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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Temperature‐Programmed Separation of Hexane Isomers by a Porous Calcium Chloranilate Metal‐Organic Framework

Abstract The full separation of alkane isomers as a function of different degrees of branching remains a daunting challenge due to its stringent requirement with respect to pore dimensions of the adsorbents. In this work, we report a novel microporous coordination network built on calcium (II) and chloranilate. The compound has a flexible framework and exhibits temperature‐dependent adsorption behavior toward hexane isomers. At 30 °C, it accommodates substantial amounts of linear and monobranched hexanes but fully excludes their dibranched isomer, and at elevated temperatures such as 150 °C, it acts as a splitter for linear and branched alkanes. Its capability of efficient discrimination of hexane isomers as a function of branching is verified by experimental breakthrough measurements. Ab initio calculations have uncovered the underlying selective size‐exclusion separation mechanism.

Lin, Yuhan↗
NASA NTRS2013

Multiphase Transport in Porous Media: Gas-Liquid Separation Using Capillary Pressure Gradients International Space Station (ISS) Flight Experiment Development

Advances in the understanding of multiphase flow characteristics under variable gravity conditions will ultimately lead to improved and as of yet unknown process designs for advanced space missions. Such novel processes will be of paramount importance to the success of future manned space exploration as we venture into our solar system and beyond. In addition, because of the ubiquitous nature and vital importance of biological and environmental processes involving airwater mixtures, knowledge gained about fundamental interactions and the governing properties of these mixtures will clearly benefit the quality of life here on our home planet. The techniques addressed in the current research involving multiphase transport in porous media and gas-liquid phase separation using capillary pressure gradients are also a logical candidate for a future International Space Station (ISS) flight experiment. Importantly, the novel and potentially very accurate Lattice-Boltzmann (LB) modeling of multiphase transport in porous media developed in this work offers significantly improved predictions of real world fluid physics phenomena, thereby promoting advanced process designs for both space and terrestrial applications.This 3-year research effort has culminated in the design and testing of a zero-g demonstration prototype. Both the hydrophilic (glass) and hydrophobic (Teflon) media Capillary Pressure Gradient (CPG) cartridges prepared during the second years work were evaluated. Results obtained from ground testing at 1-g were compared to those obtained at reduced gravities spanning Martian (13-g), Lunar (16-g) and zero-g. These comparisons clearly demonstrate the relative strength of the CPG phenomena and the efficacy of its application to meet NASAs unique gas-liquid separation (GLS) requirements in non-terrestrial environments.LB modeling software, developed concurrently with the zero-g test effort, was shown to accurately reproduce observed CPG driven gas-liquid separation phenomena. The design and fabrication of a micropost plate-lamina Hele-Shaw (HS) cell was performed which served as a computationally attainable geometric structure facilitating direct comparison between physical phenomena observed in our laboratory and the LB software predictions.

Wheeler, Richard R., Jr.↗
DOE OSTI2021

Flexible Zn-MOF with Rare Underlying scu Topology for Effective Separation of C6 Alkane Isomers

Adsorptive separation by porous solids provides an energy-efficient alternative for the purification of important chemical species compared to energy-intensive distillations. Particularly, the separation of linear hexane isomers from its branched counterparts is crucial to produce premium grade gasoline with high research octane number (RON). Herein, we report the synthesis of a new, flexible zinc-based metal-organic framework, [Zn 5 (μ 3 -OH) 2 (adtb) 2 (H 2 O) 5 ·5 DMA] (Zn-adtb), constructed from a butterfly shaped carboxylate linker with underlying (4,8)-connected scu topology capable of separating the C6 isomers nHEX, 3MP, and 23DMB. The sorbate-sorbent interactions and separation mechanisms were investigated and analyzed through in situ FTIR, solid state NMR measurements and computational modeling. Here these studies reveal that Zn-adtb discriminates the nHEX/3MP isomer pair through a kinetic separation mechanism and the nHEX/23DMB isomer pair through a molecular sieving mechanism. Column breakthrough measurements further demonstrate the efficient separation of linear nHEX from the mono- and dibranched isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nickel Isonicotinate Framework with Optimal Pore Structure for Complete Discrimination of Hexane Isomers

