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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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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Heterogeneous physicochemistry of the winter polar stratosphere

Present chemical theories of the Antarctic ozone hole assume that heterogeneous reactions involving polar stratospheric clouds (PSCs) are the precursor of springtime ozone depletions. However, none of the theories quantify the rates of proposed heterogeneous processed, and none utilize the extensive data base on PSC's. Thus, all of the theories must be considered incomplete until the heterogeneous mechanisms are properly defined. A unified treatment developed of the cloud related processes, both physical and chemical, and the importance of these processes using observation data is calibrated. The rates are compared competitive heterogeneous processes to place reasonable limits on critical mechanisms such as the denitrification and dechlorination of the polar winter stratosphere. Among the subjects addressed here are the physical/chemical properties of PSC's including their relevant microphysical, optical and compositional characteristics, mass transfer rates of gaseous constituents to cloud particles, adsorption, accommodation and sticking coefficients on cloud particles, time constants for condensation, absorption and other microphysical processes, effects of solubility and vapor pressure on cloud composition, the statistics of cloud processing of chemically active condensible species, rate limiting steps in heterogeneous chemical reactions, and the nonlinear dependence of ozone loss on physical and chemical parameters.

Turco, R. P.↗
NASA NTRS1990

Review of model sensor studies on Pd/SnO2(110) surfaces

Studies performed at the National Institute of Standards and Technology on the model gas sensor system, Pd/SnO2(110), are reviewed. Adsorption and interfacial effects play a primary role in the gas sensing process, as they do in catalysis. For this reason, researchers have used a variety of surface sensitive techniques in the research, including x ray and ultraviolet photoelectron spectroscopies (XPS and UPS), low energy electron diffraction (LEED), and ion scattering spectroscopy (ISS). By combining these complementary techniques with in situ gas response (conductance) measurements, researchers were able to correlate directly sensor activity with the composition and structure of the Pd/SnO2 interface. Although the intent of this work is to develop an understanding of gas sensing mechanisms, its relevance to Pt/SnO2 catalytic systems is obvious.

Fryberger, Teresa B.↗
NASA NTRS2009

The Concept and Experimental Investigation of CO2 and Steam Co-electrolysis for Resource Utilization in Space Exploration

CO2 acquisition and utilization technologies will have a vital role in determining sustained and affordable life support and in-situ fuel production architectures for human and robotic exploration of Moon and Mars. For long-term human exploration to be practical, reliable technologies have to be implemented to capture and chemically reduce the metabolic CO2 from the cabin air to restitute oxygen consumption. Technologies that facilitate the in-situ capture and conversion of atmospheric CO2 to fuel are essential for a viable human mission to Mars and their demonstration on the moon is critical as well. This paper describes the concept and experimental investigation of a CO2 capture and reduction system that comprises an adsorption compressor and a CO2 and steam co-electrolysis unit. The process products include oxygen for life support and Syngas (CO and H2) for synthetic fuel production. Electrochemical performance in terms of CO2 conversion, oxygen production, and power consumption of a system with a capacity to process 1kg CO2 per day (1-person equivalent) will be discussed.

Stoots, Carl↗
DOE OSTI2020

2D Ising Model for Adsorption–induced Enantiopurification of Racemates

Mechanisms for the spontaneous transformation of achiral chemical systems into states of enantiomeric purity have important ramifications in modern pharmacology and potential relevance to the origins of homochirality in life on Earth. Such mechanisms for enantiopurification are needed for production of chiral pharmaceuticals and other bioactive compounds. Previously proposed chemical mechanisms leading from achiral systems to near homochirality are initiated by a symmetry–breaking step resulting in a minor excess of one enantiomer via statistical fluctuations in enantiomer concentrations. Subsequent irreversible processes then amplify the majority enantiomer concentration while simultaneously suppressing minority enantiomer production. Herein, equilibrium adsorption of amino acid enantiomer mixtures onto chiral and achiral surfaces reveals amplification of surface enantiomeric excess relative to the gas phase; i. e. enantiopurification of chiral adsorbates by adsorption. Furthermore, this adsorption–induced amplification of enantiomeric excess is shown to be well–describe by the 2D Ising model. More importantly, the 2D–Ising model predicts formation of homochiral monolayers from adsorption of racemic mixtures or prochiral molecules on achiral surfaces; i.e. enantiopurification with no apparent chiral driving force.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations

Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Integrated Bosch Process System Models for In-Situ Oxygen and Carbon Production

In-Situ Resource Utilization (ISRU) technology is a vital component to NASA’s mission of a sustainable presence on the Moon and Mars. Local resources can be leveraged to reduce resupply frequency and mass. Elements of the Bosch process, combined with the carbothermal reduction process, can produce oxygen on the lunar surface with minimal consumables. The Bosch process can also produce oxygen on the Martian surface by using the CO 2 -rich environment. Between both systems, adsorption pump, solar thermal energy, carbon formation reactor, and water recovery subsystems are modeled and integrated to create a functional model in MATLAB software. The model is used to simulate performance of the system and reduce mass, power, and volume requirements. This integrated system model provides a tool to scale ISRU technologies for oxygen and carbon production. The MATLAB model is created by developing a system of independent subsystem models that are solved for their quasi-steady state values which can be integrated with respect to time to determine the change in current states. A flexible time stepping method is used to ensure a high level of accuracy during periods of rapid change while still making use of a simple explicit integration method. The flexible time step is calculated for each independent subsystem and the minimum value from those is used as the overall time step. A flexible time step is calculated by dividing a resolution value, or the maximum change per time step, by the variables current rate of change. The maximum value from all points in space is used for subsystem models that contain multiple values. The process is done for every variable that is being monitored in each subsystem and the global minimum is used as that iteration’s timestep. Several assumptions used in the MATLAB model for fluid flow dynamics, such as 1-D gas flow through the sorption pump, are supported by modeling in Ansys Fluent software. The Lunar oxygen production system is outlined in Fig. 1. The carbothermal reduction subsystem uses solar energy to heat a mixture of lunar regolith and carbon powder to produce carbon monoxide. To begin, the carbon monoxide feeds to the modified Bosch subsystem along with hydrogen gas. The reactants then enter the carbon formation reactor where water and carbon powder are produced. Solar thermal energy is used to add energy to the reactor, but waste heat from the carbothermal process is another potential heat source. The water is collected and electrolyzed to produce hydrogen which reenters the Bosch subsystem, and the oxygen is stored for downstream use. The carbon powder is collected and feeds back into the carbothermal subsystem. The Martian oxygen production system uses the full Bosch process and is outlined in Fig 2. A CO 2 adsorption pump thermally cycles to scrub and pressurize CO 2 from the environment. Along with an initial supply of hydrogen, the reactants enter the Reverse Water Gas Shift Reactor (RWGSR) which produces carbon monoxide and water. Carbon monoxide and unreacted hydrogen enter the carbon formation reactor to produce water and carbon powder. The water is collected from both reactors and electrolyzed to reintroduce hydrogen and store oxygen for propellant production or life support. Carbon is removed from the carbon formation reactor and stored. The adsorption pump utilizes rapid cycle temperature swings within a stack of zeolite coated surfaces. The subsystem model solves 1-D quasi-steady conservation laws of the quasi-steady form, shown in Eq. 1, for the gas stream and heat exchange liquid to predict performance parameters such as breakthrough capacity and optimum cycle time. The source term S is used to capture interactions between the fluid flows and the sorbent. A quasi-steady-state scheme is used where no time derivatives appear in the governing equations, except for those in the source terms. This results in an autonomous system, where ∂F/∂x = ƒ(F). The fluxes F are provided at the inlet, and an explicit method is used to solve for the spatial distribution of F. The heat and mass flows to the sorbent are then extracted from the source terms. These flows are numerically integrated to produce a 1-D solution for the system’s state as a function of both time and space. The body of the adsorption pump is separated into two semi-independent models: the heat exchanger fluid flow and gas flow through the zeolite coated surfaces. Both models are solved using the above-described method to find a 1-D solution as a function of space and interact only once a timestep is taken. The interaction point is the sorbent through which all heat transfer between the two models must occur. Sorbent mass adsorption is calculated using the Lagergren model, shown in Eq. 2, where the transfer coefficient, λ D , is found by solving a system of nondimensionalized equations derived by using the heat and mass transfer analogy for transport phenomena. Using Grade 544 Type 13X zeolite as the sorbent material, the equilibrium concentration, θ eq , is calculated using the k-site Langmuir isotherm and fit parameters. Additionally, the enthalpy of adsorption used in the model is computed by interpolation of available data [1]. The subsystem model was validated using the Rapid Cycle Temperature Swing Adsorption (RC-TSA) pump. The solar thermal energy subsystem focuses on a solar concentrator concept with a heat exchanger to heat the reactants before entering the carbon formation reactor. The subsystem model assumes a fixed solar flux and reflector efficiency to calculate the reactant temperature given the incoming temperature, pressure, and exchanger geometry. The receiver is a custom manufactured series of copper blocks with serpentine channels to increase its surface area and the residence time of the reactants to heat up to 550 °C. The subsystem model was validated using a heat exchanger developed at NASA Glenn Research Center (GRC). The solar thermal energy subsystem focuses on a solar concentrator concept with a heat exchanger to heat the reactants before entering the carbon formation reactor. The subsystem model assumes a fixed solar flux and reflector efficiency to calculate the reactant temperature given the incoming temperature, pressure, and exchanger geometry. The receiver is a custom manufactured series of copper blocks with serpentine channels to increase its surface area and the residence time of the reactants to heat up to 550 °C. The subsystem model was validated using a heat exchanger developed at NASA Glenn Research Center (GRC).

