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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Effects of ion adsorption on graphene oxide films and interfacial water structure: A molecular-scale description

Herein we discuss graphene oxide as a promising, emerging separation material, as it is durable, dispersible in water, and has naturally forming functional groups. Bulk studies using graphene oxide flakes have demonstrated impressive metal adsorption. However, little interfacial information about water and metal organization near graphene oxide is available. A mechanistic understanding of water and ions interactions with graphene oxide films is critical toward advanced separations, including improved sorption efficiency and membrane regeneration. We study metal ion and local water organization near graphene oxide thin films formed at the air/water interface. These films are not typical membranes and allow us to determine nanoscale information about the graphene oxide-water interface. We accomplish this with x-ray reflectivity (XR), x-ray fluorescence near total reflection (XFNTR), and vibrational sum frequency generation spectroscopy (SFG). These interface-specific techniques provide the electron density profile normal to the interface, number of adsorbed ions, and information about the orientational ordering and hydrogen-bonding network of interfacial water, respectively. Via XFNTR and SFG, we find that trivalent yttrium ions preferentially adsorb to graphene oxide and affect its structure, compared to divalent strontium and monovalent cesium ions. Two different interfacial water populations can be described, based on their hydrogen bonding strength, and the adsorbed ions affect these populations differently. These results provide fundamental information about ion and water organization at the interface and help address the large computational-experimental agreement gap for graphene oxide systems. Additionally, they are relevant for improved soft-scaffold graphene oxide membranes and downstream applications.

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

Removal of iodine (I- and IO3-) from aqueous solutions using CoAl and NiAl layered double hydroxides

The treatment of radioactive iodine released from nuclear power plants and radiological waste disposal sites is of great concern due to its high mobility and toxicity. In particular, iodide (I-) and iodate (IO3-) are the major iodine species of concern under various pHs and groundwater conditions. Herein, CoAl and NiAl layered double hydroxides (LDHs) were synthesized by a hydrothermal method and investigated to identify the removal mechanisms and efficiencies of both I- and IO3-. Both CoAl and NiAl LDHs exhibited rapid iodine removal processes within 20 min, following the pseudo-second-order model via ion-exchange with parent NO3- anion in the LDHs. The CoAl LDH’s maximum sorption capacities for I- and IO3- were about 1.67 and 2.16 mmol g-1, respectively, whereas for the NiAl LDH, these were about 2.10 and 2.26 mmol g-1, and they followed the Langmuir isotherm model. Interestingly, both the CoAl and NiAl LDHs showed a preferential ion-exchange affinity for IO3- over I-, which was attributed to the structural similarity of the IO3- and NO3- as well as new formation of secondary Co(or Ni)(IO3)2·2H2O phases. In addition, a desorption study indicated that the selectivity order was SO42- = IO3- = OH- > HCO3- > Cl- > NO3- = I- and demonstrated the higher retention of the IO3- than I- anion. This study provides insights into promising iodine sorbents and the different removal mechanisms of I- and IO3- using CoAl and NiAl LDHs.

Kang, Jaehyuk↗
DOE OSTI2024

Microwave-assisted synthesis of mixed-linker covalent organic frameworks enabling tunable and ultrahigh iodine capture

The use of covalent organic frameworks (COFs) for hazardous radioiodine capture has been highly sought after recently. However, the synthesis of high-performance COF adsorbents while circumventing the limitations of traditional solvothermal methods remains largely unexplored. Herein, we for the first time combine microwave-assisted synthesis and mixed-linker strategy to fabricate multivariate COF adsorbents (X% OMe-TFB-BD COFs, X% = 0, 33, 50, 67, and 100 mol%) with varying ratios of benzidine (BD) and 3,3'-dimethoxylbenzidine (BD-OMe) linkers in a rapid and facile manner. Adjusting the BD-OMe/BD mole ratios has led to distinct variations in density, crystallinity, porosity, morphology, and thermal/chemical stability of the resultant COFs, which empowered fine-tuning of the adsorption performance towards static iodine vapor. Remarkably, the 50% OMe-TFB-BD COF exhibited an ultrahigh iodine adsorption capability of 8.2 g g –1 , surpassing those of single-component COFs, mixed-linker COFs with other methoxy content, physically blended mixtures, and most existing COF adsorbents. Moreover, 50% OMe-TFB-BD COF was recyclable seven times without obvious loss in its adsorption capacity. Finally, this work underscores the substantial potential of microwave-assisted mixed-linker strategy as a viable approach for developing multivariate COFs with shortened reaction times, precisely tailored pore environment, and tunable sorption properties, which are of considerable promise for environmental remediation and other niche applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A novel catalytic method for low-energy CO2 capture

High-energy associated with slow absorption-desorption kinetics remains a major challenge of all chemisorption-based CO2 capture technologies, particularly during solvent regeneration. A novel catalytic sorption system, based on aqueous piperidine (C5H10-NH) activated by a deep eutectic solvent (DES), was developed in this research to overcome the challenge.

