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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Emergent anthropogenic trends in California Current upwelling

Upwelling in the California Current System (CCS) sustains a productive ecosystem and is mediated by alongshore, equatorward wind stress. A decades-old hypothesis proposes that global warming will accelerate these upwelling favorable winds. Recent analyses provide empirical support for upwelling intensification in the poleward portion of the CCS. However, these studies rely on proxies for upwelling and are limited in their ability to distinguish anthropogenic forcing from internal climate variability. Here in this paper we estimate simulated changes in CCS upwelling from 1920 to 2100 using monthly output from a single climate model ensemble, where divergences among simulations can be attributed entirely to internal climate variability. Our projections suggest that CCS upwelling will become more intense in the spring and less intense in the summer as a result of anthropogenic climate change. Anthropogenic changes in upwelling will emerge primarily in the second half of the century.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A probabilistic assessment of geomechanical reservoir integrity during CO 2 sequestration in flood basalt formations

Recent field experiments in Iceland and Washington State (USA) show that basalt formations may be favorable targets for carbon capture and sequestration (CCS) because CO 2 mineralization reactions proceed rapidly. These results imply that there is tremendous opportunity for implementing CCS in large igneous provinces. However, the magnitude of this opportunity comprises commensurate levels of uncertainty because basalt reservoirs are characterized by highly heterogeneous, fracture-controlled hydraulic properties. This geologic uncertainty is propagated as parametric uncertainty in quantitative risk models, thus limiting the efficacy of models to predict CCS performance attributes, such as reservoir integrity and storage potential. To overcome these limitations, here we present a stochastic approach for quantifying the geomechanical performance attributes of CCS operations in a highly heterogeneous basalt reservoir. We utilize geostatistical reservoir characterization to develop an ensemble of equally probable permeability distributions in a flood basalt reservoir with characteristics of the Wallula Basalt Pilot Project. We then simulate industrial-scale CO 2 injections within the ensemble and calculate the mean and variance of fluid pressure over a 1-year injection period. These calculations are combined with the state of stress in southeast Washington State to constrain the spatial extent at which shear failure, fracture initiation, and borehole breakdown may occur. Results from this study show that (i) permeability uncertainty alone causes injection pressure to vary over 25 MPa, (ii) shear failure is likely to occur at 7 times greater distances from the injection than the CO 2 migrates, and (iii) joint initiation pressures are localized within the volume comprising the CO 2 plume.

03 NATURAL GAS↗
DOE OSTI2017

A suite of benchmark and challenge problems for enhanced geothermal systems

A diverse suite of numerical simulators is currently being applied to predict or understand the performance of enhanced geothermal systems (EGS). To build confidence and identify critical development needs for these analytical tools, the United States Department of Energy, Geothermal Technologies Office sponsored a Code Comparison Study (GTO-CCS), with participants from universities, industry, and national laboratories. A principal objective for the study was to create a community forum for improvement and verification of numerical simulators for EGS modeling. Teams participating in the study were those representing U.S. national laboratories, universities, and industries, and each team brought unique numerical simulation capabilities to bear on the problems. Two classes of problems were developed during the study, benchmark problems and challenge problems. The benchmark problems were structured to test the ability of the collection of numerical simulators to solve various combinations of coupled thermal, hydrologic, geomechanical, and geochemical processes. This class of problems was strictly defined in terms of properties, driving forces, initial conditions, and boundary conditions. The challenge problems were based on the enhanced geothermal systems research conducted at Fenton Hill, near Los Alamos, New Mexico, between 1974 and 1995. The problems involved two phases of research, stimulation, development, and circulation in two separate reservoirs. The challenge problems had specific questions to be answered via numerical simulation in three topical areas: (1) reservoir creation/stimulation, (2) reactive and passive transport, and (3) thermal recovery. Whereas the benchmark class of problems were designed to test capabilities for modeling coupled processes under strictly specified conditions, the stated objective for the challenge class of problems was to demonstrate what new understanding of the Fenton Hill experiments could be realized via the application of modern numerical simulation tools by recognized expert practitioners. Lastly, we present the suite of benchmark and challenge problems developed for the GTO-CCS, providing problem descriptions and sample solutions.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

The role of the iron and steel sector in achieving net zero U.S. CO 2 emissions by 2050

