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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

The adsorption and decomposition of CO on Pt/111/.

A cylindrical mirror electron energy analyzer has been used to study the adsorption and decomposition of CO on an initially clean Pt(111) surface. The observed rate of adsorption and fractional surface coverage as a function of CO exposure are identical to those observed previously in this laboratory by a flash filament adsorption technique. This result provides an absolute calibration of the Auger spectrometry system for carbon and oxygen. Beam-induced decomposition of CO was observed at high incident fluxes. The surface oxygen coverage decreased exponentially to zero during electron bombardment, while surface carbon decreased and then levelled off at a finite value. CO adsorption studies on this carbon contaminated surface showed decreasing CO adsorption rate and decreasing saturation coverage with increasing carbon contamination.

Martinez, J. M.↗
NASA NTRS1981

Adsorption of xenon and krypton on shales

A method that uses a mass spectrometer as a manometer is employed in the measurement of Xe and Kr adsorption parameters on shales and related samples, where gas partial pressures were lower than 10 to the -11th atm, corresponding adsorption coverages are only small fractions of a monolayer, and Henry's Law behavior is expected and observed. Results show heats of adsorption in the 2-7 kcal/mol range, and Henry constants at 0-25 C of 1 cu cm STP/g per atmosphere are extrapolated. Although the adsorption properties obtained are variable by sample, the range obtained suggests that shales may be capable of an equilibrium adsorption with modern air high enough to account for a significant fraction of the atmospheric inventory of Xe, and perhaps even of Kr. This effect will nevertheless not account for the factor-of-25 defficiency of atmospheric Xe, in comparison with the planetary gas patterns observed in meteorites.

Podosek, F. A.↗
NASA NTRS1982

Adsorption of humic acids and trace metals in natural waters

Studies concerning the interactions between suspended hydrous iron oxide and dissolved humic acids and trace metals are reported. As a major component of dissolved organic matters and its readiness for adsorption at the solid/water interface, humic acids may play a very important role in the organometallic geochemistry of suspended sediments and in determining the fate and distribution of trace metals, pesticides and anions in natural water systems. Most of the solid phases in natural waters contain oxides and hydroxides. The most simple promising theory to describe the interactions of hydrous iron oxide interface is the surface complex formation model. In this model, the adsorptions of humic acids on hydrous iron oxide may be interpreted as complex formation of the organic bases (humic acid oxyanions) with surface Fe ions. Measurements on adsorptions were made in both fresh water and seawater. Attempts have been made to fit our data to Langmuir adsorption isotherm. Adsorption equilibrium constants were determined.

Leung, W. H.↗
NASA NTRS1986

Comparative isosteric ion adsorption for minerals

A comparative isosteric ion adsorption study for minerals (kaolinite, rutile, and quartz) was performed in aqueous solutions of CaCl2, LaCl3, and Th(NO3)4 in the presence of the neutral salt NaCl. It was observed that the concentration of Ca(2+) ions required to produce a standard reduction in the electrophoretic mobility of mineral particles was always appreciably greater than the concentration required for the Th(4+) ions. The effectiveness of adsorption of the cations differed from particle to particle and showed that ion adsorption on a mineral surface depends, among other things, on the nature of the mineral surface and on the particular adsorbed cation. The number of cation binding sites on mineral surfaces and the electrochemical free energies of cation adsorption were calculated. It was found that the adsorption energy of La(3+) and Th(4+) ions on rutile, kaolinite, and quartz was greater than that of Ca(2+) on these minerals.

Omenyi, Samuel N.↗
NASA NTRS1994

Simultaneous adsorption of CO2 and H2O under Mars-like conditions and application to the evolution of the Martian climate

The Martian regolith is the most substantial volatile reservoir on the planet; it holds CO2 as adsorbate, and can exchange that CO2 with the atmosphere-cap system over timescales of 10(exp 5) to 10(exp 6) years. The climatic response to insolation changes caused by obliquity and eccentricity variations depends in part on the total reservoir of adsorbed CO2. Previous estimates of the adsorbate inventory have been made by measuring the adsorptive behavior of one or more Mars-analyog materials, and deriving an empirical equation that described that adsorption as a function of the partial pressure of CO2 and the temperature of the regolith. The current CO2 inventory is that which satisfies adsorptive equilibrium, observed atmospheric pressure, and no permanent CO2 caps. There is laboratory evidence that H2O poisons the CO2 adsorptive capacity of most materials. No consideration of CO2 - H2O co-adsorption was given in previous estimates of the Martian CO2 inventory, although H2O is present in the vapor phase, and so as adsorbate, throughout the regolith.