Efficient separation of physicochemically similar alkanes is of vital importance. Adsorptive separation utilizing porous materials such as metal–organic frameworks with tunable pore structure and surface functionality represents an energy-efficient technology. In this study, we demonstrate successful separation of alkanes with varying degree of branching using a microporous nickel isonicotinate framework, Ni(4-PyC) 2 . Its 2-fold interpenetrated diamondoid structure with well-suited pore size enables selective adsorption of linear and monobranched hexane isomers, while excluding dibranched isomer. Breakthrough experiments validated its capability to completely discriminate all three hexane isomers. Ab initio calculations combined with in situ infrared spectroscopic analysis unveiled the nature of host–guest interactions and differences in the binding energies and diffusion barriers among the isomers. Furthermore, having well-balanced adsorption uptakes (146 and 79 mg g –1 of nHEX and 3MP), high nHEX/DMB uptake ratio (12.2) and fast kinetics, Ni(4-PyC) 2 stands out as a promising adsorbent for complete separation of hexane isomers under ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Methods and systems for rebalancing electrolytes for a redox flow battery system

A rebalancing reactor for a redox flow battery system may include a first side through which hydrogen gas is flowed, a second side through which electrolyte from the redox flow battery system is flowed, and a porous layer separating and fluidly coupled to the first side and the second side, wherein, the hydrogen gas and the electrolyte are fluidly contacted at a surface of the porous layer, and a pressure drop across the second side is less than a pressure drop across the porous layer. In this way, rebalancing of electrolyte charges in a redox flow battery system may be performed with increased efficiency and cost effectiveness as compared to conventional rebalancing reactors.

Evans, Craig E.↗
DOE OSTI2021

Separation of alkane and alkene mixtures by metal–organic frameworks

The separation of alkane/alkene gas mixtures represents an important yet challenging process in the petrochemical industry to produce valuable chemical feedstocks with sufficiently high purity. These molecules have similar physical properties, making their separation difficult and capital-intensive. The current separation and purification technology relies largely on heat-driven distillations with a huge unit composed of hundreds of trays. Adsorptive separation using porous solids is capable of accomplishing the purification under ambient conditions, offering potential energy and environmental benefits. In particular, metal–organic frameworks (MOFs) hold enormous promise for this separation process in light of their highly tunable pore shape, pore size, and pore surface functionality. In this review article, we provide a comprehensive account of metal–organic frameworks that have been investigated for the separation of alkanes and alkenes with a focus on C 2 –C 3 hydrocarbons. Here, the material design rationale, separation mechanisms, and structure–property relations are highlighted. Finally, the existing challenges and possible design strategies for desirable materials are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Reinforced matrix for molten carbonate fuel cell and method for manufacturing the same

A reinforced electrolyte matrix for a molten carbonate fuel cell includes a porous ceramic matrix, a molten carbonate salt provided in the porous ceramic matrix, and at least one reinforcing structure comprised of at least one of yttrium, zirconium, cerium or oxides thereof. The reinforcing structure does not react with the molten carbonate salt. The reinforced electrolyte matrix separates a porous anode and a porous cathode in the molten carbonate fuel cell.

Surendranath, Arun↗
DOE OSTI2024

Porous Organic Cage Membranes for Molecular Gas Separations (Final Technical Report for DE-SC0021357)

This proposal aims at demonstrating the development of a novel family of membranes, composed of porous organic cages (POC) which offer the possibility of displaying high separation performance for challenging molecular gas separations relevant to natural gas purification, and olefin/paraffin separation. The proposed POCs synthesized in membrane form will display the most desirable properties of polymers (facile processability and flexibility) and inorganic materials (hierarchically ordered pores with molecular sieving properties) leading to highly selective and permeable membranes. POCs should display distinctive structural, compositional, adsorption and transport properties than those of conventional porous materials, opening the doors for a new research direction in membrane science, and gas separations. Our preliminary results demonstrate the feasibility of preparing POC crystals with controlled size, and continuous POC membranes with remarkable high permeances, and separation ability for CO 2 /CH 4 , N 2 /CH 4 and C 3 H 6 /C 3 H 8 separations serving as a solid foundation for our proposed work. Fundamentally, this proposal aims at elucidating separation mechanisms of different gas mixtures related to natural gas composition, and olefin/paraffin separation over porous organic cage membranes. The proposed research will result in fundamental understanding of adsorption and transport properties of industrially relevant gas molecules through novel microporous membranes, and may lead to the development of a cost effective membrane technology for natural gas purification, and olefin/paraffin separation surpassing the conventional benchmark technology distillation. Furthermore, we aim at demonstrating selective water transport through POC membranes, which can be positively impactful in numerous industrial applications in which water is present. The ability to fabricate thin, chemically and mechanically stable POC membranes for societal relevant gas separations constitute a new and distinctive direction in membrane science. Our proposed work aims at addressing some of the challenges recognized in the Research Agenda for Transforming Separation Science . Specifically: (a) advancing understanding of complex mixtures on separation performance; (b) exploring thermodynamic and kinetic mechanisms through the elucidation of separation mechanisms, and (c) study potential stability issues of the membranes to be assessed by evaluating the long term membrane stability and performance at various temperatures and pressures. The team is uniquely qualified to execute the proposed work. The PI has solid expertise in the rational molecular engineering design of porous crystalline membranes for molecular gas separations. The PNNL collaborator has extensive experience in the synthesis, characterization, and functional applications of microporous crystals, with particular emphasis on gas adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Adaptive Pore Opening to Form Tailored Adsorption Sites in a Cooperatively Flexible Framework Enables Record Inverse Propane/Propylene Separation