The U.S. steel sector is a hard-to-abate sector because of its heavy dependence on fossil fuels and its high capital requirements. In 2015, the sector was one of the major carbon emitters, contributing 10 % of the U.S. industrial CO 2 emissions. The ability to decarbonize the U.S. iron and steel sector directly affects the ability of the U.S. to achieve economy-wide net zero CO 2 by 2050. In this paper, we use the Global Change Analysis Model (GCAM) to analyze different U.S. steel sector decarbonization pathways under varying technology, policy, and demand futures. These pathways provide insights on how various low-carbon steelmaking technologies such as those using carbon capture and storage (CCS), hydrogen, or scrap could help reduce U.S. steel emissions by mid-century. In our primary decarbonization pathway, we find that nearly all of the conventional fossil-based steelmaking capacity is fully integrated with CCS by 2050. However, without CCS availability, almost all of the conventional fossil-based steelmaking is phased-out by 2050 and is replaced by hydrogen-based production. Scrap-based production continues to remain vital across both of these decarbonization pathways. Furthermore, we find that demand reduction could help reduce the required levels of CCS and hydrogen-based production in the decarbonization pathways. Implementation of advanced energy efficiency measures could help substantially reduce the sector's energy usage. Finally, we observe that addressing the embodied carbon transfer associated with steel imports will be crucial for fully decarbonizing the U.S. steel sector.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Response of Integrated CO 2 Capture and Storage Systems in Saline Aquifers and Fractured Shale Formations to Changes in CO 2 Capture Costs

Fractured shale formations are new potential target reservoirs for CO 2 capture and storage (CCS) and provide several potential advantages over storage in saline aquifers in terms of storage capacity, leakage risk, and cost savings from brownfield development. Here, we used a geospatial-optimization, engineering-economic model to investigate the sensitivity of integrated CCS networks in Ohio, Pennsylvania, and West Virginia to reductions in CO 2 capture costs. The resulting reductions in CO 2 capture costs were based on hypothetical cases where technological innovation reduced CO 2 capture costs. There were also small differences in the spatial organization of the CCS deployment when the capture costs were reduced. We also found that the percent reduction in average cost of CCS systems became smaller as the CO 2 capture costs were decreased.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Normal or abnormal? Machine learning for the leakage detection in carbon sequestration projects using pressure field data

The international commitments for atmospheric carbon reduction will require a rapid increase in carbon capture and storage (CCS) projects. The key to any successful CCS project lies in the long term storage and prevention of leakage of stored carbon dioxide (CO 2 ). In addition to being a greenhouse gas, CO 2 leaks reaching the surface can accumulate in low-lying areas resulting in a serious health risk. Among several alternatives, some of the more promising CCS storage formations are depleted oil and gas reservoirs, where the reservoirs had good geological seals prior to hydrocarbon extraction. With more CCS wells coming online, it is imperative to implement permanent, automated monitoring tools. We apply machine learning models to automate the leakage detection process in carbon storage reservoirs using rates of (CO 2 ) injection and pressure data measured by simple harmonic pulse testing (HPT). To validate the feasibility of this machine learning based workflow, we use data from HPT experiments carried out in the Cranfield oil field, Mississippi, USA. The data consist of a series of pulse tests conducted with baseline parameters and with an artificially introduced leak. Here, in this study, we pose the leakage detection task as an anomaly detection problem where deviation from the predicted behavior indicates leaks in the reservoir. Results show that different machine learning architectures such as multi-layer feed forward network, Long Short-Term Memory, and convolutional neural network are able to identify leakages and can provide early warning. These warnings can then be used to take remedial measures.

58 GEOSCIENCES↗
DOE OSTI2026

Trends and limits of CO 2 capture in solid and liquid sorbents at standard conditions

Carbon capture and storage (CCS) plays a critical role in achieving climate change mitigation targets, offering a pathway to decarbonize power generation, industrial processes, and heat production while addressing atmospheric CO 2 removal. While CCS technologies are technically advanced, the widespread adoption of 100 % CO 2 capture capacities such as 1 mol of CO 2 /mol of material and 1 g CO 2 /g storage (targeted by the DARPA, Defense Sciences Office, USA Govt.) has raised questions about the feasibility of achieving higher capture capacities. In the context of limiting global warming to 1.5°C, reaching 100 % CO 2 capture capacity is increasingly necessary, with residual emissions requiring complementary carbon dioxide removal (CDR) technologies. This review exclusively focuses on the CO 2 capture capacities of various sorbents under standard conditions, using different evaluation metrics. This study explores the performance of solid and liquid sorbents under standard conditions, analyzing factors including surface area, pore structure, solvent type, and functionalization to identify materials optimized for industrial-scale CCS applications. Emerging sorbents, including ILs, MOFs, COFs, POPs, DES, RCC, hybrid materials, and reactive sorbents, offer significant potential for enhanced selectivity and energy-efficient regeneration. Through a systematic assessment of gravimetric, volumetric, and molar capacities, the study provides insights into material efficiencies and trade-offs, offering guidance on optimizing sorbent selection for specific applications. The research advances understanding of scalable CCS technologies, contributing to global efforts to achieve net-zero emissions and address the pressing challenge of climate change.