In situ Resource Utilization↗
DOE OSTI2023

DOE-VFP; Surface Engineered Multifunctional Zeolite Composite for Photodegradation of Per- and Polyfluoroalkyl substances (PFAS) in Aqueous Medium

Per- and Polyfluoroalkyl substances (PFAS) are widely used compounds proven to bioaccumulate and result in detrimental health effects. On October 18, 2021 the United States Environmental Pollution Agency (EPA) released a strategic roadmap to address PFAS that includes the investment in effective research that accelerates cleanup. Existing water treatment technologies for PFAS removal are based on adsorptive removal, are commonly single-use and result in pollutant-laden waste, leading to costly disposal processes. Here we proposed the development of a zeolite-TiO 2 composite for removal and degradation of PFAS. The composite is advantageous as it can be easily integrated into water treatment facilities, is multifunctional, and minimizes waste through regeneration. We studied the adsorptive capacity of zeolites 13X, 3A, 4A and 5A for an anionic PFAS surrogate, methyl orange (MO). Zeolite 3A showed the highest adsorptive capacity, followed by 4A, 5A, and 13X when incubated with 15 ppm MO for 3 hours. Depositing Au-nanospheres on the zeolites surface reduced MO adsorption for all zeolites. We also investigated the photodegradation capacity of TiO 2 , Fe 2 O 3 , Au-TiO 2 , and Au-Fe 2 O 3 , ranking their performance as TiO2 > Fe2O3 > Au-TiO 2 > Au-Fe 2 O 3 under 254 nm light in a 10 ppm MO solution. Our results highlight the favorable adsorption of small pore size zeolites for PFAS surrogates and the potential of TiO2 as a photocatalyst for PFAS degradation. We can further study and integrate the composite's components at our home institution. Other notable achievements of our VFP team includes the submission of two funding proposals, two poster presentations and one invited talk thus showcasing our progress.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2003

Integrated Testing of a Carbon Dioxide Removal Assembly and a Temperature-Swing Adsorption Compressor for Closed-Loop Air Revitalization

Accumulation and subsequent compression of carbon dioxide that is removed from space cabin are two important processes involved in a closed-loop air revitalization scheme of the International Space Station (ISS). The carbon dioxide removal assembly (CDRA) of ISS currently operates in an open loop mode without a compressor. This paper describes the integrated test results of a flight-like CDRA and a temperature-swing adsorption compressor (TSAC) for carbon dioxide removal and compression. The paper provides details of the TSAC operation at various CO2 loadings and corresponding performance of CDRA.

Knox, J. C.↗
DOE OSTI2021

Sustainable production of 5-hydroxymethyl furfural from glucose for process integration with high fructose corn syrup infrastructure

5-Hydroxymethyl furfural (HMF) is a platform chemical, which can be derived from lignocellulosic biomass, and used for production of liquid fuels and polymers. We demonstrate a process for production of HMF using sequential enzymatic and catalytic reactions of glucose to synthesize HMF, and simulated-moving-bed (SMB) separation to purify HMF. The adsorption thermodynamic parameters of glucose, fructose, and HMF on a commercial chromatography resin are experimentally determined for modeling the SMB-based HMF production process. The experimental data are used to develop a rigorous process model and then estimate the cost of production. Chromatographic separation of HMF has 16% lower operating costs compared to an extraction-based process and has a minimum selling price of approximately $1478 per ton. We demonstrate that the HMF process can be integrated with the high fructose corn syrup (HFCS) process, and we performed analyses considering two systems including construction of a new integrated facility and retrofitting an existing HFCS facility to produce HMF. Our analyses suggest that the latter approach is a promising short-term low-risk strategy to advance the HMF production technology to commercial scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Arsenic Removal by Continuous Flow-Through Iron Electrocoagulation and Downstream Steps under Environmentally Relevant Conditions