CO2 capture↗
DOE OSTI2021

Mechanisms of internal curing water release from retentive and non-retentive superabsorbent polymers in cement paste

This paper examines the mechanisms of desorption within cement pastes for superabsorbent polymers (SAP) with different sorption kinetics: retentive and non-retentive (self-releasing). Despite the different behavior in solution, both SAP types mitigated the autogenous shrinkage of cement pastes. {sup 1}H NMR and X-ray tomography showed that the cavities formed by both SAP types were saturated until 9–11 h after mixing, while the entrained water in the cavities redistributed to the cement matrix afterwards. In particular, the non-retentive SAP might have rapidly released the absorbed water, but the released water stayed in the original cavities. Therefore, the behavior of the SAP in the pore solution may not completely determine their internal curing performance in cement pastes. In particular, the initial absorption that forms the solution-filled cavities might be more important than whether the SAP are able to retain the solution for extended periods of time or not.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Portlandite solubility and Ca2+ activity in presence of gluconate and hexitols

The current paper investigates the impact of gluconate, D-sorbitol, d-mannitol and D-galactitol on calcium speciation at high pH values by i) solubility measurements of portlandite (Ca(OH){sub 2}) and ii) potentiometric titration measurements of calcium salt solutions. Thermodynamic modelling was used to fit the chemical activities of Ca{sup 2+} and OH{sup −} ions and thus to determine the strength and kind of the different Ca-organic-hydroxide complexes. The strength of complex formation with Ca{sup 2+} decreases in the order gluconate ≫ sorbitol > mannitol > galactitol, which follows the same order as sorption on portlandite. Heteropolynuclear gluconate complexes with calcium and hydroxide dominate the Ca-speciation in the presence of portlandite, while for sorbitol ternary CaSorbOH{sup +} complexes were dominant under alkaline conditions. We expect that these results will help in better understanding the influence of gluconate and hexitols on the hydration of alite and Portland cement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of a SnO 2 -based 44 Ti/ 44 Sc generator for medical applications

Towards application of 44 Sc for diagnostic nuclear medicine, a 44 Ti/ 44 Sc generator based on an inorganic resin has been evaluated. Unlike other radionuclide generators used for medical applications, the long-term retention of the parent 44 Ti is vital due to its long half life. In this work, tin dioxide (SnO 2 ), a robust inorganic-based resin, has been synthesized and used as the stationary phase for a 44 Ti/ 44 Sc generator. The sorption behavior of 44 Ti/ 44 Sc was tested on SnO 2 with varying acids, concentrations, and times. Preliminary batch study results showed >88 % 44 Ti retention to the resin at lower acid concentrations (0.05 M HNO 3 and 0.05 M HCl). A pilot generator was evaluated for a year, demonstrating 85.3 ± 2.8 % 44 Sc elution yields and 0.71 ± 0.14 % 44 Ti breakthrough in 5 M HNO 3 . Based on capacity studies, a 7.4 MBq (200 µCi) upscaled generator system was constructed for further evaluation of the SnO 2 resin stability and the efficacy of the eluted 44 Sc for radiolabeling. 44 Sc could be regularly eluted from this generator in 5 M HNO 3 with an overall average radiochemical yield 84.7 ± 9.5 %. Post-elution processing of the 44 Sc with DGA-normal resin removed all 44 Ti present and allowed for high 44 Sc-DOTA labeling yields of 94.2 ± 0.5 %. Overall, SnO 2 has been shown to be a viable material for a 44 Ti/ 44 Sc generator.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Strategies for design and synthesis of porous liquids toward carbon capture and separation

Porous liquids (PLs) represent a promising category of sorbents in carbon capture and separation capable of integrating the advantages of flowing liquid and porous solid systems. Well-defined pores were engineered into liquid sorbents via liquifying molecules with stiff interior voids, dissolving rigid porous hosts in flowing liquids, or dispersing porous frameworks in high steric hindrance solvents, producing type I, II, or III PLs, respectively. Unique features of PLs have triggered broad interest in exploring their applications in carbon capture and separation, in which diverse design strategies, synthesis approaches, and enhanced performance have been reported. Here, in this minireview, recent progress in the design, synthesis, and structural engineering of PLs and efforts towards the optimization of their carbon capture and separation behavior will be summarized, including the comparison between PLs with varied types. Porosity engineering into liquid sorbents provides opportunities to resolve challenging issues in conventional sorption and separation systems.

