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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(NO3)4 by Materials Project

Co(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co(NO3)4 clusters. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.17 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.35 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.27 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.35 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Co4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Co2As2(CO)20 by Materials Project

Cr3Co2As2(CO)20 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr3Co2As2(CO)20 clusters. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to four C+1.65+ and two As3- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Cr–C bond length. There are one shorter (2.46 Å) and one longer (2.47 Å) Cr–As bond lengths. In the second Cr3+ site, Cr3+ is bonded in a distorted octahedral geometry to five C+1.65+ and one As3- atom. There are a spread of Cr–C bond distances ranging from 1.89–1.91 Å. The Cr–As bond length is 2.50 Å. In the third Cr3+ site, Cr3+ is bonded in a distorted octahedral geometry to five C+1.65+ and one As3- atom. There are a spread of Cr–C bond distances ranging from 1.89–1.92 Å. The Cr–As bond length is 2.49 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to three C+1.65+ and two As3- atoms. There are a spread of Co–C bond distances ranging from 1.76–1.80 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to three C+1.65+ and two As3- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.80 Å. Both Co–As bond lengths are 2.40 Å. There are twenty inequivalent C+1.65+ sites. In the first C+1.65+ site, C+1.65+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.65+ site, C+1.65+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the tenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+1.65+ site, C+1.65+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+1.65+ site, C+1.65+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+1.65+ site, C+1.65+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to two Cr3+ and two Co2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two Cr3+ and two Co2+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+1.65+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bioenergy pathways within United States net-zero CO 2 emissions scenarios in the Energy Modeling Forum 37 study

The Energy Modeling Forum 37 study is organized around carbon dioxide (CO 2 ) mitigation scenarios reaching net-zero CO 2 emissions by 2050 in the United States. Here, this paper summarizes the potential contribution of bioenergy use in the electric power, transportation, industrial, and buildings sectors toward meeting that target based on model results. Thirteen modeling teams reported bioenergy consumption in the Reference and Net Zero scenarios. Consumption of bioenergy increased over time in the Reference scenario, from an average across models of 3.2 exajoules (EJ) in 2020 to 3.8 EJ in 2050. Average bioenergy consumption in 2050 increased further to 7.3 EJ in the Net Zero scenario. All scenarios that reach net-zero emissions required some form of carbon dioxide removal to offset emissions that are difficult to reduce. Carbon dioxide removal using bioenergy with CO 2 capture and storage (BECCS) varies widely across models, up to 1000 Mt CO 2 in 2050. Some models rely instead on direct air carbon capture and storage (DACCS), up to 2200 Mt CO 2 , and others use a combination of BECCS and DACCS. Model results show a strong inverse relationship between the amounts of BECCS and DACCS deployed. All modeling teams assumed a carbon sink from land use, land use change, and forestry, further offsetting a portion of emissions from fossil fuels and industry that are expensive to eliminate. Bioenergy consumption in 2050 decreased by an average of 1.5 EJ across eight models in a Net Zero+ scenario relative to the Net Zero scenario, due in part to a lower equilibrium carbon price resulting from optimistic cost assumptions for all energy technologies.

09 BIOMASS FUELS↗
DOE OSTI2025

Ion-Exchange Membrane-Centric Durability Testing and Degradation Characterization for Industry-Relevant CO 2 Reduction

Electrochemical CO 2 reduction is a promising conversion process for producing value-added fuels and chemicals from electricity and CO 2 as a sustainable carbon feedstock to domestically produce fuels and chemicals from industrial waste. Having reached industrially viable performance metrics with small-scale CO 2 electrolysis cells, the field must now increasingly focus on extending the device durability of large stacks to achieve equivalent metrics for 35,000+ hours to decrease maintenance and capital costs. Reported device lifetimes have increased in recent years, with the longest stability studies for CO, ethylene, and formic acid production being published in 2024–2025 with operation times of 4500, 1000, and 5200 h, respectively. Unfortunately, significant extension of the device durability is still required. Here, we provide an overview of ion-exchange membranes (IEMs) and provide insight into the variety of degradation mechanisms that must be overcome to enable the community to meet durability targets. In an effort to accelerate the extension of device lifetimes, we propose a general approach for characterizing CO 2 electrolysis cell degradation before and after durability testing to better elucidate the mechanisms and failure modes of IEMs in zero-gap cells. Furthermore, we encourage the adoption of operando characterizations in tandem with accelerated stress and durability tests, postulating that their combined applications will be increasingly valuable. We hope that this perspective motivates future durability studies to evaluate degradation across the entire electrolysis cell.