Arsenic (As) contamination in drinking water is a major health concern. This study investigated As(III) and As(V) removal by continuous flow-through iron electrocoagulation (EC) under varying iron doses and water chemistry conditions. Effective arsenic removal (>90% of 100 µg/L) was achieved with a low iron dose of 5 mg/L and a short EC reactor residence time of 11 s that was followed by flocculation and settling. Removal was primarily through adsorption of As(III) and As(V) to the EC-generated Fe(III) oxyhydroxide solids ferrihydrite and lepidocrocite. For influents containing As(III), oxidation of As(III) to As(V) also occurred. The removal processes occurred in both the EC reactor and downstream treatment. EC-generated reactive solids with high surface area and adsorption capacity provided better arsenic removal than with preformed adsorbents. The removed arsenic remained largely immobile in the EC-generated solids. The extent of arsenic removal was generally similar across pH 6 to 8. Phosphate (1 mg/L as P) inhibited the removal of both arsenic species. Dissolved silica (20 mg/L as SiO2) suppressed As(III) removal but had little effect on the amount of As(V) removed. In addition to thermodynamic effects on adsorption equilibria, pH and co-occurring phosphate and silica influenced removal rates by affecting iron oxidation, nucleation, and aggregation kinetics. The results integrate mechanistic understanding with treatment performance, providing insight relevant to both fundamental research and the application of EC in water treatment.

Arsenic, electrocoagulation, iron oxide, phosphate↗
DOE OSTI2025

Near-cryogenic direct air capture using adsorbents

Direct air capture (DAC) of CO 2 is a key component in the portfolio of negative emissions technologies for mitigating global warming. However, even with the most potent amine sorbents, large-scale DAC deployment remains limited by high energy and capital costs. Recently, adsorbents relying on weak interactions with CO 2 have emerged as a potential alternative, thanks to their rapid adsorption kinetics and superior long-term stability, particularly under sub-ambient conditions (∼253 K). Despite these advantages, their use is hindered by the need for a water-removal process, location-specific constraints, and insufficient working capacity even in cold climates. In this study, we hypothesized that further reducing the adsorption temperature to a near-cryogenic range (160–220 K) could enable cost-effective DAC by utilizing the full potential of physisorbents. We primarily consider integrating DAC with a relatively untapped source of cold energy—liquified natural gas (LNG) regasification—to perform near-cryogenic DAC. From large-scale molecular simulations, Zeolite 13X and CALF-20 were identified as promising candidates. These materials were subsequently examined through experiments, including breakthrough analyses at 195 K. Their high CO 2 sorption capacity (4.5–5.5 mmol g −1 ), combined with a low desorption enthalpy and robust long-term stability, led to a threefold reduction in the levelized cost of capture (down to 68.2 USD per tonne CO 2 ). Estimates of the global LNG regasification resource suggest that LNG–DAC coupling could potentially enable the capture of 103–142 megatonnes of CO 2 annually as of 2050.

Kim, Seo-Yul [Georgia Institute of Technology, Atl↗
NASA NTRS2000

Continuous Processing With Mars Gases

Current Martian missions call for the production of oxygen for breathing, and fuel and oxygen for propulsion to be produced from atmospheric carbon dioxide (CO2). Adsorption and freezing are the two methods considered for capturing CO2 from the atmosphere. However, the nitrogen (N2) and argon (Ar), which make up less than 5 percent of the atmosphere, cause difficulties with both of these processes by blocking the CO2. This results in the capture process rapidly changing from a pressure driven process to a diffusion controlled process. To increase the CO2 capture rates, some type of mechanical pump is usually proposed to remove the N2 and Ar. The N2 and Ar are useful and have been proposed for blanketing and pressurizing fuel tanks and as buffer gas for breathing air for manned missions. Separation of the Martian gases with the required purity can be accomplished with a combination of membranes. These membrane systems do not require a high feed pressure and provide suitable separation. Therefore, by use of the appropriate membrane combination with the Martian atmosphere supplied by a compressor a continuous Supply Of CO2 for fuel and oxygen production can be supplied. This phase of our program has focused on the selection of the membrane system. Since permeation data for membranes did not exist for Martian atmospheric pressures and temperatures, this information had to be compiled. The general trend as the temperature was lowered was for the membranes to become more selective. In addition, the relative permeation rates between the three gases changed with temperature. The end result was to provide design parameters that could be used to separate CO2 from N2 and Ar. This paper will present the membrane data, provide the design requirements for a compressor, and compare the results with adsorption and freezer methods.