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

Off-spec fly ash-based lightweight aggregate properties and their influence on the fresh, mechanical, and hydration properties of lightweight concrete: A comparative study

An off-spec fly ash-based spherical lightweight aggregate (LWA), designated as Spherical Porous Reactive Aggregate (SPoRA), was manufactured through a lab pilot-scale production and its engineering properties, including specific gravity, dry rodded unit weight, water absorption, mechanical performance, and pore structure, were evaluated. Using SPoRA, lightweight concrete (LWC) samples were made and their fresh, mechanical, and hydration properties were assessed and compared with LWC samples made using two commercial LWA available in the US market. The results indicated that fine and coarse SPoRA had 72 h water absorption capacities of 16.4 % and 20.9 %, respectively, which were higher than that of the two commercial LWAs. Higher saturated surface dry specific gravity of SPoRA compared to commercial LWAs led to a higher fresh density for the corresponding LWC. Using X-ray computed tomography, large spherical type pores were observed in SPoRA similar to those in the commercial slate-based LWA. Additionally, the pore size distribution of SPoRA, characterized by a dynamic vapor sorption analyzer, indicated that more than 97 % of the pores had diameters greater than 50 nm. SPoRA’s average bulk crushing strength was 6.8 MPa which was smaller than commercial LWA and was potentially attributed to the differences in manufacturing processes. Nonetheless, SPoRA LWC with 28 days compressive strength of 29 MPa passed the ASTM C330 requirement and had a comparable strength with LWC prepared with the commercial LWAs indicating lesser importance for the LWA strength. SPoRA LWC had a flowability of 5 % compared to LWC prepared with commercial LWAs having flowability of 18 %. This observation was potentially related to the fluxing agent used in the SPoRA production. SPoRA had a 70 % degree of hydration at 12 days which was comparable with that of LWC prepared with commercial LWA.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Assessing the hygrothermal performance of bio-based materials in building wall systems

Building envelope systems are crucial in regulating thermal and moisture exchange between interior and exterior environments, accounting for approximately 28 % of building energy consumption in the United States with walls being the primary contributors. Improper selection of building envelope materials can lead to moisture-related issues, reduced resilience, and compromised durability. Hygrothermal performance assessment is a key factor in efficient building design. As such, improving the energy and hygrothermal performance of opaque wall materials, through careful assessment of material choices, is essential to enhancing building resilience, lowering energy costs, and improving occupant comfort. As the building industry seeks new strategies to reduce material energy intensity, bio-based materials emerge as a promising solution. However, their long-term hygrothermal performance in building envelope systems remains underexplored. To fill this gap, this study evaluates the hygrothermal behavior of 13 bio-based materials in residential wall systems across three U.S. climate zones. Laboratory experiments were performed to measure material properties such as density, thermal conductivity, moisture transmission, and sorption isotherms. These data were integrated into the WUFI® simulation tool to assess wall hygrothermal performance in Houston, Baltimore, and Chicago. A three-phase modeling approach was used: (1) baseline residential walls with oriented strand board (OSB) and gypsum board; (2) replacing OSB with bio-based materials; and (3) replacing drywall with bio-based materials. Results showed that the evaluated bio-based materials maintained acceptable moisture thresholds of ≤ 16 % across all climates, confirming their viability as an alternative for current sheathing materials. Furthermore, this study provides a foundation for future research and innovation in material science on the use of certain bio-based materials in high-performance, low energy use residential construction. Ultimately, providing critical data, offering a database of bio-based material properties, and supplying a simulation-based approach will help designers make informed decisions for future efficient building practices.

