Structural characterization of ions in the gas phase is facilitated by measurement of ion collision cross sections (CCS) using techniques such as ion mobility spectrometry. Further information is gained from CCS measurement when comparison is made between measurements and accurately predicted CCSs for model ion structures and the gas in which measurements are made. While diatomic gases, namely molecular nitrogen and air, are being used in CCS measurement with increasingly prevalency, the majority of studies in which measurements are compared to predictions use models in which gas molecules are spherical or non-rotating, which is not necessarily appropriate for diatomic gases. Here, we adapt a momentum transfer based CCS calculation approach to consider rotating, diatomic gas molecule collisions with polyatomic ions, and compare CCS predictions with a diatomic gas molecule to those made with a spherical gas molecular for model spherical ions, tetra-alkylammonium ions, and multiply charged polyethylene glycol ions. CCS calculations are performed using both specular-elastic and diffuse-inelastic collisions rules, which mimic negligible internal energy exchange and complete thermal accommodation, respectively, between gas molecule and ion. The influence of the long range ion-induced dipole potential on calculations is also examined with both gas molecule models. In large part we find that CCSs calculated with specular-elastic collision rules decrease, while they increase with diffuse-inelastic collision rules when using diatomic gas molecules. Results clearly show the structural model of both the ion and gas molecule, the potential energy field between ion and gas molecule, and finally the modeled degree of kinetic energy exchange between ion and gas molecule internal energy are coupled to one another in CCS calculations, and must be considered carefully to obtain results which agree with measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Central Appalachian Basin CarbonSAFE Integrated Pre-Feasibility Project (Final Technical Report)

The Central Appalachian Basin-Carbon Storage Assurance Facility Enterprise (CarbonSAFE) (CAB-CS) Integrated Prefeasibility Project identified several “Selected Areas” in eastern Ohio where the Cambrian-Ordovician age sandstones and carbonates show the most promising reservoir potential for carbon capture and storage (CCS). These selected areas are located near depleted oil and gas fields where oil recovery could be improved with enhanced oil recovery. This region has many large carbon dioxide (CO 2 ) point sources that represent a diverse array of industries, including coal-fired power plants, natural gas processing, refineries, chemical plants, and natural gas power. In a carbon-constrained future, one of the most promising ways to make coal a viable fuel option for power generation or industrial processes is to capture and store CO 2 emissions. The project is a pre-feasibility study to mitigate the emissions from 1.67 million metric tons CO 2 per year by developing a storage complex capable of storing 50 million metric tons. The pre-feasibility study identified two candidate locations for a carbon storage hub in the Appalachian Basin, analyzed six source-sink scenarios in the CAB-CS study area with analysis of capture and transport, defined infrastructure needs for a CCS project in the area, conducted an economic, liability, and social assessment, and built a team to evaluate CCS options in the CAB-CS study area. The project was an important step in implementing CCS in the CAB-CS study area. Major accomplishments include experience in investigating CCS projects in the area (learning by doing), adding to National Energy Technology Laboratory (NETL) best practices tools and tool sets, and building the elements of the CCS road map for the region.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2015

Valvular Abnormalities Detected by Echocardiography in 5-Year Survivors of Childhood Cancer: A Long-Term Follow-Up Study

Purpose: To determine the prevalence of valvular abnormalities after radiation therapy involving the heart region and/or treatment with anthracyclines and to identify associated risk factors in a large cohort of 5-year childhood cancer survivors (CCS). Methods and Materials: The study cohort consisted of all 626 eligible 5-year CCS diagnosed with childhood cancer in the Emma Children's Hospital/Academic Medical Center between 1966 and 1996 and treated with radiation therapy involving the heart region and/or anthracyclines. We determined the presence of valvular abnormalities according to echocardiograms. Physical radiation dose was converted into the equivalent dose in 2-Gy fractions (EQD{sub 2}). Using multivariable logistic regression analyses, we examined the associations between cancer treatment and valvular abnormalities. Results: We identified 225 mainly mild echocardiographic valvular abnormalities in 169 of 545 CCS (31%) with a cardiac assessment (median follow-up time, 14.9 years [range, 5.1-36.8 years]; median attained age 22.0 years [range, 7.0-49.7 years]). Twenty-four CCS (4.4%) had 31 moderate or higher-graded abnormalities. Most common abnormalities were tricuspid valve disorders (n=119; 21.8%) and mitral valve disorders (n=73; 13.4%). The risk of valvular abnormalities was associated with increasing radiation dose (using EQD{sub 2}) involving the heart region (odds ratio 1.33 per 10 Gy) and the presence of congenital heart disease (odds ratio 3.43). We found no statistically significant evidence that anthracyclines increase the risk. Conclusions: Almost one-third of CCS treated with potentially cardiotoxic therapy had 1 or more asymptomatic, mostly mild valvular abnormalities after a median follow-up of nearly 15 years. The most important risk factors are higher EQD{sub 2} to the heart region and congenital heart disease. Studies with longer follow-up are necessary to investigate the clinical course of asymptomatic valvular abnormalities in CCS.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2025

Characterization of Gas-Phase Native(-like) Proteins Using Structures for Lossless Ion Manipulations