Zent, Aaron P.↗
NASA NTRS1997

Effects of Humidity Swings on Adsorption Columns for Air Revitalization: Modeling and Experiments

Air purification systems are necessary to provide clean air in the closed environments aboard spacecraft. Trace contaminants are removed using adsorption. One major factor concerning the removal of trace contaminants is relative humidity. Water can reduce adsorption capacity and, due to constant fluctuations, its presence is difficult to incorporate into adsorption column designs. The purpose of the research was to allow for better design techniques in trace contaminant adsorption systems, especially for feeds with water present. Experiments and mathematical modeling research on effects of humidity swings on adsorption columns for air revitalization were carried out.

LeVan, M. Douglas↗
DOE OSTI2026

Adsorption-based direct air capture using hierarchical porous composites prepared via confined-space crystallization

Capturing CO₂ at trace concentration remains a critical challenge in sustainable carbon management via adsorption, as conventional adsorbents suffer from low CO₂ selectivity, poor moisture tolerance, and energy-intensive regeneration requirements. Here, we report a hierarchical Ba²⁺-exchanged silicoaluminophosphate (Ba²⁺-CSAPO-34) composite synthesized via confined-space crystallization within an activated carbon matrix. Comprehensive characterization revealed a confined nucleation mechanism and the successful incorporation of Ba²⁺ active sites within the SAPO-34 framework, achieved via a two-step liquid ion-exchange protocol. The core-shell architecture combines the selective CO₂ binding of Ba²⁺-functionalized SAPO-34 with the hydrophobic protection of the carbon shell. Fixed-bed adsorption tests demonstrated strong CO₂ binding (at 500-2500 ppm), no roll-up, and effective suppression of water affinity, while maintaining high selectivity even at 90% relative humidity. A phenomenological adsorption model, validated against dynamic breakthrough data, accurately predicted dynamic adsorption behavior under real-world operating conditions, enabling rational process design for direct air capture (DAC) and closed-loop life support systems. Furthermore, these results establish Ba²⁺-CSAPO-34 as a scalable, moisture-resistant adsorbent that addresses key limitations in trace CO₂ capture, advancing practical implementation of carbon removal technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Antimony stable isotope fractionation during adsorption onto birnessite: A molecular perspective from X-ray absorption spectroscopy and density functional theory

Sorption of antimony (Sb) onto birnessite significantly influences the fate of Sb in oceanic and terrestrial environments and fractionates Sb isotopes. Nevertheless, little is known about Sb isotopic fractionation during its adsorption on birnessite. Here, in this study, we show the value of Δ 123 Sb adsorbed-aqueous increases from −0.398 to −0.332 ‰ in 1 h and then decreases and stabilizes at −0.384 ‰ in 72 h. The enrichment of the light Sb isotope is predominantly due to the distortion of the octahedral symmetry. X-ray absorption spectroscopy results indicate Sb first forms a double-corner-sharing complex on birnessite and then transforms to a double-edge-sharing complex during adsorption. The optimized bond distances for double-corner-sharing (3.37 Å) and double-edge-sharing (2.90 Å) complexes calculated using density functional theory (DFT) fits well with the structure (3.41 and 3.00 Å) revealed by X-ray absorption spectroscopy, respectively. The fractionation derived from reduced partition function ratios calculated using DFT aligns well with the experimental results. Therefore, the variation in Sb isotopic fractionation during adsorption is attributed to the evolving structure of Sb complexes on birnessite. Our results demonstrate the isotopic fractionation of Sb during adsorption on birnessite and provide a molecular-scale understanding of Sb behavior, contributing to the correct reconstruction of the Sb isotope composition of ancient seawater using ferromanganese crusts and nodules, and efforts to trace Sb migration in epigenetic mining environments.

Adsorption↗
DOE OSTI2024

Adsorption Equilibrium, Kinetics, and Column Breakthrough Data for Aqueous Solutions of Binary-Acid and Ternary-Acid Mixtures of Acetic Acid, Butyric Acid, and Lactic Acid on IRN-78 Ion-Exchange Resin at Initial pH Levels of ∼3–7 and at 25–55 °C

