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At least 433 records · Page 24

Measure this, not that: Optimizing the cost and model-based information content of measurements

Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. Here, this work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear programming (MINLP) to optimize the selection of measurements. The solver MindtPy is modified to support calculating the D-optimality objective and its gradient via an external package, scipy, using the grey-box module in Pyomo. The new approach is demonstrated in two case studies: estimating highly correlated kinetics from a batch reactor and estimating transport parameters in a large-scale rotary packed bed for CO 2 capture. Both case studies show how examining the Pareto optimal trade-offs between information content measured by A- and D-optimality versus measurement budget offers practical guidance for selecting measurements for scientific experiments.

97 MATHEMATICS AND COMPUTING↗

Analysis of energetics and economics of sub-ambient hybrid post-combustion carbon dioxide capture

Adsorption of CO 2 from post-combustion flue gas is one of the leading candidates for globally impactful carbon capture systems. In this report, work focused on understanding the opportunities and limitations of sub-ambient CO 2 capture processes utilizing a multistage separation process. A hybrid process design using a combination of pressure-driven separation of CO 2 from flue gas (e.g., adsorption- or membrane-based separation) followed by CO 2 -rich product liquefaction to produce high-purity (>99%) CO 2 at pipeline conditions is considered. The operating pressure of the separation unit is a key cost parameter and also an important process variable that regulates the available heat removal necessary to reach the sub-ambient operating conditions. The economic viability of applying pressure swing adsorption (PSA) processes using fiber sorbent contactors with internal heat management was found to be most influenced by the productivity of the adsorption system, with productivities as high as 0.015 mol CO2 /kg sorb -1 sec -1 being required to reduce costs of capture below $60/ton CO 2 captured. This analysis was carried out using a simplified two-bed process, and thus there is opportunity for further cost reduction with exploration of more complex cycle designs. Three exemplar fiber sorbents (MIL-101(Cr), UiO-66, and zeolite 13X) were considered for application in the sub-ambient process of PSA unit. Among the considered sorbents, zeolite 13X fiber composites were found to perform better at ambient temperatures as compared to sub-ambient. MIL-101(Cr) and UiO-66 fiber composites had improved purity, recovery, and productivity at colder temperatures reducing costs of capture as low as $61/ton CO 2 . Future economic improvement could be achieved by reducing the required operating pressure of the PSA unit and pushing the Pareto frontier closer to the final pipeline requirement via a combination of PSA cycle design and material selection.

42 ENGINEERING↗

Amine Oxidation Catalyzed by NO 2

Amine oxidation is a major risk in the deployment of amine scrubbing for CO2 capture from post-combustion flue gas. Oxidation probably occurs by dissolved oxygen at elevated temperature, Fe(III)/Fe(II) shuttling between the absorber and the stripper, and by NO2 in the absorber. Amine selection, dissolved oxygen removal, and solvent reclaiming mitigate oxidation due to dissolved oxygen and iron shuttle mechanism, but not by NO2. This work examines piperazine (PZ) oxidation by NO2 in a bench-scale high gas flow reactor (HGF). PZ is an effective second-generation solvent with high CO2 capacity, fast capture rate, good thermal stability, and good resistance to oxidation. Flue gas typically contains 0.5–5 ppm NO2 and 10–100 ppm NO. NO2 at 1 ppm in the flue gas appears to cause significant amine oxidation in pilot plant testing. PZ solution can easily absorb NO2, and it is hypothesized that NO2 can catalytically oxidize PZ through free-radical propagation. The issue may not be solved by a NO2 pre-scrubber since the coexistence of NO and O2 in the flue gas will keep producing non-negligible amounts of NO2 in the ductwork and the absorber after the NO2 incoming with the flue gas has been scrubbed. In addition, NO2 may not only oxidize PZ but also the intermediate degradation products, and it is unknown if the existence of dissolved iron influences the oxidation by NO2. Previous workers have also shown that NO2 is the stoichiometric source of nitrosamine. A comprehensive analysis of NO2 oxidation is needed to address solvent management and its health/environmental impact. The new high gas flow (HGF) reactor focuses only on the absorber environment and is simpler to interpret because it does not include oxidation at high temperatures and by dissolved metal catalysts from corrosion. This paper presents the results of HGF experiments and shows evidence to support a hypothesis of amine oxidation catalyzed by NO2, presents the synergic effect of NO2 and iron on amine oxidation, points out the different effects of NO2 in clean and degraded solvents, and demonstrates that NO2 not only can oxidize amines but also their degradation products.

