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DOE OSTI2024

Photoinduced Carbon Dioxide Release via a Metastable Photoacid in a Nonaqueous Environment

Capturing and concentrating carbon dioxide (CO 2 ) from the atmosphere is an important modern scientific and technological challenge. CO 2 can be captured by forming a carbamate bond with amines, most notably monoethanolamine (MEA). Regenerating MEA by releasing the captured CO 2 requires heating the carbamate solution, which is energy-demanding and wasteful. Recently, photoacids were used to convert light input into pH change, which in turn released CO 2 from aqueous carbonate solutions. Here, we report a merocyanine photoacid that releases CO 2 from a non-aqueous carbamate solution of MEA, thereby extending the utility of this concept to a wider range of capture agents and environments. Based on the absorption spectra of the photoacid in the presence of acids and CO 2 , we show that the photoacid cycle and the CO 2 capture of MEA are two separate equilibria that are coupled to each other via protons. Then, we demonstrate that irradiating 405 nm light on the sample can induce release of CO 2 which we detect using an in-line mass spectrometer. This work highlights an alternative path for optimizing a photo-induced CO 2 capture and release system.

Amines↗

NASA NTRS2011

Multi-MW Closed Cycle MHD Nuclear Space Power Via Nonequilibrium He/Xe Working Plasma

Prospects for a low specific mass multi-megawatt nuclear space power plant were examined assuming closed cycle coupling of a high-temperature fission reactor with magnetohydrodynamic (MHD) energy conversion and utilization of a nonequilibrium helium/xenon frozen inert plasma (FIP). Critical evaluation of performance attributes and specific mass characteristics was based on a comprehensive systems analysis assuming a reactor operating temperature of 1800 K for a range of subsystem mass properties. Total plant efficiency was expected to be 55.2% including plasma pre-ionization power, and the effects of compressor stage number, regenerator efficiency and radiation cooler temperature on plant efficiency were assessed. Optimal specific mass characteristics were found to be dependent on overall power plant scale with 3 kg/kWe being potentially achievable at a net electrical power output of 1-MWe. This figure drops to less than 2 kg/kWe when power output exceeds 3 MWe. Key technical issues include identification of effective methods for non-equilibrium pre-ionization and achievement of frozen inert plasma conditions within the MHD generator channel. A three-phase research and development strategy is proposed encompassing Phase-I Proof of Principle Experiments, a Phase-II Subscale Power Generation Experiment, and a Phase-III Closed-Loop Prototypical Laboratory Demonstration Test.

Litchford, Ron J.↗

NASA NTRS2001

Experimental Assessment of the Emissions Control Potential of a Rich/Quench/Lean Combustor for High Speed Civil Transport Aircraft Engines

In support of Pratt & Whitney efforts to define the Rich burn/Quick mix/Lean burn (RQL) combustor for the High Speed Civil Transport (HSCT) aircraft engine, UTRC conducted a flametube-scale study of the RQL concept. Extensive combustor testing was performed at the Supersonic Cruise (SSC) condition of a HSCT engine cycle, Data obtained from probe traverses near the exit of the mixing section confirmed that the mixing section was the critical component in controlling combustor emissions. Circular-hole configurations, which produced rapidly-, highly-penetrating jets, were most effective in limiting NOx. The spatial profiles of NOx and CO at the mixer exit were not directly interpretable using a simple flow model based on jet penetration, and a greater understanding of the flow and chemical processes in this section are required to optimize it. Neither the rich-combustor equivalence ratio nor its residence time was a direct contributor to the exit NOx. Based on this study, it was also concluded that (1) While NOx formation in both the mixing section and the lean combustor contribute to the overall emission, the NOx formation in the mixing section dominates. The gas composition exiting the rich combustor can be reasonably represented by the equilibrium composition corresponding to the rich combustor operating condition. Negligible NOx exits the rich combustor. (2) At the SSC condition, the oxidation processes occurring in the mixing section consume 99 percent of the CO exiting the rich combustor. Soot formed in the rich combustor is also highly oxidized, with combustor exit SAE Smoke Number <3. (3) Mixing section configurations which demonstrated enhanced emissions control at SSC also performed better at part-power conditions. Data from mixer exit traverses reflected the expected mixing behavior for off-design jet to crossflow momentum-flux ratios. (4) Low power operating conditions require that the RQL combustor operate as a lean-lean combustor to achieve low CO and high efficiency. (5) A RQL combustor can achieve the emissions goal of EINOX = 5 at the Supersonic Cruise operating condition for a HSCT engine.