09 BIOMASS FUELS↗
DOE OSTI2025

Integrating an Industrial Source and Commercial Algae Farm with Innovative CO 2 Transfer Membrane and Improved Strain Technologies

This report describes the overall findings of the research project “Integrating an Industrial Source and Commercial Algae Farm with Innovative CO 2 Transfer Membrane and Improved Strain Technologies”. The motivation and goal for this project were to increase the carbon utilization efficiency (CUE) and areal productivity for algal cultivations, thereby reducing CO 2 costs to cultivation operations and improving economics. This was achieved through a combination of enhanced delivery of inorganic carbon and improved strains of Nannochloropsis oceanica capable of higher rates of bicarbonate uptake and metabolism. The project succeeded in these goals. First, a bubble-free, membrane-based technology was developed for delivering CO 2 to cultivations, which increased the CUE from the 15-20% that is standard in the industry to more than 65%. In addition, N. oceanica was modified to express a bicarbonate transporter protein, BicA, which enabled the cells to grow more quickly. In addition, advances were made in the protein engineering of carbonic anhydrase (CA) for enhanced stability and catalytic performance, the computational fluid dynamics modeling of algal cultivation systems, and in the life-cycle assessment and technoeconomic analysis of algal production. Together, these outcomes contribute to advancing algal cultivation as an economically viable platform for production of fuels, materials, and other chemical products. The project results aid in addressing the dual challenges of reducing atmospheric CO 2 levels and achieving green energy solutions.

09 BIOMASS FUELS↗
DOE OSTI2023

Mapping the Ultrafast Mechanistic Pathways of Co Photocatalysts in Pure Water through Time‐Resolved X‐ray Spectroscopy

Abstract Nanosecond time‐resolved X‐ray (tr‐XAS) and optical transient absorption spectroscopy (OTA) are applied to study 3 multimolecular photocatalytic systems with [Ru(bpy) 3 ] 2+ photoabsorber, ascorbic acid electron donor and Co catalysts with methylene ( 1 ), hydroxomethylene ( 2 ) and methyl ( 3 ) amine substituents in pure water. OTA and tr‐XAS of 1 and 2 show that the favored catalytic pathway involves reductive quenching of the excited photosensitizer and electron transfer to the catalyst to form a Co II square pyramidal intermediate with a bonded aqua molecule followed by a Co I square planar derivative that decays within ≈8 μs. By contrast, a Co I square pyramidal intermediate with a longer decay lifetime of ≈35 μs is formed from an analogous Co II geometry for 3 in H 2 O. These results highlight the protonation of Co I to form the elusive hydride species to be the rate limiting step and show that the catalytic rate can be enhanced through hydrogen containing pendant amines that act as H−H bond formation proton relays.

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

Assessment of CO 2 trapping mechanisms in partially depleted oil-bearing sands

The goal of this work is to evaluate various CO 2 sequestration mechanisms occurring in the Morrow B Sandstone in the Farnsworth Unit. A history-matched numerical simulation model was created using extensive geological, petrophysical, and operational data collected from the field. The numerical model is competent to investigate the impact of residual, structural-stratigraphic, solubility, and mineral trapping mechanisms on the fluid transportation dynamics and petrophysical property variations. The model forecasts the field response of 20 years of WAG injections. Afterward, all wells were shut-in, and the reservoir was allowed to evolve for 1000 years to investigate the fate of injected CO 2 . In this paper, we assess the impacts of various trapping mechanisms on oil recovery and CO 2 storage efficacy. By analyzing the results reported from the numerical simulation model, the in-situ fluid composition and mineralogy changes are also investigated. More importantly, we seek to confirm the petrophysical property variations due to the CO 2 injection with observations from laboratory measurements. The experiences gained from this study provide valuable insights regarding physiochemical storage induced by the CO 2 injection activities and serve as a benchmark case for future CO 2 enhanced oil recovery (EOR) projects involving reactive solute transport.