A proposed low-energy alternative to the separation of alkanes from alkenes by energy-intensive cryogenic distillation is separation by porous adsorbents. Unfortunately, most adsorbents preferentially take up the desired, high-value major component alkene, requiring frequent regeneration. Adsorbents with inverse selectivity for the minor component alkane would enable the direct production of purified, reagent-grade alkene, greatly reducing global energy consumption. However, such materials are exceedingly rare, especially for propane/propylene separation. Here, we report that through adaptive and spontaneous pore size and shape adaptation to optimize an ensemble of weak noncovalent interactions, the structurally responsive metal-organic framework CdIF-13 (sod-Cd(benzimidazolate) 2 ) exhibits inverse selectivity for propane over propylene with record-setting separation performance under industrially relevant temperature, pressure, and mixture conditions. Powder synchrotron X-ray diffraction measurements combined with first-principles calculations yield atomic-scale insight and reveal the induced fit mechanism of adsorbate-specific pore adaptation and ensemble interactions between ligands and adsorbates. Dynamic column breakthrough measurements confirm that CdIF-13 displays selectivity under mixed-component conditions of varying ratios, with a record measured selectivity factor of α ≈ 3 at 95:5 propylene:propane at 298 K and 1 bar. When sequenced with a low-cost rigid adsorbent, we demonstrated the direct purification of propylene under ambient conditions. In conclusion, this combined atomic-level structural characterization and performance testing firmly establishes how cooperatively flexible materials can be capable of unprecedented separation factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Assessment of Bulk Absorber Properties for Multi-Layer Perforates in Porous Honeycomb Liners

CONTINUING progress in materials technology provides potential for improved acoustic liners for attenuating broadband fan noise emissions from aircraft engine nacelles. Conventional liners (local-reacting perforate-over-honeycomb structures) provide significant narrow-band attenuation, but limited attenuation over wide bandwidths. Two approaches for increasing attenuation bandwidth are to (1) replace the honeycomb structure with bulk material, or (2) cascade multiple layers of perforate/honeycomb structures. Usage of the first approach is limited because of mechanical and maintenance reasons, while multi-layer liners are limited to about three layers because of their additional mechanical complexity, depth and weight. The current research concerns a novel approach reported by the University of Cincinnati, in which a single-layer conventional liner is converted into an extended-reaction, broadband absorber by making the honeycomb core structure porous. This modified single-layer liner requires no increase in depth and weight, and minimal increase in mechanical complexity. Langley has initiated research to identify potential benefits of liner structures with porous cell walls. This research has two complementary goals: (1) develop and validate experimental techniques for treating multi-layer perforates (representative of the internal cells of a liner with porous cell walls) as 1-D bulk materials, and (2) develop analytical approaches to validate this bulk material assumption. If successful, the resultant model can then be used to design optimized porous honeycomb liners. The feasibility of treating an N-layer perforate system (N porous plates separated by uniform air gaps) as a one-dimensional bulk absorber is assessed using the Two-Thickness Method (TTM), which is commonly used to educe bulk material intrinsic acoustic parameters. Tests are conducted with discrete tone and random noise sources, over an SPL range sufficient to determine the nonlinearity of the test specimens, for test specimens consisting of 5, 10 and 15% porous plates. Measured impedances for two liner thicknesses (e.g., 12 and 24 layers) are used as input to the TTM to determine the characteristic impedance and propagation constant that characterize these liners as bulk absorbers. These parameters are then used to calculate the predicted impedance of liners with different thicknesses (e.g., 36 layers), and a comparison of predicted and measured impedances for these other thicknesses is used to determine the efficacy of this approach. Finally, an independent method is used to educe the propagation constant for a single representative sample, and excellent comparison between the results for this method and those for the TTM provides increased confidence in the results achieved with the TTM. In general, the results demonstrate these multi-layer perforates can be acceptably treated as bulk absorbers.