Rosfjord, T. J.↗

NASA NTRS2001

Experimental Assessment of the Emissions Control Potential of a Rich/Quench/ Lean Combustor for High Speed Civil Transport Aircraft Engines

In support of Pratt & Whitney efforts to define the Rich burn/Quick mix/Lean burn (RQL) combustor for the High Speed Civil Transport (HSCT) aircraft engine, UTRC conducted a flametube-scale study of the RQL concept. Extensive combustor testing was performed at the Supersonic Cruise (SSC) condition of an HSCT engine cycle. Data obtained from probe traverses near the exit of the mixing section confirmed that the mixing section was the critical component in controlling combustor emissions. Circular-hole configurations, which produced rapidly-, highly-penetrating jets, were most effective in limiting NO(x). The spatial profiles of NO(x) and CO at the mixer exit were not directly interpretable using a simple flow model based on jet penetration, and a greater understanding of the flow and chemical processes in this section are required to optimize it. Neither the rich-combustor equivalence ratio nor its residence time was a direct contributor to the exit NO(x). Based on this study, it was also concluded that: (1) While NO(x) formation in both the mixing section and the lean combustor contribute to the overall emission, the NOx formation in the mixing section dominates. The gas composition exiting the rich combustor can be reasonably represented by the equilibrium composition corresponding to the rich combustor operating condition. Negligible NO(x) exits the rich combustor. (2) At the SSC condition, the oxidation processes occurring in the mixing section consume 99 percent of the CO exiting the rich combustor. Soot formed in the rich combustor is also highly oxidized, with combustor exit SAE Smoke Number <3. (3) Mixing section configurations which demonstrated enhanced emissions control at SSC also performed better at part-power conditions. Data from mixer exit traverses reflected the expected mixing behavior for off-design jet to crossflow momentum-flux ratios. (4) Low power operating conditions require that the RQL combustor operate as a lean-lean combustor to achieve low CO and high efficiency. (5) An RQL combustor can achieve the emissions goal of EINO(x) = 5 at the Supersonic Cruise operating condition for an HSCT engine.

Tacina, Robert R.↗

NASA NTRS2003

Integrated Propulsion/Vehicle System Structurally Optimized

Ongoing research and testing are essential in the development of air-breathing hypersonic propulsion technology, and this year some positive advancement was made at the NASA Glenn Research Center. Recent work performed for GTX, a rocket-based combined-cycle, single-stage-to-orbit concept, included structural assessments of both the engine and flight vehicle. In the development of air-breathing engine technology, it is impractical to design and optimize components apart from the fully integrated system because tradeoffs must be made between performance and structural capability. Efforts were made to control the flight trajectory, for example, to minimize the aerodynamic heating effects. Structural optimization was applied to evaluate concept feasibility and was instrumental in the determination of the gross liftoff weight of the integrated system. Achieving low Earth orbit with even a small payload requires an aggressive approach to weight minimization through the use of lightweight, oxidation-resistant composite materials. Assessing the integrated system involved investigating the flight trajectory to determine where the critical load events occur in flight and then generating the corresponding environment at each of these events. Structural evaluation requires the mapping of the critical flight loads to finite element models, including the combined effects of aerodynamic, inertial, combustion, and other loads. NASA s APAS code was used to generate aerodynamic pressure and temperature profiles at each critical event. The radiation equilibrium surface temperatures from APAS were used to predict temperatures through the thickness. Heat transfer solutions using NASA's MINIVER code and the SINDA code (Cullimore & Ring Technologies, Littleton, CO) were calculated at selective points external to the integrated vehicle system and then extrapolated over the entire exposed surface. FORTRAN codes were written to expedite the finite element mapping of the aerodynamic heating effects for the internal structure.

Hunter, James E.↗

DOE OSTI2025

Functionalized Porous Polymer Networks as High-Performance PFAS Adsorbents

Toxic per- and polyfluoroalkyl substances (PFAS) are now found in nearly every water source on the planet. Exposure to these molecules can have negative health consequences, but the low concentration of PFAS relative to other solutes in water makes their removal challenging. Adsorbents offer a promising treatment route, but often exhibit low selectivities and removal capacities, as well as slow kinetics. The performance in these metrics can be improved by chemically optimizing PFAS binding sites and maximizing PFAS-adsorbent interactions. To explore how to achieve this, a porous polymer network solid (PPN-6, also known as PAF-1) was postsynthetically modified with various chemical moieties capable of leveraging unique combinations of electrostatic, hydrogen-bonding, hydrophobic, and fluorophilic interactions with PFAS molecules. Batch adsorption experiments and computational studies revealed that electrostatic and hydrogen-bonding interactions drive short-chain PFAS adsorption, while hydrophobic and fluorophilic interactions improve long-chain PFAS adsorption. In complex water matrices, a combination of electrostatic and fluorophilic interactions led to the greatest total PFAS removal. The best-performing material, functionalized with a fluorinated alkylammonium (PPN-6-FNDMB), selectively adsorbs PFAS with high capacity (up to 4.0 mmol/g) and rapid kinetics (equilibrium reached in <30 s). Furthermore, PPN-6-FNDMB outperforms several commercial adsorbents, achieving near-complete removal of 21 different PFAS from a groundwater sample collected at a US Air Force base. The PFAS could subsequently be desorbed from PPN-6-FNDMB, concentrating them by a factor of over 50 times. The recycled PPN-6-FNDMB could then be reused with minimal losses in long-chain PFAS adsorption capacity over four cycles.