Bio-based materials↗
DOE OSTI2020

Application of electrodialysis pretreatment to enhance boron removal and reduce fouling during desalination by nanofiltration/reverse osmosis

we report membranes have emerged as promising technologies for treatment of non-traditional waters, but fouling and poor rejection of small, neutral solutes (e.g., boric acid) impede their further implementation for water purification. Boron rejection is increased by raising the pH to convert boric acid to borate ion, but this change often leads to calcite supersaturation. This study investigated the use of a hybrid electrodialysis-nanofiltration/reverse osmosis (ED-NF/RO) system to reduce fouling from calcite precipitation and calcium-polysaccharide sorption to NF/RO membranes. Also, the study examined the potential of the hybrid process to increase permeate flux and boron rejection during NF/RO of synthetic saline water. ED pretreatment reduced calcite oversaturation and reduced flux decline during NF/RO. Low alginate concentrations (25 mg/L) limited NF/RO fouling, but high concentrations (100 mg/L) appeared to promote calcite scaling. ED pretreatment reduced the osmotic pressure of the NF/RO feed water, enabling lower operating pressures or greater permeate water fluxes. Boron rejection during NF/RO increased with ED pretreatment, probably due to stronger electrostatic repulsion and an increase in the fraction of total boron present as B(OH)4- following ED. This hybrid ED-NF/RO system shows promise as a novel approach to enhancing the performance of current membrane systems for treating complex feed waters.

alginate↗
DOE OSTI2024

Biofuel production from palm oil deoxygenation using nickel-molybdenum on zirconia catalyst using glycerol as a hydrogen donor

The growing demand for renewable energy has generated interest in biofuels as alternatives to fossil fuels. Second-generation biofuels, derived from deoxygenating fats and oils, have garnered a higher level of interest from industry and academia due to their potential for direct replacement of diesel and jet fuels. Palm oil, mostly cultivated in Thailand and composed of C16 and C18 fatty acids, is a primary feedstock sought for biofuel production. Palm oil deoxygenation contains several pathways that may or may not require hydrogen gas. This study aimed to produce biofuels in different fuel ranges, such as gasoline, jet fuel, and diesel, through palm oil deoxygenation using glycerol as a hydrogen source. Glycerol, a low-value byproduct, was used as a hydrogen donor, whereas nickel-molybdenum-supported catalysts were chosen for their high efficiency in deoxygenation and cost-effectiveness. The study investigated the impact of reaction time, temperature, and catalyst activation method on palm oil deoxygenation. Catalyst characterization methods, including XRD, SEM, TEM, XPS, FTIR, TGA, and nitrogen-sorption, were employed to understand the role of catalysts’ activity during palm oil upgrading. Findings indicated that alkane hydrocarbons are the major components in liquid products. The presence of excess hydrogen in post reaction gaseous phase proves the hydrogen donation capability of glycerol. Increased reaction time and temperature facilitated the removal of oxygen from palm oil. Nickel-molybdenum on zirconia activated by sulfidation demonstrated higher stability than by reduction activation.

09 BIOMASS FUELS↗
DOE OSTI2020

Performance evaluation of an air conditioning system based on quasi isothermal dehumidifcation

This work presents a first study of novel air conditioning system based on quasi isothermal dehumidification combined with dew-point evaporative cooling through the Maisotsenko cycle (M-Cycle). The dehumidification process is realized in desiccant coated heat exchanger with heat rejection system. The key idea behind the solution is to maximize the cooling effectiveness by creating favourable conditions for dehumidification and evaporative cooling process. This is achieved by rejecting the heat of sorption in the desiccant system and providing cold and dry air for M-Cycle air cooler, which allows the system to be powered by using low-grade heat energy at 50 °C. The analysis is performed on the basis of experimentally validated numerical models of each component combined in a unified model of the system. The goal of the study is to determine the performance of the solution under different operational conditions. In addition two types of M-Cycle air coolers (i.e. cross-flow and regenerative unit) are compared to establish which unit is more suitable as the source of cooling energy for the system. It was established that proposed system is able to provide comfortable room parameters (supply air temperature equal 17 °C and humidity ratio equal 0.010 kg/kg-da) for outdoor air temperatures ranging from 28 to 36 °C and outdoor air humidity ranging from 0.010 to 0.018 kg/kg-da. This means that the proposed solution is able to provide comfortable conditions in temperate and humid climates. Results also indicate that the system consisting of the regenerative M-Cycle HMX allows better cooling load management, offers higher thermal Coefficient of Performance (COP th ) and uses less water compared to the system with the cross-flow HMX. However, the system with cross-flow heat and mass exchanger (HMX) has a relatively greater electrical Coefficient of Performance (COP el ) in most cases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Experimental screening of salt hydrates for thermochemical energy storage for building heating application

