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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2022

Carbon Dioxide Capture at Nucleophilic Hydroxide Sites in Oxidation–Resistant Cyclodextrin–Based Metal–Organic Frameworks

Carbon capture and sequestration (CCS) from industrial point sources and direct air capture are necessary to combat global climate change. A particular challenge faced by amine-based sorbents—the current leading technology—is poor stability towards O 2 . Here, we demonstrate that CO 2 chemisorption in γ-cylodextrin-based metal-organic frameworks (CD-MOFs) occurs via HCO 3 – formation at nucleophilic OH – sites within the framework pores, rather than via previously proposed pathways. Here, the new framework KHCO 3 CD-MOF possesses rapid and high-capacity CO 2 uptake, good thermal, oxidative, and cycling stabilities, and selective CO 2 capture under mixed gas conditions. Because of its low cost and performance under realistic conditions, KHCO 3 CD-MOF is a promising new platform for CCS. More broadly, our work demonstrates that the encapsulation of reactive OH – sites within a porous framework represents a potentially general strategy for the design of oxidation-resistant adsorbents for CO 2 capture.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

CO2 Sorption in Aminopolymer-Based Direct Air Capture Composites Through Fluorescent Detection

Aminopolymer-mesoporous oxide composites are becoming widely recognized for their ability to adsorb CO2 directly from the air. However, a better fundamental understanding of the nature of these materials under different environmental operating conditions will be necessary before they become ubiquitous in industrial direct air capture (DAC) systems. For example, gas diffusion in general is coupled with polymer segmental mobility in these composites; diffusion is therefore affected by interactions of the polymer with the pore wall of the mesoporous oxide, by the relative humidity of the air, and by electrostatic crosslinks that develop as a function of CO2 sorption. Disentangling these and additional complicated effects in order to better optimize operating conditions is a major challenge for the field. Here, we present a method for quantifying the adsorption of CO2 and moisture in a polyethylenimine (PEI) - Al2O3 composite using infrared sensing while we simultaneously monitor polymer mobility with a fluorescent probe molecule doped into the composite. Both the fluorescence intensity and shape of the emission spectra are strongly dependent on the mobility of the supporting medium. We monitor the polymer mobility and CO2 adsorption kinetics across a series of different relative humidities (RH) with this technique, and we observed that the relative difference between polymer mobility and sorption kinetics from one RH to the next are quite dramatic. We interpret these results and discuss how they can be used to inform the design of more efficient DAC systems for real-world operating conditions.

carbon capture↗
DOE OSTI2023

Scale-up Testing of Advanced Polaris Membrane in CO2 Capture Technology

This final technical report describes work conducted by Membrane Technology and Research, Inc. (MTR) for the U.S. Department of Energy (DOE), National Energy Technology Lab (NETL) on the scale-up and testing of advanced Polaris™ membrane CO2 capture technology at the Technology Centre Mongstad (TCM) under award number DE-FE0031591. The work was performed from August 1, 2018 through January 31, 2023. The overall goal of this project was to design, build and operate an advanced Polaris membrane CO2 capture system at TCM. MTR was assisted in this project by Trimeric Corporation (Trimeric), an engineering design services company, the Carbon Capture Simulation for Industry Impact (CCSI2), a partnership among national laboratories, industry, and academic institutions, and the Technology Centre Mongstad (TCM), who provided the host site for the slipstream field test. This report details the work conducted to scale-up MTR’s second-generation (Gen-2) Polaris membrane and advanced planar membrane modules to a final form factor optimized for commercial use; validate their performance in an engineering-scale field test at TCM; and to show the potential of the MTR process to meet DOE CO2 capture targets from large source point emitters. Work for this project included membrane optimization and scale-up, advanced planar module design and fabrication, design and fabrication of an engineering-scale field test membrane skid, operation of the field test skid processing Residue Fluid Catalytic Cracker (RFCC) industrial flue gas at TCM, and a detailed techno-economic analysis (TEA) of the MTR membrane post-combustion process for CO2 capture. This project validated recent membrane technology advancements at the engineering-scale, moves the MTR advanced post-combustion capture technology to TRL-6, and mitigates risk in future Large Pilot or Demonstration scale-up activities.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