Absorption↗
DOE OSTI2017

An Interlaboratory Evaluation of Drift Tube Ion Mobility–Mass Spectrometry Collision Cross Section Measurements

Collision cross section (CCS) measurements resulting from ion mobility-mass spectrometry (IM-MS) experiments provide a promising orthogonal dimension of structural information in MS-based analytical separations. As with any molecular identifier, interlaboratory standardization must precede broad range integration into analytical workflows. In this study, we present a reference drift tube ion mobility mass spectrometer (DTIM-MS) where improvements on the measurement accuracy of experimental parameters influencing IM separations provide standardized drift tube, nitrogen CCS values (DTCCSN2) for over 120 unique ion species with the lowest measurement uncertainty to date. The reproducibility of these DTCCSN2 values are evaluated across three additional laboratories on a commercially available DTIM-MS instrument. The traditional stepped field CCS method performs with a relative standard deviation (RSD) of 0.29% for all ion species across the three additional laboratories. The calibrated single field CCS method, which is compatible with a wide range of chromatographic inlet systems, performs with an average, absolute bias of 0.54% to the standardized stepped field DTCCSN2 values on the reference system. The low RSD and biases observed in this interlaboratory study illustrate the potential of DTIM-MS for providing a molecular identifier for a broad range of discovery based analyses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Carbon Capture and Storage for Small-to-Medium Biorefineries: Promising Carbon Removal Solution with Economic Challenges

Carbon capture and storage (CCS) integrated with biomass-based fuel production can provide cost-effective biomass carbon removal and storage (BiCRS) and produce high-value bioproducts, such as sustainable aviation fuels. To accelerate BiCRS deployment, it is crucial to quantify the costs of CCS integration, particularly for small- and medium-scale biorefineries that are representative of early-stage deployment. Existing studies tend to focus on plant sizes that are orders-of-magnitude larger than early-stage installations, possibly underestimating CCS costs for small-to-medium biorefineries. We show that the capture, transport, and storage costs to maximize CO 2 removal from a 526 dry tonne per day (tpd) biomass gasification plant (largest existing size) could be 13–47% higher than costs for a typical modeled plant size (2000 dry tpd). The higher cost estimates are driven by less favorable economies of scale and realistic assumptions about the availability of affordable CO 2 transport infrastructure with both drivers broadly applicable to other BiCRS technologies. Compliance and voluntary carbon markets could incentivize biorefinery CCS, but both carry a high degree of uncertainty. In conclusion, these findings highlight that sufficient and reliable financial mechanisms would be essential to unlocking the full CO 2 removal potential of biorefineries and facilitating BiCRS scale-up.

Biological transport↗
DOE OSTI2025

Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation

Atomically precise nanoclusters (NCs) are promising building blocks for designing materials and interfaces with unique properties. By incorporating heteroatoms into the core, the electronic and magnetic properties of NCs can be precisely tuned. To accurately predict these properties, density functional theory (DFT) is often employed, making the rigorous benchmarking of DFT results particularly important. In this study, we present a benchmarking approach based on metal chalcogenide NCs as a model system. We synthesized a series of bimetallic, iron-cobalt chalcogenide NCs [Co 6-x Fe x S 8 (PEt 3 ) 6 ] + (x = 0-6) (PEt = triethyl phosphine) and investigated the effect of heteroatoms in the octahedral metal chalcogenide core on their size and electronic properties. Using ion mobility-mass spectrometry (IM-MS), we observed a gradual increase in the collision cross section (CCS) with an increase in the number of Fe atoms in the core. DFT calculations combined with trajectory method CCS simulations successfully reproduced this trend, revealing that the increase in cluster size is primarily due to changes in metal-ligand bond lengths, while the electronic properties of the core remain largely unchanged. Moreover, this method allowed us to exclude certain multiplicity states of the NCs, as their CCS values were significantly different from those predicted for the lowest-energy structures. Here, this study demonstrates that gas-phase IM-MS is a powerful technique for detecting subtle size differences in atomically precise NCs, which are often challenging to observe using conventional NC characterization methods. Accurate CCS measurements are established as a benchmark for comparison with theoretical calculations. The excellent correspondence between experimental data and theoretical predictions establishes a robust foundation for investigating structural changes of transition metal NCs of interest to a broad range of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Skillful multiyear predictions of ocean acidification in the California Current System