42 ENGINEERING↗
DOE OSTI2020

Assessing mechanical response of CO 2 storage into a depleted carbonate reef using a site-scale geomechanical model calibrated with field tests and InSAR monitoring data

Geomechanical risks of injection have raised concerns regarding secure CO 2 storage. In this work, a combined monitoring and modeling approach is used to assess the stress changes and surface uplift associated with CO 2 injection into a depleted carbonate reef of the Michigan basin. A site-scale geomechanical model is built by assigning mechanical properties of formations using well-log and experimental data. Gravity load is applied to the model to estimate the vertical component of stress as well as different lateral boundary displacement scenarios to estimate horizontal stresses. We used a poroelastic pressure-dependent model (instead of a linear elastic mechanical earth model) to calibrate initial stresses using hydraulic fracture test data measured at depleted reservoir status. Multi-phase fluid flow-geomechanical simulations are performed to estimate the poroelastic response during (1) primary depletion (2) field-scale CO 2 injection phase (3) a hypothetical forecast scenario in which well bottom hole pressure (BHP) reach 45000 KPa. The predicted surface uplift is less than 1 mm at the end of the field-scale CO 2 injection phase which is in good agreement with Interferometric Synthetic Aperture Radar (InSAR) uplift measurement. Although the InSAR data shows an insignificant uplift, hydromechanical modeling of injection shows that CO 2 injection still causes reservoir deformation emphasizing the role of carbonate overburden and reservoir formation mechanical properties and limited size of reef on diminishing the surface deformation. Modeling indicates poroelastic response of caprock matters to estimate uplift. The lower permeability of the top two layers provides additional barrier to large uplift. Also, history of subsidence due to production should be accounted to predict uplift due to a follow up injection correctly. This report shows the significance of combining a calibrated geomechanical model with field measured stresses and monitoring data to be used as a tool to ensure the safety of CO 2 storage.

42 ENGINEERING↗
DOE OSTI2025

Comparative performance assessment of air-source and ground-source heat pumps using CO₂ and R-410A with water well integration: A simulation study

This study investigates the performance and feasibility of heat pump systems for residential space heating in cold climates, with a particular focus on ground source heat pumps (GSHPs) with water wells. Four configurations are modeled and compared, a CO 2 air-source heat pump (ASHP), an R-410A ASHP, a CO 2 GSHP with water well integration, and an R-410A ground-source heat pump with water well integration. System simulations are conducted at both equipment and whole-building levels, followed by a nationwide analysis across ten representative cities using EnergyPlus. Results show that water-well-coupled GSHPs maintain approximately 87 % of their efficiency and 85.5 % of heating capacity as ambient temperature drops from 47 °F/8.3 °C to −15 °F/-26.1 °C, whereas ASHPs retain only 55 % efficiency and 44.5 % capacity. R-410A systems achieve higher efficiency, while CO 2 systems provide significant environmental advantages, including reduced risks of groundwater contamination from refrigerant leakage. On average, the CO 2 GSHPs deliver 35–45 % heating energy savings relative to ASHPs and demonstrate strong potential as a replacement for gas furnaces in cold climates. This work represents a systematic comparative assessment of CO 2 and R-410A air-source and ground-source heat pumps with water well integration. In conclusion, the findings highlight the technical viability, environmental benefits and deployment potential of CO 2 GSHPs, offering a pathway toward efficient and sustainable residential heating solutions in diverse U.S. climates.