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↗
DOE OSTI2026

A Review on Direct Air Capture of Carbon Dioxide: Sorbent Materials, Process Engineering, Industrial Scale-Up, and Future Perspectives

The relentless accumulation of anthropogenic greenhouse gases has driven atmospheric carbon dioxide concentrations to approximately 426 ppm, necessitating the aggressive deployment of negative-emission technologies to achieve net zero by 2050. Direct air capture (DAC) offers a scalable, location-independent approach to atmospheric carbon removal; however, it is fundamentally constrained by the significant thermodynamic barriers associated with capturing CO 2 from ultradilute ambient conditions, requiring minimum thermodynamic energy inputs substantially higher than those for postcombustion point sources. This comprehensive review critically examines the technological landscape of DAC, focusing on the interdependent triad of sorbent material design, contactor engineering, and regeneration thermodynamics. We evaluate the fundamental boundaries of adsorption, emphasizing that an optimal adsorption enthalpy and isosteric heat of adsorption must balance the high CO 2 uptake capacity with the energetic penalties of sorbent regeneration. A systematic, comparative analysis of state-of-the-art sorbents is presented, encompassing mesoporous silicas, zeolites, carbon-based materials (CBMs), metal−organic frameworks (MOFs), porous organic polymers (POPs), and polymeric membranes. Special attention is devoted to surface functionalization strategies, particularly amine grafting and impregnation, which transition capture mechanisms from physisorption to chemisorption to enhance selectivity under ambient moisture and low partial pressures. Furthermore, we assess the operational merits of various reactor configurations, including gas−solid, gas−liquid, and membrane contactors, alongside regeneration cycles such as temperature, vacuum, pressure, and moisture swing adsorption. Finally, the review bridges fundamental materials science with industrial application by chronicling the scale-up milestones of pioneering entities and providing a strategic roadmap for advancing DAC technology readiness levels toward global deployment.

Adsorption↗
DOE OSTI2024

Highly Permeable Rubbery Thin Film Composite Membranes for CO2 Capture from Steel Mills

This presentation will report the rational design and fabrication of NETL’s highly permeable non-aging thin film composite (TFC) membranes for CO2 capture from various industrial point sources. This talk will also cover the design, computational fluid dynamic simulation, 3D printing, and permeation testing of plate-and-frame membrane modules for an upcoming field demonstration at U. S. Steel’s Edgar Thomson Plant in Braddock, PA. The field test will demonstrate membrane-based CO2 capture from a blast furnace for decarbonization of steel manufacturing for the first time in the U.S. A mobile gas permeation test unit is currently under design and construction for the field test, which is scheduled to take place in 2025.

Zhu, Lingxiang↗
DOE OSTI2020

A single-component water-lean post-combustion CO 2 capture solvent with exceptionally low operational heat and total costs of capture – comprehensive experimental and theoretical evaluation

A comprehensive evaluation of a recently developed water-lean amine-based solvent, namely N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA), has been performed to analyze its post-combustion CO 2 capture performance. This evaluation comprises (1) fundamental characterization of the solvent–CO 2 interaction using vapor–liquid equilibria, kinetics and viscosity measurements; (2) process characterization of the CO 2 capture performance as measured in a laboratory scale continuous flow system and via Aspen Plus® simulation using a flue gas simulant; as well as (3) a full techno economic analysis of the capture process at industrial scale with corresponding projections of critical metrics. This paper summarizes the many parts of this comprehensive evaluation and shows how the various parts come together to empower validated conclusions about its process performance. Notably, it is projected that this solvent can operate at a regeneration heat rate of 2.0 GJ per tonne CO 2 for post-combustion capture, and at a total cost of capture of $50.6/tonne CO 2 . Overall, with further process optimization significant reductions in the capture cost are predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Integrated Approach to CO 2 Capture and Conversion to Cyclic Carbonates under Solvent- and Additive-Free Conditions Utilizing the CO 2 Capture Solvent EEMPA