The California Current System (CCS) sustains economically valuable fisheries and is particularly vulnerable to ocean acidification, due to its natural upwelling of carbon-enriched waters that generate corrosive conditions for local ecosystems. Here we use a novel suite of retrospective, initialized ensemble forecasts with an Earth system model (ESM) to predict the evolution of surface pH anomalies in the CCS. We show that the forecast system skillfully predicts observed surface pH variations a year in advance over a naive forecasting method, with the potential for skillful prediction up to five years in advance. Skillful predictions of surface pH are mainly derived from the initialization of dissolved inorganic carbon anomalies that are subsequently transported into the CCS. Our results demonstrate the potential for ESMs to provide skillful predictions of ocean acidification on large scales in the CCS. Initialized ESMs could also provide boundary conditions to improve high-resolution regional forecasting systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Carbon capture & sequestration (CCS) could reduce CO 2 emissions from large fossil-fuel power plants on the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be selective for the CO 2 /N 2 separation, is drastically reduced due to the competitive adsorption with H 2 O. Taking advantage of the power plant's waste heat to perform CCS while at the same time surmounting the negative effect of H 2 O is therefore an attractive idea. We propose an upside-down approach for CCS in nanoporous materials, high-temperature adsorption & low-temperature desorption (HALD), that exploits the temperature-dependent competitive adsorption of CO 2 and H 2 O. First, we provide a theoretical background for this entropy-driven behavior and demonstrate under what conditions competitive adsorption can be in favor of CO 2 at high temperature and in favor of H 2 O at low temperature. Then, molecular simulations in all-silica MFI provide a proof of concept. The International Zeolite Association database is subsequently screened for potential candidates and finally, the most promising materials are selected using a post-Pareto search algorithm. The proposed post-Pareto approach is able to select the material that shows an optimal combination of multiple criteria, such as CO 2 /H 2 O selectivity, CO 2 /N 2 selectivity, CO 2 uptake and H 2 O uptake. As a conclusion, this work provides new perspectives to reduce the energy requirement for CCS and to overcome the competitive adsorption of H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture

The implementation of large-scale carbon dioxide capture and storage (CCS) is dependent on finding materials that satisfy several different criteria, the most important being minimising the energy load imposed on the power plant to run the process. The most mature CCS technology, amine scrubbing, leads to a loss of 30% of the electrical work output of the power station without capture, which is far too high for widespread deployment. High-temperature CO 2 absorption looping has emerged as a technology that has the potential to deliver much lower energy penalties, but further work is needed to find and develop an optimal material. Here, we have developed a combined computational and experimental methodology to predict new materials that should have desirable properties for CCS looping, and then select promising candidates to experimentally validate these predictions. This work not only has discovered novel materials for use in high-temperature CCS looping, but analysis of the entirety of the screening enables greater insights into new design strategies for future development.

36 MATERIALS SCIENCE↗
DOE OSTI2023

“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties

The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure–property/property–property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we analyze these fundamental relationships in the sector of CCS spanned by small (primarily organic) molecules using the recently developed QM7-X dataset, a systematic, extensive, and tightly converged collection of 42 QM properties corresponding to ≈4.2M equilibrium and non-equilibrium molecular structures containing up to seven heavy/non-hydrogen atoms (including C, N, O, S, and Cl). By characterizing and enumerating progressively more complex manifolds of molecular property space—the corresponding high-dimensional space defined by the properties of each molecule in this sector of CCS—our analysis reveals that one has a substantial degree of flexibility or “freedom of design” when searching for a single molecule with a desired pair of properties or a set of distinct molecules sharing an array of properties. To explore how this intrinsic flexibility manifests in the molecular design process, we used multi-objective optimization to search for molecules with simultaneously large polarizabilities and HOMO–LUMO gaps; analysis of the resulting Pareto fronts identified non-trivial paths through CCS consisting of sequential structural and/or compositional changes that yield molecules with optimal combinations of these properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Analysis of heterogeneous water vapor uptake by metal iodide cluster ions via differential mobility analysis-mass spectrometry