NO2, iron, piperazine (PZ), solvent oxidation, sol↗

New chemistry for enhanced carbon capture: beyond ammonium carbamates

Carbon capture and sequestration is necessary to tackle one of the biggest problems facing society: global climate change resulting from anthropogenic carbon dioxide (CO 2 ) emissions. Despite this pressing need, we still rely on century-old technology—aqueous amine scrubbers—to selectively remove CO 2 from emission streams. Amine scrubbers are effective due to their exquisite chemoselectivity towards CO 2 to form ammonium carbamates and (bi)carbonates, but suffer from several unavoidable limitations. In this perspective, we highlight the need for CO 2 capture via new chemistry that goes beyond the traditional formation of ammonium carbamates. In particular, we demonstrate how ionic liquid and metal–organic framework sorbents can give rise to capture products that are not favourable for aqueous amines, including carbamic acids, carbamate–carbamic acid adducts, metal bicarbonates, alkyl carbonates, and carbonic acids. These new CO 2 binding modes may offer advantages including higher sorption capacities and lower regeneration energies, though additional research is needed to fully explore their utility for practical applications. Overall, we outline the unique challenges and opportunities involved in engineering new CO 2 capture chemistry into next-generation technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An International Laboratory Comparison Study on Approximating the Enthalpy of Adsorption via the Clausius‐Clapeyron Approach

Materials-based gas capture and storage is an increasingly important area of research. Robust and accurate determination of material properties is required for judicial selection of materials for specific applications and for engineering materials–based systems at scale. One key property is the strength of the adsorbate–adsorbent interaction often quantified via the isosteric enthalpy of adsorption. The heat of adsorption can be measured directly through calorimetry; however, a more widely used approach is to apply the Clausius-Clapeyron (CC) equation to adsorption isotherms collected at different temperatures. While this approach appears to be straightforward, there exist multiple variants in the application of the methodologies employed. This raises the question on how these variations may or may not affect the determined results. Presented here is a discussion of the most common methodologies and a comparison of indirect determinations (via CC) of the isosteric enthalpy of adsorption by different laboratories on identical material. Included in that comparison are discussions on the measurement and analysis reproducibility. Importantly, details of the methodologies are shown to be critical when comparing enthalpies among laboratories, and different methodologies contribute to significant discrepancies and artifacts in the results. Recommendations are provided to promote robust determination and the reporting thereof.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interpretation of Hydraulic Fractures Based on Microseismic Response in the Marcellus Shale, Monongalia County, West Virginia, USA: Implications for Shale Gas Production

Summary Hydraulic fracturing is critical for extracting shale gas in the subsurface. The treatment technique of multistage hydraulic fracturing is widely used to maximize production. In multistage hydraulic fracturing, not all pumping stages make the same contribution for production, although the designed stimulation process is almost same in every pumping stage. In this study, we characterize the microseismic responses of hydraulic fracturing. Significant variations of microseismic characteristics are observed among the different pumping stages. Pre-existing natural fractures are examined along the horizontal well in selected stages. Combined with the Mohr’s circle analysis, results of the fracture study show that induced hydraulic fractures can be captured by pre-existing natural fractures. Induced hydraulic fractures are simulated by the unconventional fracture model (UFM), and the result reveals that the stress-shadow effect diverts the direction of hydraulic fractures. The diverted hydraulic fracture affects the development of the hydraulic fracture network, which has influence on production. The treatment of two-step pumping is investigated by application of hydraulic diffusivity. Hydraulic fracturing performance and production could be optimized by the treatment of two-step pumping in a single stage. The second pumping creates new fractures and fills the fractures with additional proppants to maintain production for a long duration.