An integrated CO 2 capture and conversion to materials (IC 3 M) implementation utilizing a CO 2 capture solvent is an efficient approach to reduce the amount of CO 2 in the atmosphere while producing value-added chemicals. In this work, we demonstrate that the advanced water-lean CO 2 capture solvent, N-(2-Ethoxyethyl)-3-morpholinopropan-1-amine (EEMPA), can catalyze the cycloaddition reaction between CO 2 and propylene oxide to produce the value-added chemical propylene carbonate in an IC 3 M fashion. When excess propylene oxide is used relative to EEMPA, yields as high as 75% with 85% selectivity toward propylene carbonate can be achieved under solvent-free conditions without the need of additives/cocatalysts. The reaction temperature (120 °C) is comparable to that used in the thermal regeneration of the capture solvent under industrial conditions. Formation of an undesired amino alcohol side product was observed, but it may be reversible or avoidable with continued research despite the unsuccessful initial attempts. Finally, we show that this can be applied to other epoxides for the production of various cyclic carbonates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Membrane Development for CO2 Capture from Steel Manufacturing

The U.S. government is targeting a net-zero carbon-emission economy by 2050, offering an exciting opportunity for membrane-based CO2 capture from various industrial point sources. Given that industrial flue gas has low CO2 partial pressures and high volumetric flow rates, high-permeance membranes are needed to make membrane technology economically viable for large-scale deployment. Thin film composite (TFC) membranes are necessary for this implementation because they can provide high permeance by forming a thin selective layer on top of a porous support. This presentation will report the rational design and fabrication of NETL’s highly permeable non-aging TFCs achieved by: synthesizing a high-performance rubbery selective material; developing a high-porosity membrane support; optimizing coating methods to assemble the two materials into scalable membranes; and scaling up membrane supports and TFCs via a roll-to-roll process. The novel rubbery selective material shows mixed-gas CO2 permeability of 930 Barrer and CO2/N2 selectivity of 44, exceeding the 2008 Robeson upper bound. The resulting TFCs yield remarkably high CO2 permeance of 4,500 GPU and CO2/N2 selectivity of 34 at 23ºC. Moreover, the TFCs exhibit not only excellent performance stability (or non-aging behavior) for 1,000 hours in the lab, but also maintain their separation properties in a 700-hour field test at the U.S. DOE’s National Carbon Capture Center using real humid flue gas.

Tran, Thien↗
DOE OSTI2021

Synthetic Methanol/Fischer–Tropsch Fuel Production Capacity, Cost, and Carbon Intensity Utilizing CO 2 from Industrial and Power Plants in the United States

Captured CO 2 is a potential feedstock to produce fuel/chemicals using renewable electricity as the energy source. In this study, we explored resource availability and synergies by region in the United States and conducted cost and environmental analysis to identify unique opportunities in each region to inform possible regional and national actions for carbon capture and utilization development. This study estimated production cost of synthetic methanol and Fischer–Tropsch (FT) fuels by using CO 2 captured from the waste streams emitted from six industrial [ethanol, ammonia, natural gas (NG) processing, hydrogen, cement, and iron/steel production plants] and two power generation (coal and NG) processes across the United States. The results showed that a total of 1594 million metric ton per year of waste CO 2 can be captured and converted into 85 and 319 billion gallons of FT fuels and methanol, respectively. FT fuels can potentially substitute for 36% of the total petroleum fuels used in the transportation sector in 2018. Technoeconomic analysis shows that the minimum selling prices for synthetic FT fuels and methanol are 1.8–2.8 times the price of petroleum fuel/chemicals, but the total CO 2 reduction potential is 935–1777 MMT/year.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High-Throughput Screening and Accurate Prediction of Ionic Liquid Viscosities Using Interpretable Machine Learning