This work is part of an effort to develop thermophysical property data and models supporting adsorptive process development for organic acid separation from a dilute aqueous solution of fermentation broth. It presents systematic experimental measurements for aqueous-phase adsorption equilibrium, kinetics, and column breakthrough for three binary-acid aqueous mixtures (acetic acid + lactic acid, butyric acid + lactic acid, and acetic acid + butyric acid) and one ternary-acid aqueous mixture (acetic acid + butyric acid + lactic acid) on Amberlite IRN-78 ion-exchange resin. The equilibrium measurements covered broad ranges of the initial acid concentration (100–400 mmol/L), initial pH (∼3–7), and temperature (25–55 °C). The equilibrium data for the binary-acid and ternary-acid aqueous mixtures indicate selective adsorption of lactic acid at initial pH levels of ∼3 and 4, while acetic acid and butyric acid are selectively adsorbed at initial pH levels of 5, 6, and 7. The subsequent kinetics and column breakthrough experiments were performed at 200 mmol/L with equimolar ratios, an initial pH of 6, and 25 °C. In conclusion, the measurements provide essential data sets for rigorous thermodynamic modeling and process simulation of adsorptive separation processes for organic acid separation from fermentation broth.

Adsorption↗
DOE OSTI2026

Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal–Organic Framework

The efficient separation of alkane isomers with similar physicochemical properties remains a persistent challenge for the petrochemical industry. Adsorptive separation using metal− organic frameworks (MOFs) offers an energy-efficient alternative to conventional distillation. Herein, we report temperature swing discrimination of hexane isomers with different degrees of branching using MIL-120, a rigid aluminum pyromellitate-based MOF. MIL-120 features uniform one-dimensional channels with an aperture of ∼5.5 Å. At 30 °C, it selectively adsorbs linear and monobranched hexanes while excluding the dibranched isomer. Upon heating to 120 °C, both mono- and dibranched isomers are completely excluded, whereas linear hexane remains strongly adsorbed. Breakthrough experiments validate the temperature swing separation performance. Adsorption heat analysis combined with ab initio calculations provides a quantitative measure of distinct differences in adsorption enthalpies, binding energies, and diffusion barriers responsible for the observed separation efficiency, highlighting the potential of this MOF for efficient separation of alkane isomers via temperature swing adsorption.

Adsorption↗
DOE OSTI2026

Thermodynamically consistent incorporation of the Langmuir adsorption model into compressible fluctuating hydrodynamics

For a gas–solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir adsorption model with compressible fluctuating hydrodynamics. To this end, we derive a thermodynamically consistent mass–energy update scheme that accounts for how the mass and energy variables in the gas and surface subsystems should be updated according to the changes in the number of molecules of each species in each subsystem due to adsorption and desorption events. By performing a stochastic analysis for the ideal Langmuir model and the full hydrodynamic system, we analytically confirm that our mass–energy update scheme captures thermodynamic equilibrium predicted by equilibrium statistical mechanics. We find that an internal energy correction term is needed, which is attributed to the difference in the mean kinetic energy of gas molecules colliding with the surface from that computed from the Maxwell–Boltzmann distribution. By performing an equilibrium simulation study for an ideal gas mixture of CO and Ar, with CO undergoing reversible adsorption, we validate our overall simulation method and implementation.

Adsorption↗
DOE OSTI2025

Strong adsorption of guanidinium cations to the air–water interface

Combining Deep-UV second harmonic generation spectroscopy with molecular simulations, we confirm and quantify the specific adsorption of guanidinium cations to the air–water interface. Using a Langmuir analysis of measurements at multiple concentrations, we extract the Gibbs free energy of adsorption, finding it larger than typical thermal energies. Molecular simulations clarify the role of polarizability in tuning the thermodynamics of adsorption, and establish the preferential parallel alignment of guanidinium at the air–water interface. As a polyatomic cation, guanidinium represents one of the few examples of a positively charged species to exhibit a propensity for the air-water interface. As such, these results expand on the growing body of work on specific ion adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multigas Adsorption with Single-Site Cooperativity in a Metal-Organic Framework

Cooperative gas adsorption in metal-organic frameworks (MOFs) is a rare phenomenon that generally involves long-range communication between multiple binding sites. We demonstrate a MOF containing cobalt(II)-methyl sites that selectively and reversibly capture two carbon monoxide (CO) molecules per site, leading to record-high adsorption capacities at ambient temperatures and pressures. Gas adsorption and structural, spectroscopic, and computational analyses support a mechanism in which binding of one CO molecule triggers a spin transition, followed by binding of a second CO molecule and migratory insertion of the first CO molecule into the cobalt-methyl bond to form an acetyl. The greater binding affinity associated with the second CO results in sigmoidal adsorption isotherms, a hallmark of cooperativity and phase-change materials, despite the absence of long-range interactions within the framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Selective adsorption of L- and D-amino acids on calcite: Implications for biochemical homochirality