High-resolution mobility-based ion separations in Structures for Lossless Ion Manipulations (SLIM) have been useful for ion mobility separations for a variety of molecular classes in the gas phase. Here, in this study, we present multipass SLIM separations for gas-phase proteins in their near-native state exhibiting charge-state-dependent arrival time distributions using carbonic anhydrase (29 kDa), alcohol dehydrogenase (148 kDa), and apo-transferrin (79 kDa). The experimental CCS values were obtained from calibration curves for the arrival times of Agilent Tune Mix ions. For multipass separations, the ATDs were converted to CCS values by deconvoluting the multipass arrival times into accurate single-pass values amenable to the single-pass calibration curves. Mass spectra of carbonic anhydrase (CA) showed three different charge states (z = 9+ to 11+). Their corresponding mobility peaks were baseline-separated by using 8-m single-pass separations. When compared to the corresponding drift tube ion mobility (DTIMS) measurements, the CCS values obtained from DTIMS and SLIM were in agreement within experimental error. Single-pass analysis of alcohol dehydrogenase (ADH) exhibits three predominant charge states (z = 23+ to 25+) with mobility overlap between adjacent charge states. The mobility peak resolution for ADH improved with multipass separations (up to 24-m path length). In addition, CCS distributions obtained for charge states z = 16+ to 18+ of apo-transferrin reveal a transition from a compact unimodal form (z = 18+ and 19+) to broader multimodal CCS distributions for z = 16+. For apo-transferrin, 40-m multipass separations were performed allowing for complete isolation of the selected mobility range corresponding to z = 17+, leading to selective isolation of a narrow arrival time window. The extended mobility separations provided minimal alterations to the structure of the proteins, and the experimentally derived CCS values showed minimal change as a function of the separation time or number of passes. Mobility-based ion separations for native-like proteins, using SLIM, open opportunities for native-IMS applications as well as other manipulations enabled by SLIM-like mobility-selective isolation and collection.

charge state distribution↗

DOE OSTI2023

Phase-based design of CO 2 capture, transport, and storage infrastructure via SimCCS 3.0

The design of optimal infrastructure is essential for the deployment of commercial and large-scale carbon capture and storage (CCS) technology. During the design process, it is important to consider CO 2 capture and storage locations and CO 2 transportation pipelines to minimize the total project cost. SimCCS, first introduced in 2009, is an integrated open-source tool to optimize CCS infrastructure. The core CCS infrastructure design problem in SimCCS is structured as a mixed-integer linear programming problem by selecting the optimal pipeline routes, searching CO 2 source capture and storage locations, and determining the corresponding CO 2 amounts to meet desired capture targets. Multiple important and practical features have been developed to the latest version of SimCCS, SimCCS 3.0 . One of these features is phase-based modeling which enables users to dynamically design the CCS infrastructure. We demonstrate the phased-based modeling capability using two CCS infrastructure optimization case studies. The results from these case studies reveal that the phase-based modeling capability in SimCCS is particularly useful to optimize the dynamic deployment of CCS projects.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Assessment of the accuracy of plasma shape reconstruction by the Cauchy condition surface method in JT-60SA

For the purpose of stable plasma equilibrium control and detailed analysis, it is essential to reconstruct an accurate plasma boundary on the poloidal cross section in tokamak devices. The Cauchy condition surface (CCS) method is a numerical approach for calculating the spatial distribution of the magnetic flux outside a hypothetical surface and reconstructing the plasma boundary from the magnetic measurements located outside the plasma. The accuracy of the plasma shape reconstruction has been assessed by comparing the CCS method and an equilibrium calculation in JT-60SA with a high elongation and triangularity of plasma shape. The CCS, on which both Dirichlet and Neumann conditions are unknown, is defined as a hypothetical surface located inside the real plasma region. The accuracy of the plasma shape reconstruction is sensitive to the CCS free parameters such as the number of unknown parameters and the shape in JT-60SA. It is found that the optimum number of unknown parameters and the size of the CCS that minimizes errors in the reconstructed plasma shape are in proportion to the plasma size. Furthermore, it is shown that the accuracy of the plasma shape reconstruction is greatly improved using the optimum number of unknown parameters and shape of the CCS, and the reachable reconstruction errors in plasma shape and locations of strike points are within the target ranges in JT-60SA.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

AutoCCS: automated collision cross-section calculation software for ion mobility spectrometry–mass spectrometry

Abstract Motivation Ion mobility spectrometry (IMS) separations are increasingly used in conjunction with mass spectrometry (MS) for separation and characterization of ionized molecular species. Information obtained from IMS measurements includes the ion’s collision cross section (CCS), which reflects its size and structure and constitutes a descriptor for distinguishing similar species in mixtures that cannot be separated using conventional approaches. Incorporating CCS into MS-based workflows can improve the specificity and confidence of molecular identification. At present, there is no automated, open-source pipeline for determining CCS of analyte ions in both targeted and untargeted fashion, and intensive user-assisted processing with vendor software and manual evaluation is often required. Results We present AutoCCS, an open-source software to rapidly determine CCS values from IMS-MS measurements. We conducted various IMS experiments in different formats to demonstrate the flexibility of AutoCCS for automated CCS calculation: (i) stepped-field methods for drift tube-based IMS (DTIMS), (ii) single-field methods for DTIMS (supporting two calibration methods: a standard and a new enhanced method) and (iii) linear calibration for Bruker timsTOF and non-linear calibration methods for traveling wave based-IMS in Waters Synapt and Structures for Lossless Ion Manipulations. We demonstrated that AutoCCS offers an accurate and reproducible determination of CCS for both standard and unknown analyte ions in various IMS-MS platforms, IMS-field methods, ionization modes and collision gases, without requiring manual processing. Availability and implementation https://github.com/PNNL-Comp-Mass-Spec/AutoCCS. Supplementary information Supplementary data are available at Bioinformatics online. Demo datasets are publicly available at MassIVE (Dataset ID: MSV000085979).

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