Pezoulas, Ethan R↗

NASA NTRSDate not supplied

Predictive Modeling of Carbon Ablators

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

NASA NTRSDate not supplied

Predictive Modeling of Carbon Ablators Using Micro and Macro-Scale Modeling

Thermal Protection Systems↗

NASA NTRS2015

Simulation and Analysis of Technology and Operational Procedures to Reduce the Combined Effects of Emissions and Contrails

The development and evaluation of concepts and technology to support future air traffic management systems require a hierarchy of models ranging from real-time simulations to extensive field evaluations. Air traffic simulation models such as Airspace Concept Evaluation System, Center Tracon Automation System, Future Air traffic management Concept Evaluation Tool and others are used to design air traffic systems balancing the conflicting objectives of maximizing safety, meeting future demands for airports and airspace and increase efficiency of traffic flows in the presence of uncertain weather. The impact of aviation emissions and contrails on climate imposes another constraint on the design of aircraft and aviation operations. The understanding of the complex interaction between physical climate system, the carbon and other greenhouse gas emissions and aviation activity can be improved by the development of integrated assessment models that include emission and climate models together with air traffic simulations. The modeling of aircraft emissions and their interaction with each other to change the concentration levels of different gasses in the atmosphere and the resulting impact of the radiative forcing on the equilibrium of the Earth's atmosphere is complex and requires the use of coupled atmosphere-ocean general circulation models together with three-dimensional models of carbon cycle and chemistry of other non-CO2 greenhouse gases. These models are computationally intensive and unsuitable for studies involving the generation of multiple scenarios. Simple emission and climate models, based on the input-output relations of linear systems, capture the fundamental emission to climate impact behavior by careful selection of key variables and their dynamics. The impact of various greenhouse gases depends on the total concentration, effect per unit change in atmospheric concentration and the spatial distribution of the gas. All these quantities are influenced by the lifetime of the gas. The impact of a greenhouse gas depends on the interval of assessment, which may vary from a few decades to a few centuries. Climate metrics are aimed at providing a common scale to compare different greenhouse gases. If the metrics are to be used as a tool in developing and evaluating aviation operations, they should be transparent and easy to apply. Global Warming Potential and Aggregate Global Temperature Potential are some of the commonly used metrics. This paper integrates a national-level air traffic simulation and optimization capability with simple climate models and carbon cycle models, and climate metrics to assess the impact of aviation on climate. The capability brings together metrics, which are useful in aviation operations together with metrics used in climate studies. The capability can be used to make trade-offs between extra fuel cost and reduction in climate impact. There is considerable uncertainty in our understanding of the radiative forcing associated with emissions and contrails. The parameters in the simulation can be used to evaluate the effect of various uncertainties in emission models and contrails. It can also be used to evaluate the impact of different decision horizons. Alternatively, the optimization results from the simulation can be used as inputs to other tools that monetize global climate impacts like the FAA's Aviation Environmental Portfolio Management Tool for Impacts.

impact of aviation on the environment↗

DOE OSTI2024

Coupled neutronics, thermochemistry, corrosion modeling and sensitivity analyses for isotopic evolution in molten salt reactors