Ionic liquids (ILs) are a novel group of green solvents with great promise for various industrial applications, including carbon capture and lignocellulosic biomass deconstruction. However, the use of ILs at the industrial scale remains challenging due to their high viscosities at ambient temperatures. To develop ILs with lower viscosities, a systematic study of their quantitative structure–property relationship (QSPR) is desirable. Here, we developed four machine learning (ML) models to predict viscosity at various temperature and pressure ranges, trained over a wide range of ILs consisting of various cationic and anionic families. ML methods including two-factor polynomial regression (two-factor PR), support vector regression (SVR), feed-forward neural networks (FFNN), and categorical boosting (CATBoost) were developed based on features that have proven useful in previous ML studies: COSMO-RS (conductor-like screening model for real solvents)-derived surface screening charge densities (sigma profiles). FFNN and CATBoost were the most accurate in predicting IL viscosities with lower average absolute relative deviation and higher R2 values on the test set. Tanimoto similarity scores were calculated to characterize the chemical space and structural similarity of the investigated ions. Furthermore, SHapley Additive exPlanation (SHAP) analysis was employed to interpret the ML results. Temperature, the polar area of ILs, and the nonpolar regions of ions are key features that influence the viscosity predictions. Importantly, the IL viscosity prediction here is the most accurate reported to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery

We present our research where attention mechanism is extensively applied to various aspects of graph neural net- works for predicting materials properties. As a result, surrogate models can not only replace costly simulations for materials screening but also formulate hypotheses and insights to guide further design exploration. We predict formation energy of the Materials Project and gas adsorption of crystalline adsorbents, and demonstrate the superior performance of our graph neural networks. Moreover, attention reveals important substructures that the machine learning models deem important for a material to achieve desired target properties. Our model is based solely on standard structural input files containing atomistic descriptions of the adsorbent material candidates. We construct novel methodological extensions to match the prediction accuracy of state-of-the-art models some of which were built with hundreds of features at much higher computational cost. We show that sophisticated neural networks can obviate the need for elaborate feature engineering. Our approach can be more broadly applied to optimize gas capture processes at industrial scale.

Cong, Guojing↗
DOE OSTI2024

Streamlining heterologous expression of top carbonic anhydrases in Escherichia coli : bioinformatic and experimental approaches

Carbonic anhydrase (CA) enzymes facilitate the reversible hydration of CO 2 to bicarbonate ions and protons. Identifying efficient and robust CAs and expressing them in model host cells, such as Escherichia coli, enables more efficient engineering of these enzymes for industrial CO 2 capture. However, expression of CAs in E. coli is challenging due to the possible formation of insoluble protein aggregates, or inclusion bodies. This makes the production of soluble and active CA protein a prerequisite for downstream applications. In this study, we streamlined the process of CA expression by selecting seven top CA candidates and used two bioinformatic tools to predict their solubility for expression in E. coli. The prediction results place these enzymes in two categories: low and high solubility. Our expression of high solubility score CAs (namely CA5-SspCA, CA6-SazCAtrunc, CA7-PabCA and CA8-PhoCA) led to significantly higher protein yields (5 to 75 mg purified protein per liter) in flask cultures, indicating a strong correlation between the solubility prediction score and protein expression yields. Furthermore, phylogenetic tree analysis demonstrated CA class-specific clustering patterns for protein solubility and production yields. Unexpectedly, we also found that the unique N-terminal, 11-amino acid segment found after the signal sequence (not present in its homologs), was essential for CA6-SazCA activity. Overall, this work demonstrated that protein solubility prediction, phylogenetic tree analysis, and experimental validation are potent tools for identifying top CA candidates and then producing soluble, active forms of these enzymes in E. coli. The comprehensive approaches we report here should be extendable to the expression of other heterogeneous proteins in E. coli.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Abstract for CRADA among National Energy Technology Laboratory, Research Triangle Institute, Lawrence Livermore National Laboratory, and Los Alamos National Laboratory (AGMT-0921)

Through the Carbon Capture Simulation for Industry Impact (CCSI 2 ) project, the National Energy Technology Laboratory (NETL), Lawrence Livermore National Laboratory (LLNL), and Los Alamos National Laboratory (LANL) (herein collectively “the CCSI 2 team”) will collaborate through a CRADA with the Research Triangle Institute (RTI). This collaboration will develop a modeling framework of RTI’s Non-Aqueous Solvent (NAS) process using physical and thermodynamic data and models previously developed by RTI. RTI will provide existing models and data on its NAS system to inform the model construction effort by the CCSI 2 team.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Highly Permeable Rubbery Thin Film Composite Membranes for CO2 Capture from Steel Mills