CO 2 GSHP↗
DOE OSTI2026

59 Co(p,X) spallation reaction cross sections for 250 MeV to 2 GeV protons

Cobalt is an advantageous target for probing the physics of nuclear spallation, because it is a naturally mono-isotopic element ( 59 Co), and its per-nucleon binding energy (BE/A = 8.768 MeV) is near the maximum value for all nuclei. We measured nuclear spallation cross sections for the 59 Co(p,X) reaction at five kinetic energies ranging from 250 MeV to 2 GeV. Cross sections for the production of 58 Co, 57 Co, 57 Mn, 56 Co, 56 Mn, 56 Cr, 55 Fe, 53 Fe, 54 Mn, 52 Mn, 51 Cr, 49 Cr, 48 V, 47 Sc, 46 Sc, 44 Sc, and 44 Scm are reported. Where comparable data exist in the EXFOR reaction database, we find that our measured cross sections generally agree. In many cases, we provide data for reactions or energies not currently reported in EXFOR. Our cross sections also provide evidence for the presence of α-clusters within the 59 Co nucleus, a surprising result given the asymmetry in Z (27) and N (32) for this nucleus. Finally, we use our measurements to evaluate the accuracy of spallation cross section simulations from GEANT4-based radiation transport toolkit, performed with the INCLXX-, Bertini-, and Binary-ion-cascade (BIC) based physics lists. This benchmarking activity revealed that the simulations overestimated the cross sections by a factor of ∼2–4 on average, and that the INCL-XX physics list provides the most reliable results. This evaluation informs the selection of the GEANT4 physics lists used for the analysis of data from NASA’s Psyche mission, which will measure γ rays and neutrons resulting from spallation reactions occurring on the surface of an asteroid whose surface is thought to be rich in iron-nickel metal.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Plutonium Co-precipitation with Calcite

The mobility of plutonium (Pu) in the environment is affected by Pu–mineral interactions, such as adsorption–desorption and structural incorporation. Calcite (CaCO 3 ) is a common secondary phase in near surface environments and a major component of many rocks and soils and is expected to form as an alteration product of cement-based materials planned for use in geological repositories. The reactivity of the calcite surface and its ability to tolerate significant variations in its chemical composition through substitution of Ca for other cations make calcite a potentially important sink for environmental contaminants. Here, single crystals of calcite were synthesized from aqueous solutions in equilibrium with air containing Pu as either Pu(VI) or Pu(IV) and characterized using a combination of laser ablation inductively coupled plasma mass spectrometry (LA–ICP–MS) and X-ray absorption spectroscopy (XAS). These data are used to assess the amount, structure, and oxidation state of Pu co-precipitated into calcite, providing insight into the potential for Pu sequestration in calcite precipitates. Overall, the XAS and LA–ICP–MS data support the co-precipitation of plutonyl [Pu(VI/V)] in the bulk calcite, although the exact nature of the co-precipitated Pu complex is difficult to elucidate in the synthesized material. Co-precipitated plutonyl could be incorporated in either distorted Ca lattice sites or defect sites, and we provide evidence to suggest that Pu(VI) is reduced mainly to Pu(V) in the precipitated solid. LA–ICP–MS additionally shows that the co-precipitation of Pu(VI/V) is favored over the co-precipitation of Pu(IV). Altogether, our results suggest that Pu sequestration in calcite under environmental conditions could immobilize Pu and isolate it from groundwater interactions in contaminated environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The role of gas flow distributions on CO 2 mineralization within monolithic cemented composites: coupled CFD-factorial design approach

The carbonation kinetics of monolithic cementing composites are strongly affected by gas transport which is, in turn, influenced by microstructural resistances and the presence of liquid water within pore networks. The non-uniform gas flow distribution within the CO 2 mineralization reactor can impart mass transfer resistance in the monolith microstructure, which affects the uptake of CO 2 (“carbonation”) of the cementing composites. This paper demonstrates how the gas spatial distribution (velocity and flow rate; quantified by CFD analysis) and processing conditions (temperature, relative humidity, and flow rate; quantified by factorial design) affect drying and carbonation, and in turn, the engineering properties of a representative ‘monolithic’ carbonate-cemented concrete component (i.e., herein concrete masonry unit: CMUs, also known as concrete block). It is shown that the gas flow distribution affects drying front penetration and results in moisture and carbonation gradients within the monolith. Particularly, variations in drying kinetics caused by non-uniformity of the contacting gas velocity impose gradients in moisture saturation, which results in increasing microstructural resistance to CO 2 transport. The resultant non-uniform carbonate-mineral formation (i.e., carbonate cementation), if not controlled, can produce gradients in mechanical properties and may alter failure patterns upon loading. Finally, these insights inform the optimal design of gas flow distribution systems and processing conditions within CO 2 mineralization reactors for the manufacturing of low-CO 2 concrete components using CO 2 -dilute industrial flue gas streams.