This study presents a computational methodology for analyzing isotopic evolution and associated uncertainties in molten salt reactors (MSRs), focusing on both fluoride- and chloride-based fuel salts. The primary goal is to enhance the understanding of isotopic behavior in MSRs and provide data to support future experimental efforts. The methodology integrates transport-coupled depletion calculations using OpenMC, equilibrium thermodynamics modeling with Thermochimica, and a corrosion model. Sensitivity analyses are performed to evaluate the impact of power density, air ingress, and humidity content on isotopic evolution in MSR concepts. This study examines representative F- and Cl-based MSR designs, highlighting the dominant influence of power density on isotopic composition, which significantly affects isotope production and depletion rates, accounting for approximately 76% of the observed variance in element concentration. Air ingress and humidity content also affect the redox potential, solubility of heavier elements, and corrosion rates, thereby altering the expected isotopic evolution in the reactor. On average, air ingress accounts for around 17% of the variance in element concentrations, while humidity explains the remaining 7%. These variances differ significantly from element to element, depending on the element’s role in depletion, redox potential evolution, and galvanic corrosion. The findings indicate that power density, air ingress, and humidity content are all critical factors for optimizing reactor design and operational strategies. Furthermore, the study provides expected ranges for key impurities in the fuel salt, which are crucial for guiding future experimental studies and refining MSR designs. Finally, this study demonstrates the importance of modeling depletion coupled with the evolution of redox potential and chemical interactions in MSR fuel salts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Development of a Techno-Economic Analysis Framework for a Solar Thermochemical Fuel Production Process

Synthetic liquid fuels can provide a drop-in substitute for fossil-based fuels in sectors such as aviation and maritime, where electrification is not a viable option due to the need for high specific energy density. However, for these alternative fuels to be adopted at a commercial scale, their price must be competitive compared to their fossil-based counterparts. The reverse water-gas shift (RWGS) reaction offers a promising pathway, using hydrogen (sourced from electrolysis) and carbon dioxide as the feed and reacting to produce syngas - a mixture of H2 and CO at a specific ratio. Syngas is a useful precursor that can be converted into fuels and chemicals via known downstream processes, such as liquid transportation fuels via Fischer-Tropsch (FT) synthesis. The RWGS reaction is currently not applied in commercial scale, unlike the rest of the components in the process chain (electrolyzers and syngas-to-fuel synthesis units). The RWGS reaction poses several challenges due to its restrictive thermodynamics. Being an equimolar reaction, high temperatures and a large excess of H2 are needed to achieve reasonable CO2 conversion at equilibrium. This has detrimental effects on practical process implementation and the quality of syngas that can be produced, with direct effect on the energy and capital requirements, as well as the need for expensive downstream separation. In this work, we are proposing to develop a new concentrating solar thermal (CST) compatible RWGS reactor, performing the reaction in a 2-step chemical looping process using metal oxide at a temperature range of 600-800 degrees Celsius. By decoupling the reactor from the solar receiver, the Generation 3 (Gen3) CST technology could be utilized, together with its proposed thermal energy storage (TES) technology, benefitting from a good match to the required temperatures. CST technology is a viable option for supplying the heat that could be rapidly deployed in scale, thus being a good match to the gas-to-liquid (GTL) process which requires a large minimal scale to be commercially viable. The integration of TES with CST also allows operating the plant at large annual capacity factors and avoids multiple shutdown/startup cycles, thus fitting into the steady-state operation mode that most GTL processes require. The main innovation in the proposed design hinges on a countercurrent reaction design using a packed bed reactor. In 2019 Metcalfe et al. showed the benefits of countercurrent species exchange could be realized in a redox chemical-looping processes, by storing the favorable countercurrent chemical potential profiles in a packed bed of non-stoichiometric oxide. Metcalfe et al. applied this breakthrough concept to the WGS reaction, which is conventionally a co-feed catalytic process, showing a dramatic improvement. Bulfin et al. (2023) performed a similar proof-of-concept demonstration for the RWGS reaction using CeO2, achieving cumulative and peak CO2 conversions of 88% and 95%, respectively, compared to a thermodynamic limit of 58% for the co-feed catalytic process at the same conditions. In our new REGENLOOP project, we are developing a reactor prototype from the heat-exchange packed bed reactor-type, a commonly used reactor in the chemical industry. The endothermic heat of reduction will be supplied to the reactor using CST, while the same heat transfer fluid (HTF) mechanism will be used to extract the exothermic heat of oxidation. An array of multiple reactors is used to supply constant high-purity CO stream, that is then mixed with H2 from electrolysis to produce a high-purity syngas at the required composition. By removing the CO-CO2 separation after the RWGS process, significant energy and cost reduction can be achieved. A physics-based TEA framework is currently being developed, covering all the major plant processes, from the solar collection through storage, chemical looping RWGS, GTL, and auxiliary unit operations, up to the liquid hydrocarbon product. This modeling framework will utilize reduced-order models for the chemical looping RWGS and TES, CST modeling using SolarPILOT, and Aspen Plus for the GTL. By using this combined physics-based approach, the effects of design/operating parameters on the performance and cost can be elucidated. In our presentation, the modeling framework will be presented in detail, including preliminary cost predictions of using this plant configuration under a few selected relevant case studies. This study will be used to identify the major cost drivers, informing further system design and optimization needed to chart the way for a commercially viable pathway.

14 SOLAR ENERGY↗