The emergence of biochemical homochirality was a key step in the origin of life, yet prebiotic mechanisms for chiral separation are not well constrained. Here we demonstrate a geochemically plausible scenario for chiral separation of amino acids by adsorption on mineral surfaces. Crystals of the common rock-forming mineral calcite (CaCO(3)), when immersed in a racemic aspartic acid solution, display significant adsorption and chiral selectivity of d- and l-enantiomers on pairs of mirror-related crystal-growth surfaces. This selective adsorption is greater on crystals with terraced surface textures, which indicates that d- and l-aspartic acid concentrate along step-like linear growth features. Thus, selective adsorption of linear arrays of d- and l-amino acids on calcite, with subsequent condensation polymerization, represents a plausible geochemical mechanism for the production of homochiral polypeptides on the prebiotic Earth.

Calcium Carbonate/metabolism↗
NASA NTRS2014

Evaluating the Adsorptive Capacities of Chemsorb 1000 and Chemsorb 1425

The Air Revitalization Lab at KSC tested Chemsorb 1000 and 1425, two candidate sorbents for use in future air revitalization technologies being evaluated by the ARREM project. Chemsorb 1000 and 1425 are granular coconut-shell activated carbon sorbents produced by Molecular Products, Inc. that may be used in the TCCS. Chemsorb 1000 is a high grade activated carbon for organic vapor adsorption. In contrast, Chemsorb 1425 is a high-grade impregnated activated carbon for adsorption of airborne ammonia and amines. Chemsorb 1000 was challenged with simulated spacecraft gas streams in order to determine its adsorptive capacities for mixtures of volatile organics compounds. Chemsorb 1425 was challenged with various NH3 concentrations to determine its adsorptive capacity.

Evaluating↗
DOE OSTI2025

A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy

We present a transferable force field for water in proton-exchanged, alkali (Li, Na, K, Rb, and Cs) metal-exchanged, and alkaline-earth (Mg, Ca, Sr, and Ba) metal-exchanged zeolites. The fitting methodology is based on adsorbate–adsorbent interaction energies obtained from periodic density functional theory calculations and corrected using the coupled-cluster method applied to small model clusters. To ensure an accurate prediction of both adsorption and diffusion properties of water, sets of configurations that sample both adsorption sites and intracrystalline hopping transition states were used in the fitting. The quality of the force field is assessed for a wide range of zeolites with different topologies and chemical compositions, demonstrating good agreement between theoretical predictions and experimental measurements of water adsorption and diffusion.

Adsorption↗
DOE OSTI2024

Data for: Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering

Data package for manuscript "Competitive and Cooperative Effects of Chloride on Palladium(II) Adsorption to Iron (Oxyhydr)oxides: Implications for Mobility During Weathering" by Emily G. Wright, Xicheng He, Elaine D. Flynn, Daniel E. Giammar, and Jeffrey G. Catalano. The manuscript will be submitted to Geochimica et Cosmochimica Acta. This dataset contains adsorption results from experiments designed to investigate the effect of chloride on Pd(II) adsorption to hematite and 2-line ferrihydrite. This includes lab experiments reacting suspensions of the minerals with various amounts of Pd and chloride at pH 4. We also characterized adsorbed Pd with X-ray absorption fine structure spectroscopy.

58 GEOSCIENCES↗
DOE OSTI2024

Temperature effects on adsorption and capillarity water retention mechanisms in constrained unsaturated soils

Abstract This paper focuses on the impact of elevated temperatures on the adsorptive and capillarity water retention mechanisms of unsaturated soils under constrained (constant volume) conditions. This topic is critical for simulating the thermo-hydraulic behavior of soils in hydrogeological or geotechnical applications, including climate change effects on near surface soils, energy piles or soil borehole thermal energy storage systems in unsaturated soil layers, and buffers for geological nuclear waste repositories. A nonisothermal soil water retention curve (SWRC) that separately considers the temperature-dependency of the key parameters governing adsorptive and capillarity water retention mechanisms and soil physical parameters (e.g., surface tension, contact angle, adsorption capacity, cation exchange capacity, mean cavitation suction, air entry value and equilibrium film thickness) was developed to provide insights into the impact of temperature on water retention over the full suction range. The nonisothermal SWRC was validated using experimental data on high plasticity clays, with a good prediction of temperature effects on adsorption and capillarity water retention mechanisms in constrained unsaturated soils.

Lu, Yu↗