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

Materials Data on Os2(CO)7 by Materials Project

Os(CO)3Os(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.57+ atoms. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. There are three inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.57+ atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Os–C bond length. There are four inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5(CO)16 by Materials Project

(Os(CO)3)4Os(CO)4 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of twelve Os(CO)3 clusters and three Os(CO)4 clusters. In each Os(CO)3 cluster, Os+1.60- is bonded in a distorted T-shaped geometry to three C+2.50+ atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os+1.60- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os4Pt(CO)15 by Materials Project

Os3PtH2(CO)11Os(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and four Os3PtH2(CO)11 clusters. In each Os(CO)4 cluster, Os+1.50- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.95 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Os3PtH2(CO)11 cluster, there are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–H bond length is 1.86 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.40+, and two H1+ atoms. The Os–Pt bond length is 2.76 Å. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Os–H bond length. Pt2- is bonded in a distorted water-like geometry to one Os+1.50- and two C+2.40+ atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Pt–C bond length. There are eleven inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os+1.50- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+1.50- atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An Evaluation of Co-Simulation for Modeling Coupled Natural Gas and Electricity Networks

Reliance on natural gas for power generation has increased the coupling between gas and power networks. While this coupling can bring operational and economic benefits, it can also yield challenges, as the constraints in one system can impact the other. Co-simulation can capture the constraints and interactions between these systems, but so far, there has been limited comparison of co-simulation results to those of an integrated model. In this work, we develop a new co-simulation framework using the HELICS platform and the SAInt tool for modeling transient gas and AC optimal power flow. We evaluate this co-simulation framework against a fully integrated version of the SAInt power and gas simulators, thus providing a benchmarking of the co-simulation approach. We compare results across the two approaches for two test networks and a network representing the Belgian power and gas networks, testing both normal operating conditions and cases with compressor disruptions. In each of the cases tested, we find nearly identical results from the two approaches across various metrics of interest, such as nodal pressure, gas flow rates, and active power generation. This alignment suggests that co-simulation can yield comparable results to fully integrated models for modeling coupled gas and electricity networks.

03 NATURAL GAS↗
NASA NTRS2016

The Description and Validation of a Computationally-Efficient CH4-CO-OH (ECCOH) Module for 3D Model Applications

We present the Efficient CH4-CO-OH Module (ECCOH) that allows for the simulation of the methane, carbon monoxide and hydroxyl radical (CH4-CO-OH cycle, within a chemistry climate model, carbon cycle model, or earth system model. The computational efficiency of the module allows many multi-decadal, sensitivity simulations of the CH4-CO-OH cycle, which primarily determines the global tropospheric oxidizing capacity. This capability is important for capturing the nonlinear feedbacks of the CH4-CO-OH system and understanding the perturbations to relatively long-lived methane and the concomitant impacts on climate. We implemented the ECCOH module into the NASA GEOS-5 Atmospheric Global Circulation Model (AGCM), performed multiple sensitivity simulations of the CH4-CO-OH system over two decades, and evaluated the model output with surface and satellite datasets of methane and CO. The favorable comparison of output from the ECCOH module (as configured in the GEOS-5 AGCM) with observations demonstrates the fidelity of the module for use in scientific research.

Remote Sensing↗
NASA NTRS2018

Characterization of CO Thermochemistry in Incident Shockwaves

Incident shock waves in pure CO have been characterized in the Electric Arc Shock Tube facility at NASA Ames Research Center. Spectrally and spatially resolved emission spectra characterize radiative signatures from CO in the VUV (Vacuum Ultra-Violet) and mid-infrared and atomic carbon and C2 in the visible. CO absorption of a single vibrational line is also measured with a tunable diode laser. The experimental data analyzed here are at a pressure of 0.25 Torr in the driven section and span a shock velocity range from 3.4-9.5 km/s. The emission and absorption signals are analyzed to extract temperature relaxation behind the shock which is used to derive the rate of CO dissociation. The emission spectra are compared to results using different kinetic parameters for CO dissociation and C2 dissociation and exchange. Different rates from the literature are found to match the data from 3.4-6.6 km/s and 6.6-9.5 km/s. Areas for improvement in CO and C2 radiation modeling are suggested on the basis of the analysis.

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