Energy & Fuels↗

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select configuration interaction (CI) and coupled cluster (CC) methods, it is necessary to have a virtual space that is able to capture a significant amount of electron-electron correlation in the system. The virtual orbitals in a pseudopotential plane-wave Hartree–Fock calculation, because of Coulomb repulsion, are often scattering states that interact very weakly with the filled orbitals. As a result, very little correlation energy is captured from them. The use of virtual spaces derived from the one-electron operators has also been tried, and while some correlations are captured, the amount is quite low. To overcome these limitations, we have been developing new classes of algorithms to define virtual spaces by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. With these procedures, we have been able to derive virtual spaces, containing only a few orbitals, which are able to capture a significant amount of correlation. The focus in this manuscript is on using these derived basis sets to target full CI (FCI) quality results for H2 on near-term quantum computers. However, the initial results for this approach were promising. We were able to obtain good agreement with FCI/cc-pVTZ results for this system with just 4 virtual orbitals, using both FCI and quantum simulations. The quality of the results using COVOs suggests that it may be possible to use them in other many-body approaches, including coupled cluster and Møller–Plesset perturbation theories, and open up the door to many-body calculations for pseudopotential plane-wave basis set methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrated Operations for Nuclear: Work Reduction Opportunity Demonstration

Integrated Operations for Nuclear: Work Reduction Opportunity Demonstration The DI BCA document also identifies specific, digitally enabled WRO categories for further study. These were selected as most relevant by Reference Plant personnel from a larger list of WRO areas identified across the nuclear industry as captured INL/RPT-21-64134, “Process for Significant Nuclear Work Function Innovation Based on Integrated Operations Concepts.” This ION WRO demonstration report was developed to provide illustrative, specific, and actionable direction for intertwined PTPG changes associated with digital modernization efforts. The coordinated changes in these areas are intended to maximize safe plant operational and economic performance. This includes enabling WROs associated with detailed configuration, implementation, and use of digital systems and how they are supported over their lifecycle. Illustrating this direction through a minimum set of advanced technology examples establishes a model PTPG framework that can be leveraged across the spectrum of nuclear plant digital modernization efforts going forward. This document addresses many related concepts. To promote an integrated understanding of the topics that make up this work, this document contains an extensive set of internal hyperlinks. This set includes hyperlinks to page numbers in the table of contents, section numbers, items in lists, figures, tables, and references to other documents within the report. When hovering the cursor above hyperlinked text in Adobe, the cursor will change from “ ” to “ .” When the “ ” appears, a left mouse click will take the reader to the referenced location in the document. To return to the original location in the document, the reader need only press and hold the “alt” button on the keyboard and then simultaneously press the “<” directional key on the keyboard.

42 ENGINEERING↗

A {Ni 12 }-Wheel-Based Metal-Organic Framework for Coordinative Binding of Sulphur Dioxide and Nitrogen Dioxide

Air pollution by SO 2 and NO 2 has caused significant risks on the environment and human health. Understanding the mechanism of active sites within capture materials is of fundamental importance to the development of new clean-up technologies. We report the crystallographic observation of reversible coordinative binding of SO 2 and NO 2 on open Ni II sites in a metal-organic framework (NKU-100) incorporating unprecedented {Ni 12 }-wheels; each wheel exhibits six open Ni II sites on desolvation. Immobilised gas molecules are further stabilised by cooperative host-guest interactions comprised of hydrogen bonds, π∙∙∙π interactions and dipole interactions. At 298 K and 1.0 bar, NKU-100 shows adsorption uptakes of 6.21 and 5.80 mmol g -1 for SO 2 and NO 2 , respectively. Dynamic breakthrough experiments have confirmed the selective retention of SO 2 and NO 2 at low concentrations under dry conditions. This work will inspire the future design of efficient sorbents for the capture of SO 2 and NO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Application of Sequential Design of Experiments (SDoE) to Large Pilot-Scale Solvent-Based CO2 Capture Process at Technology Centre Mongstad (TCM)

The United States Department of Energy’s Carbon Capture Simulation for Industry Impact (CCSI2) program has developed a framework for sequential design of experiments (SDoE) that aims to maximize knowledge gained from budget- and schedule-limited pilot scale testing. SDoE was applied to the planning and execution of campaigns for testing CO2 capture systems at pilot-scale in order to optimally allocate resources available for the testing. In this methodology, a stochastic process model is developed by quantifying the parametric uncertainty in submodels of interest; for a solvent-based CO2 capture system, these may include physical properties and equipment performance submodels (e.g., mass transfer, interfacial area). This uncertainty is propagated through the full process model, over variable operating conditions, for estimating the resulting uncertainty in key model outputs (e.g., percentage of CO2 capture, solvent regeneration energy requirement). In developing a data collection plan, the predicted output uncertainty is incorporated into an algorithm that seeks simultaneously to select process operating conditions for which the predicted uncertainty is relatively high and to ensure that the entire space of operation is well represented. This test plan is then used to guide operation of the pilot plant at varying steady-state conditions, with resulting process data incorporated into the existing model using Bayesian inference to refine parameter distributions. The updated stochastic model, with reduced parametric uncertainty from data collected, is then used to guide additional data collection, thus the sequential nature of the experimental design. The SDoE process was implemented at the pilot test unit (12 MWe in scale) at Norway’s Technology Centre Mongstad (TCM) in a summer 2018 test campaign with aqueous monoethanolamine (MEA). During the test campaign, the varied operating conditions included the flowrates of circulated solvent, flue gas, and reboiler steam and the CO2 concentration in the flue gas. The process data were used to update probability distributions of mass transfer and interfacial area parameters of a stochastic process model developed by the CCSI2 team. Two iterations of the SDoE process were executed, resulting in the uncertainty in model predicted CO2 capture percentage decreasing by an average of 58.0 ± 4.7% over the full input space of interest. This work demonstrates the potential of the SDoE process for model refinement through reduction in process model parametric uncertainty, and ultimately risk in scale-up, in CO2 capture technology performance.