The sorption of vapor molecules onto pre-existing nanometer sized clusters is of importance in understanding particle formation and growth in gas phase environments and devising gas phase separation schemes. Here, we apply a differential mobility analyzer-mass spectrometer based approach to observe directly the sorption of vapor molecules onto iodide cluster ions of the form (MI){sub x}M{sup +} (x = 1-13, M = Na, K, Rb, or Cs) in air at 300 K and with water saturation ratios in the 0.01-0.64 range. The extent of vapor sorption is quantified in measurements by the shift in collision cross section (CCS) for each ion. We find that CCS measurements are sensitive enough to detect the transient binding of several vapor molecules to clusters, which shift CCSs by only several percent. At the same time, for the highest saturation ratios examined, we observed CCS shifts of up to 45%. For x < 4, cesium, rubidium, and potassium iodide cluster ions are found to uptake water to a similar extent, while sodium iodide clusters uptake less water. For x ≥ 4, sodium iodide cluster ions uptake proportionally more water vapor than rubidium and potassium iodide cluster ions, while cesium iodide ions exhibit less uptake. Measured CCS shifts are compared to predictions based upon a Kelvin-Thomson-Raoult (KTR) model as well as a Langmuir adsorption model. We find that the Langmuir adsorption model can be fit well to measurements. Meanwhile, KTR predictions deviate from measurements, which suggests that the earliest stages of vapor uptake by nanometer scale species are not well described by the KTR model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

SPIRAL FLOWS IN COOL-CORE GALAXY CLUSTERS

We argue that bulk spiral flows are ubiquitous in the cool cores (CCs) of clusters and groups of galaxies. Such flows are gauged by spiral features in the thermal and chemical properties of the intracluster medium, by the multiphase properties of CCs, and by X-ray edges known as cold fronts. We analytically show that observations of piecewise-spiral fronts impose strong constraints on the CC, implying the presence of a cold, fast flow, which propagates below a hot, slow inflow, separated by a slowly rotating, trailing, quasi-spiral, tangential discontinuity surface. This leads to the nearly logarithmic spiral pattern, two-phase plasma, {rho} {approx} r{sup -1} density (or T {approx} r{sup 0.4} temperature) radial profile, and {approx}100 kpc size, characteristic of CCs. By advecting heat and mixing the gas, such flows can eliminate the cooling problem, provided that a feedback mechanism regulates the flow. In particular, we present a quasi-steady-state model for an accretion-quenched, composite flow, in which the fast phase is an outflow, regulated by active galactic nucleus bubbles, reproducing the observed low star formation rates and explaining some features of bubbles such as their R{sub b} {proportional_to}r size. The simplest two-component model reproduces several key properties of CCs, so we propose that all such cores harbor a spiral flow. Our results can be tested directly in the next few years, for example by ASTRO-H.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Decoupling and tuning competing effects of different types of defects on flux creep in irradiated YBa 2 Cu 3 O 7-δ coated conductors

YBa 2 Cu 3 O 7-δ coated conductors (CCs) have achieved high critical current densities (J c ) that can be further increased through the introduction of additional defects using particle irradiation. However, these gains are accompanied by increases in the flux creep rate, a manifestation of competition between the different types of defects. In this paper, we study this competition to better understand how to design pinning landscapes that simultaneously increase J c and reduce creep. CCs grown by metal organic deposition show non-monotonic changes in the temperature-dependent creep rate, S(T). Notably, in low fields, there is a conspicuous dip to low S as the temperature (T) increases from ~20 to ~65 K. Oxygen-, proton-, and Au-irradiation substantially increase S in this temperature range. Focusing on an oxygen-irradiated CC, we investigate the contribution of different types of irradiation-induced defects to the flux creep rate. Specifically, we study S(T) as we tune the relative density of point defects to larger defects by annealing both an as-grown and an irradiated CC in O 2 at temperatures T A = 250 °C–600 °C. Finally, we observe a steady decrease in S(T > 20 K) with increasing T A , unveiling the role of pre-existing nanoparticle precipitates in creating the dip in S(T) and point defects and clusters in increasing S at intermediate temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