The selection of a suitable salt hydrate for use in a thermochemical energy storage system is challenging. In this work, the most promising salts to store intermediate heat energy were selected and tested. The criteria set are; volumetric energy density of >500 kWh m-3 with a dehydration temperature of <100 degrees C, material cost of <3.5 USD kg-1 (<15 USD kWh-1), melting does not occur during dehydration and safety. Based on that, the salt hydrates SrCl 2 , MgSO 4 , Na 3 PO 4 , MgCl 2 and SrBr 2 were selected and tested experimentally. A constant temperature and humidity chamber was used to measure moisture sorption of different salts. The hydration is investigated under the conditions of 20 degrees C and 20, 30, 40, 60 and 80% RH, while dehydration is investigated under the conditions of 70, 100 and 140 degrees C using an oven. These dehydration temperatures of <100 degrees C are suitable for solar application whereas the dehydration temperature of 140 degrees C is suitable for waste heat. Furthermore, the salts are cycled over 30 times under the hydration conditions of 20 degrees C, 60% RH with a dehydration temperature of 100 degrees C. From these results, it is concluded that SrCl 2 and SrBr 2 are the most promising salts. This study outlines both the advantages and disadvantages of each salt and states the conditions they are most suitable for.

25 ENERGY STORAGE↗
DOE OSTI2025

Soil porous microstructure control over soil organic matter mobility: A multimethod workflow for understanding chemistry-dependent organic matter binding in soil

Soil organic matter (SOM) has attracted a great deal of interest; particularly for its potential to mitigate human derived CO 2 emissions. Studies have demonstrated that SOM plays a critical role in carbon storage and CO 2 sequestration. However, the sorption properties of SOM, which influence its transport in pore water and stabilization within the soil, remain poorly understood. This study develops a workflow to: (1) examine compound-specific advective and diffusive transport and desorption behaviors, (2) quantify desorption rates through stop-flow and continuous-flow column experiments, and (3) evaluate the impact of soil microporosity on SOM mobility using high-resolution imaging and extractions. Intact core column experiments were conducted on Uncultivated (Natural) and Cultivated soil samples, both were arid soils, collected in Washington State. X-ray computed tomography was employed to measure porosity and pore connectivity, while Fourier-transform ion cyclotron resonance mass spectrometry was used to analyze SOM composition. The findings revealed that cultivation increased total carbon and nitrogen levels due to irrigation and fertilization, enhancing carbon capture potential in arid soils. In contrast, the Natural soil, characterized by higher porosity and connectivity, contained more oxidized carbon. Pore network analysis indicated that soil compaction in the Cultivated soil may lead to longer diffusion pathways, significantly influencing SOM transport and stability.

Hydraulic Properties↗
DOE OSTI2023

Fate of arsenic during the interactions between Mn-substituted goethite and dissolved Fe(II)

Geogenic arsenic has become a globally-distributed groundwater contaminant, liberated from the weathering of arsenic-bearing sulfide minerals and often transported to aquifer sediments adsorbed to iron oxides. Among the iron oxides, goethite (α-FeOOH) is uniquely important for the fate of arsenic because of its widespread abundance, stability, and high affinity for binding arsenic. Goethite is ubiquitous in soils and sediments and often contains substituted elements, including manganese. Structural manganese may affect the surface reactivity and redox capacity of goethite and alter the mechanisms of recrystallization catalyzed by dissolved Fe(II), potentially affecting arsenic adsorption. Here, this study examined the fate of As(V) during the interactions between dissolved Fe(II) and Mn-substituted goethites at pH 4 and 7 as well as associated changes in arsenic speciation. At pH 7, the addition of dissolved Fe(II) initially increases the adsorption of As(V) onto Mn-bearing and Mn-free goethites. For the Mn-substituted goethites, the adsorbed As(V) slowly releases to solution at longer aging times. Fe(II) addition at pH 4 slightly increases As(V) uptake by Mn-substituted goethites, with differences in total sorption correlating with the Mn content in goethite. The addition of Fe(II) releases substantial dissolved manganese but the amount solubilized is higher at pH 4 compared to 7, suggesting that the presence of adsorbed As(V) may substantially promote the Mn release at pH 4. X-ray absorption fine structure spectroscopy shows that arsenic is stabilized as As(V) in all the samples and adsorbed on goethite via a bidentate binuclear mechanism. Fitting results show that the binding distance and coordination numbers are stable in Mn-free goethite and Mn-substituted goethite samples; the effect of substituted Mn on the surface complex structure is minor. High resolution transmission electron microscopy and X-ray diffraction confirm that no secondary ferrous arsenate minerals precipitate under both pH conditions. This study improves our understanding of the Fe(II)-As(V) interactions on iron oxides, and demonstrates that the substituted cations such as manganese may quantitatively alter the geochemical fate of arsenic during the reaction of dissolved Fe(II) with Fe(III) oxides.

58 GEOSCIENCES↗
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↗