carbon capture↗

Short-term nodal load forecasting based on machine learning techniques

This paper introduces an advanced Short-term Nodal Load Forecasting (STNLF) method that forecasts nodal load profiles for the next day in power systems, based on the combined use of three machine learning techniques. Least Absolute Shrinkage and Selection Operator (LASSO) is employed to reduce the number of features for a single nodal load forecasting. Principal Component Analysis (PCA) is used to capture the features of historical loads in low-dimensional space compared to the original high-dimensional load space where features are barely possible to depict. Additionally, Bayesian Ridge Regression (BRR) is utilized to decide the parameters of the prediction model from a statistics perspective. Tests based on modified PJM load data demonstrate the effectiveness of the proposed STNLF method compared to the state-of-the-art General Regression Neural Network (GRNN) method. Moreover, the reliability of the day-ahead Unit Commitment (UC) solution is shown to have been improved, based on the forecasted load data using the proposed STNLF method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A series of cation-modified robust zirconium-based metal–organic frameworks for carbon dioxide capture

Metal–organic frameworks (MOFs) represent one of the most promising porous solids for possible use as sorbents to control and reduce the greenhouse gas emission. Studies have shown that open metal sites (OMS) interact strongly with carbon dioxide and thus, serve as efficient binding sites for CO 2 capture. However, many OMS-bearing MOFs are lack of framework stability and often have high regeneration temperature. To seek ways to solve the stability issue, we designed a series of isoreticular MOFs, Zr-tcpb-COOM (M = alkali/alkaline earth metal), by exchange of protons with metal ions on Zr-tcpb-COOH via post-synthetic modification (PSM). The pristine MOF (Zr-tcpb-COOH) has a very robust framework. The PSM process does not deteriorate the framework stability but creates metal binding sites that form strong bonds with carbon dioxide. The results show that at low CO 2 pressure, the uptake amount is enhanced considerably using Zr-tcpb-COOM and is in trend of increasing atomic number (Li + < Na + < K + < Ca 2+ ). High adsorption selectivity (CO 2 /N 2 IAST selectivity (15 : 85) = 539.5) is also achieved for CO 2 over N 2 at room temperature. This approach offers a feasible method to improve CO 2 capture capacity, especially at low concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Co-Firing of Pine Biomass and Waste Coal in 100 and 600 MW Power Plants: A Sustainable Approach to Reduce GHG Emissions

Climate change is a global issue that has gained much attention recently. Co-firing biomass with coal/waste coal reduces the electricity sector’s GHG emissions sustainably. This study uses commercial software to model waste coal and biomass co-firing in 100 MW and 600 MW power plants. The objective is to assess the effects of fluid types (subcritical and supercritical), plant capacities (100 MW and 600 MW), boiler types (pulverized coal and circulating fluidized bed boilers), biomass and waste coal co-firing ratios (0:100, 20:80, 40:60, 60:40, 80:20, and 100:0), and carbon capture and storage efficiencies (0%, 90%, 95%, and 97%) on performance parameters such as net plant efficiency, heat rate, net plant CO2 and SO2, and particulate matter emissions. The feedstocks selected for this investigation include anthracite waste coal and loblolly pine biomass. As the biomass fraction increases from 0% to 100%, co-fired power plants net efficiency increases by 3–8%. Supercritical plants had a 6% higher net plant efficiency than the subcritical plants. The study found that the biomass’s high heating value decreased the fuel flow rate and reduced plant CO2 emissions by 10–16%. With 100% biomass power plant feed and 90% carbon capture and storage efficiency, CO2 emissions drop by 83% and SO2 and PM emissions drop to zero.