For presentation at the 2024 AIChE Annual Meeting, San Diego, CA, October 27-31, 2024. High-permeance and CO2-selective membranes are needed to make membrane technology economically viable for large-scale deployment of carbon capture from various industrial point sources such as steel mills. Thin film composite (TFC) membranes are necessary for this practical implementation because they can provide high permeance by forming a thin selective layer on top of a porous support layer. This presentation reports the rational design and fabrication of National Energy Technology Laboratory’s highly permeable non-aging TFC membranes achieved by: (1) synthesizing a high-performance rubbery selective material; (2) developing a high-porosity membrane support; (3) optimizing coating methods to assemble the two materials into scalable membranes; and (4) scaling up membrane supports and TFCs via a roll-to-roll process. This talk will also cover the design, computational fluid dynamic simulation, 3D printing, construction, and permeation testing of plate-and-frame membrane modules for an upcoming field demonstration at U. S. Steel’s Edgar Thomson Plant in Braddock, PA.

Zhu, Lingxiang↗
NASA NTRS1995

Electronic manufacturing and packaging in Japan

This report summarizes the status of electronic manufacturing and packaging technology in Japan in comparison to that in the United States, and its impact on competition in electronic manufacturing in general. In addition to electronic manufacturing technologies, the report covers technology and manufacturing infrastructure, electronics manufacturing and assembly, quality assurance and reliability in the Japanese electronics industry, and successful product realization strategies. The panel found that Japan leads the United States in almost every electronics packaging technology. Japan clearly has achieved a strategic advantage in electronics production and process technologies. Panel members believe that Japanese competitors could be leading U.S. firms by as much as a decade in some electronics process technologies. Japan has established this marked competitive advantage in electronics as a consequence of developing low-cost, high-volume consumer products. Japan's infrastructure, and the remarkable cohesiveness of vision and purpose in government and industry, are key factors in the success of Japan's electronics industry. Although Japan will continue to dominate consumer electronics in the foreseeable future, opportunities exist for the United States and other industrial countries to capture an increasingly large part of the market. The JTEC panel has identified no insurmountable barriers that would prevent the United States from regaining a significant share of the consumer electronics market; in fact, there is ample evidence that the United States needs to aggressively pursue high-volume, low-cost electronic assembly, because it is a critical path leading to high-performance electronic systems.

Kelly, Michael J.↗
NASA NTRS2011

NASA Technology Demonstrations Missions Program Overview

The National Aeronautics and Space Administration (NASA) Fiscal Year 2010 (FY10) budget introduced a new strategic plan that placed renewed emphasis on advanced missions beyond Earth orbit. This supports NASA s 2011 strategic goal to create innovative new space technologies for our exploration, science, and economic future. As a result of this focus on undertaking many and more complex missions, NASA placed its attention on a greater investment in technology development, and this shift resulted in the establishment of the Technology Demonstrations Missions (TDM) Program. The TDM Program, within the newly formed NASA Office of the Chief Technologist, supports NASA s grand challenges by providing a steady cadence of advanced space technology demonstrations (Figure 1), allowing the infusion of flexible path capabilities for future exploration. The TDM Program's goal is to mature crosscutting capabilities to flight readiness in support of multiple future space missions, including flight test projects where demonstration is needed before the capability can transition to direct mission The TDM Program has several unique criteria that set it apart from other NASA program offices. For instance, the TDM Office matures a small number of technologies that are of benefit to multiple customers to flight technology readiness level (TRL) 6 through relevant environment testing on a 3-year development schedule. These technologies must be crosscutting, which is defined as technology with potential to benefit multiple mission directorates, other government agencies, or the aerospace industry, and they must capture significant public interest and awareness. These projects will rely heavily on industry partner collaboration, and funding is capped for all elements of the flight test demonstration including planning, hardware development, software development, launch costs, ground operations, and post-test assessments. In order to inspire collaboration across government and industry, more than 70% of the TDM funds will be competitively awarded as a result of yearly calls for proposed flight demonstrators and selected based on possible payoff to NASA, technology maturity, customer interest, cost, and technical risk reduction. This paper will give an overview of the TDM Program s mission and organization, as well as its current status in delivering advanced space technologies that will enable more flexible and robust future missions. It also will provide several examples of missions that fit within these parameters and expected outcomes.

Turner, Susan↗