Parrish, Clyde↗
NASA NTRS2001

Continuous Processing with Mars Gases

Current Martian missions call for the production of oxygen for breathing, and fuel and oxygen for propulsion to be produced from atmospheric carbon dioxide (CO2). Adsorption and freezing are the two methods considered for capturing CO, from the atmosphere. However, the nitrogen (N2) and argon (Ar), which make up less than 5 percent of the atmosphere, cause difficulties with both of these processes by blocking the CO2, This results in the capture process rapidly changing from a pressure driven process to a diffusion controlled process. To increase the CO, capture rates, some type of mechanical pump is usually proposed to remove the N2 and Ar. The N2 and Ar are useful and have been proposed for blanketing and pressurizing fuel tanks and as buffer gas for breathing air for manned missions. Separation of the Martian gases with the required purity can be accomplished with a combination of membranes. These membrane systems do not require a high feed pressure and provide suitable separation. Therefore, by use of the appropriate membrane combination with the Martian atmosphere supplied by a compressor a continuous supply of CO2 for fuel and oxygen production can be supplied. This phase of our program has focused on the selection of the membrane system. Since permeation data for membranes did not exist for Martian atmospheric pressures and temperatures, this information had to be compiled. The general trend as the temperature was lowered was for the membranes to become more selective. In addition, the relative permeation rates between the three gases changed with temperature. The end result was to provide design parameters that could be used to separate CO2 from N2 and Ar. This paper will present the membrane data, provide the design requirements for a compressor, and compare the results with adsorption and freezer methods.

Parrish, Clyde↗
DOE OSTI2022

On the mechanisms of ion adsorption to aqueous interfaces: air-water vs. oil-water

The adsorption of ions to water-hydrophobe interfaces influences a wide range of phenomena, including chemical reaction rates, ion transport across biological membranes, and electrochemical and many catalytic processes; hence, developing a detailed understanding of the behavior of ions at water-hydrophobe interfaces is of central interest. Here, we characterize the adsorption of the chaotropic thiocyanate anion (SCN − ) to two prototypical liquid hydrophobic surfaces, water-toluene and water-decane, by surface-sensitive nonlinear spectroscopy and compare the results against our previous studies of SCN − adsorption to the air-water interface. For these systems, we observe no spectral shift in the charge transfer to solvent spectrum of SCN − , and the Gibb’s free energies of adsorption for these three different interfaces all agree within error. We employed molecular dynamics simulations to develop a molecular-level understanding of the adsorption mechanism and found that the adsorption for SCN − to both water-toluene and water-decane interfaces is driven by an increase in entropy, with very little enthalpic contribution. This is a qualitatively different mechanism than reported for SCN − adsorption to the air-water and graphene-water interfaces, wherein a favorable enthalpy change was the main driving force, against an unfavorable entropy change.

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

A Water-Resistant Hydrogen-Bonded Organic Framework for Ethane/Ethylene Separation in Humid Environments

The separation of ethane (C 2 H 6 ) and ethylene (C 2 H 4 ) represents a crucial process for the production of polymer-grade C 2 H 4 , and adsorptive separation holds enormous promise for this industrially important but challenging task. Furthermore we report a new hydrogen-bonded organic frameworks (HIAM-102) with suitable channel and superhydrophobicity for preferential adsorption of C 2 H 6 over C 2 H 4 . HIAM-102 shows a C 2 H 6 /C 2 H 4 IAST selectivity of 1.9 and C 2 H 6 uptake of 48.25 cm 3 /g at 1 bar and 298 K. Benefitted from the hydrophobic pore surface, it can well-separate C 2 H 6 and C 2 H 4 under highly humid conditions as confirmed by experimental column breakthrough measurements. Computational calculations provide additional support for the experimental observations that the nonpolar channel of HIAM-102 interact favorably with C 2 H 6 over C 2 H 4 .

36 MATERIALS SCIENCE↗