Bhoi, Prakashbhai R. (ORCID:0000000333104888)↗

In Situ Growth of Crystalline and Polymer-Incorporated Amorphous ZIFs in Polybenzimidazole Achieving Hierarchical Nanostructures for Carbon Capture

We report mixed matrix materials (MMMs) hold great potential for membrane gas separations by merging nanofillers with unique nanostructures and polymers with excellent processability. In situ growth of the nanofillers is adapted to mitigate interfacial incompatibility to avoid the selectivity loss. Surprisingly, functional polymers have not been exploited to co-grow the nanofillers for membrane applications. Herein, in situ synergistic growth of crystalline zeolite imidazole framework-8 (ZIF-8) in polybenzimidazole (PBI), creating highly porous structures with high gas permeability, is demonstrated. More importantly, PBI contains benzimidazole groups (similar to the precursor for ZIF-8, i.e., 2-methylimidazole) and induces the formation of amorphous ZIFs, enhancing interfacial compatibility and creating highly size-discriminating bottlenecks. For instance, the formation of 15 mass% ZIF-8 in PBI improves H- 2 permeability and H- 2 /CO 2 selectivity by approximate to 100% at 35 degrees C, breaking the permeability/selectivity tradeoff. This work unveils a new platform of MMMs comprising functional polymer-incorporated amorphous ZIFs with hierarchical nanostructures for various applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Molten‐Salt‐Mediated Chemical Looping Oxidative Dehydrogenation of Ethane with In‐Situ Carbon Capture and Utilization

Abstract The molten‐salt‐mediated oxidative dehydrogenation (MM‐ODH) of ethane (C 2 H 6 ) via a chemical looping scheme represents an effective carbon capture and utilization (CCU) method for the valorization of ethane‐rich shale gas and concurrent mitigation of carbon dioxide (CO 2 ) emissions. Here, stepwise experimentation with Li 2 CO 3 ‐Na 2 CO 3 ‐K 2 CO 3 (LNK) ternary salts (i) assessed how each component of the LNK mixture impacted ethane MM‐ODH performance and (ii) explored physicochemical and thermodynamic mechanisms behind melt‐induced changes to ethylene (C 2 H 4 ) and carbon monoxide (CO) yields. Of fifteen screened LNK compositions, nine exhibited ethylene yields greater than 50 % at 800 °C while maintaining C 2 H 4 selectivities of 85 % or higher. LNK salts rich in Li 2 CO 3 content yielded more ethylene and CO on average than their counterparts, and net CO 2 capture per cycle reached a maximum of ~75 %. Extended MM‐ODH cycling also demonstrated long‐term stability of a high‐performing LNK medium. Density functional theory (DFT) calculations andab initiomolecular dynamics (AIMD) simulations suggested that the molten salt does not directly activate C 2 H 6 . Meanwhile, an empirical model informed by experimental data and reaction thermodynamics adequately predicted overall MM‐ODH performance from LNK composition and provided insights into the system′s primary drivers.

Chemistry↗

Universal Solvent Viscosity Reduction via Hydrogen Bonding Disruptors

Liquid Ion Solutions LLC (DBA RoCo Global) in partnership with Carnegie Mellon University and Carbon Capture Scientific LLC, has performed lab-scale development and evaluation of novel additives that lower the viscosity of water-lean amine solvents for post-combustion carbon dioxide capture. This project focuses on developing additives that minimize the formation of long-range electrostatic and hydrogen bonding (HB) networks, decreasing the solvent viscosity, improving diffusion, and improving the process economics. The project objectives included: 1) performing computer simulation to understand the molecular interactions of the additive molecules in water-lean CO 2 capture solvents, 2) design and synthesis of HB disruptors additives, 3) performance testing with additive molecules on model amine solvents, and 4) demonstration of the effectiveness of the optimized additives in the presence of synthetic flue gas. To meet the abovementioned objectives, the project team utilized a holistic approach that combines molecular simulation, experimental testing, and economic analysis studies. The project team developed ab initio molecular model and then perform computer simulation to develop relationship between hydrogen bonding, viscosity, and performed quantitative analysis of additive on the viscosity of the solvent. The team completed computational comparative study on a range of organic functional groups such as ethers, esters, cyclic carbonates, alkanes, and ammonium salts for their effect on viscosity gaining key insights into molecular interactions and the impact of various functional groups and molecular shapes on viscosity. Assisted with molecular simulation insights, the project team conducted additive synthesis and testing, including a proof-of-concept study, additive screening, optimization, and synthetic flue gas testing. The experimental proof-of-concept study proved that the hydrogen bonding acceptors result in significant decrease of viscosities. Detailed additive screening (exploring various functionalities and molecular structures) has been performed. Several promising additives showed excellent reduction in viscosity (30-41%) at 5% additive loading, and over 50% viscosity reduction at 10% additive loading for the model solvents. The team also performed complex screening studies on additive loadings and mixing effect among additives using the design of experiments. Based on multiple screening experiments, one additive-solvent candidate was down-selected for synthetic flue gas testing. A 100-hour continuous absorption/desorption study was conducted under simulated flue gas using a lab-scale continuous capture and separation system. No degradation (for both solvent and additive) was observed based on the GC results of the solvent samples collected from the continuous study. The team conducted preliminary engineering analyses and cost-benefit analyses to quantify the potential economic benefits of the additive approach for solvent viscosity reduction. Based on the experimental data, CO 2 capture cost savings from the capital and operating cost savings are estimated at $\$$4.7/tonne and $\$$0.3/tonne CO 2 captured, respectively. Considering the additive cost, the net benefit is estimated to be between $\$$4.32~$\$$4.86/tonne CO 2 captured.

20 FOSSIL-FUELED POWER PLANTS↗

Comparative assessment of new oxygen carrier materials for gas switching reforming of natural gas: Techno-economics assessment, life cycle analysis, and experimental insights

The increasing demand for hydrogen and the CO 2 intensity of natural gas (NG) reforming motivate the development of low-carbon-emission hydrogen production technologies. Gas Switching Reforming (GSR) with integrated CO 2 capture, a technology based on Chemical Looping Reforming (CLR), has been experimentally proven and shows potential for scale-up. In this study, select oxygen carriers (OC) (NiO/Al 2 O 3 , Fe 2 O 3 -CeO 2 /Al 2 O 3 , and magnetite) were tested in methane steam reforming in a fixed bed reactor to determine their relative reactivities under relevant conditions for GSR (800 °C, 7 bar total pressure). Process models were then developed to perform techno-economic analysis (TEA) of GSR for hydrogen production (GSR-H 2 ) and a combined cycle (GSR-CC) in which high-purity H 2 is fired in a gas turbine to produce electricity. Operating at 10 bar and 1100 °C and with the additional recovery steps implemented increased H 2 production by ∼ 30% and improved efficiency relative to prior studies. For GSR-H 2 , the levelized cost of hydrogen (LCOH) is 1.61–1.64 $/kg-H 2 , competitive with a reference SMR case, though operating and maintenance costs are higher due to increased electricity demand. GSR-CC has a significantly higher levelized cost of electricity (LCOE) than its reference NGCC (natural gas combined cycle) plant, suggesting it is less competitive; however, increasing production scale could make it more attractive. Life-cycle results for GSR-H 2 indicate NG consumption drives ∼ 75% of total global warming impacts (∼2.3 kg CO 2 eq/kg H 2 ). An environmental, health, and safety screening suggests iron-based carriers are comparatively safer, whereas NiO may pose greater risks. Overall, GSR-H 2 is a scalable, competitive option for hydrogen production using nickel and non-nickel OC.

03 NATURAL GAS↗

Connecting relativistic density functional theory to microscopic calculations

The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For global nuclear calculations, density functional theories (DFTs) have been developed to reduce the complexity and computational cost required in describing nuclear systems. However, DFT often makes approximations and assumptions about terms included in the functional, which may introduce systematic uncertainties compared to microscopic calculations using EFTs. In this work, we investigate possible avenues of improving nuclear DFT using nonlinear relativistic mean-field (RMF) theory. We explore the impact of RMF model extensions by fitting the nonlinear RMF model to predictions of nuclear matter and selected closed-shell nuclei using four successful chiral EFT Hamiltonians. We find that these model extensions are impactful and important in capturing the physics present within chiral Hamiltonians, particularly for charge radii and neutron skins of closed-shell nuclei. However, there are additional effects that are not captured within the RMF model, particularly within the isoscalar sector of RMF theory. Additional model extensions and the reliability of the nonlinear RMF model are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