Jones, Michael G.↗
DOE OSTI2022

Templated encapsulation of platinum-based catalysts promotes high-temperature stability to 1,100 °C

Stable catalysts are essential to address energy and environmental challenges, especially for applications in harsh environments (for example, high temperature, oxidizing atmosphere and steam). In such conditions, supported metal catalysts deactivate due to sintering-a process where initially small nanoparticles grow into larger ones with reduced active surface area-but strategies to stabilize them can lead to decreased performance. In this work, we report stable catalysts prepared through the encapsulation of platinum nanoparticles inside an alumina framework, which was formed by depositing an alumina precursor within a separately prepared porous organic framework impregnated with platinum nanoparticles. These catalysts do not sinter at 800 °C in the presence of oxygen and steam, conditions in which conventional catalysts sinter to a large extent, while showing similar reaction rates. Extending this approach to Pd-Pt bimetallic catalysts led to the small particle size being maintained at temperatures as high as 1,100 °C in air and 10% steam. This strategy can be broadly applied to other metal and metal oxides for applications where sintering is a major cause of material deactivation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores

Abstract Adsorption hysteresis is a phenomenon related to phase transitions that can impact applications such as gas storage and separations in porous materials. Computational approaches can greatly facilitate the understanding of phase transitions and phase equilibria in porous materials. In this work, adsorption isotherms for methane, ethane, propane, and n-hexane were calculated from atomistic grand canonical Monte Carlo (GCMC) simulations in a metal-organic framework having both micropores and mesopores to better understand hysteresis and phase equilibria between connected pores of different size and the external bulk fluid. At low temperatures, the calculated isotherms exhibit sharp steps accompanied by hysteresis. As a complementary simulation method, canonical (NVT) ensemble simulations with Widom test particle insertions are demonstrated to provide additional information about these systems. The NVT+Widom simulations provide the full van der Waals loop associated with the sharp steps and hysteresis, including the locations of the spinodal points and points within the metastable and unstable regions that are inaccessible to GCMC simulations. The simulations provide molecular-level insight into pore filling and equilibria between high- and low-density states within individual pores. The effect of framework flexibility on adsorption hysteresis is also investigated for methane in IRMOF-1.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Construction and Modeling of a Coculture Microplate for Real-Time Measurement of Microbial Interactions

The dynamic structures of microbial communities emerge from the complex network of interactions between their constituent microorganisms. Quantitative measurements of these interactions are important for understanding and engineering ecosystem structure. Here, we present the development and application of the BioMe plate, a redesigned microplate device in which pairs of wells are separated by porous membranes. BioMe facilitates the measurement of dynamic microbial interactions and integrates easily with standard laboratory equipment. We first applied BioMe to recapitulate recently characterized, natural symbiotic interactions between bacteria isolated from the Drosophila melanogaster gut microbiome. Specifically, the BioMe plate allowed us to observe the benefit provided by two Lactobacillus strains to an Acetobacter strain. We next explored the use of BioMe to gain quantitative insight into the engineered obligate syntrophic interaction between a pair of Escherichia coli amino acid auxotrophs. We integrated experimental observations with a mechanistic computational model to quantify key parameters associated with this syntrophic interaction, including metabolite secretion and diffusion rates. This model also allowed us to explain the slow growth observed for auxotrophs growing in adjacent wells by demonstrating that, under the relevant range of parameters, local exchange between auxotrophs is essential for efficient growth. The BioMe plate provides a scalable and flexible approach for the study of dynamic microbial interactions.

3D printed device↗
DOE OSTI2020

HPC4Mfg with ACS

Distillation in the chemical industry accounts for roughly 10% of energy use in the U.S. While porous mass separating agents (MSAs) appear capable of achieving the same separations for a fraction of the energy, the fundamental lack of a well-understood relationship between the behavior of fluid mixtures confined in MSA pores and the selectivity of MSA-based processes presents a major barrier to their widespread industrial application. This work is the first study to systematically and self-consistently explore a range of parameters describing various molecule-material interactions in MSA-based separations. Through high performance computing (HPC), this study has yielded a fundamental understanding of the influence of confined fluid behavior on selectivity. The results also serve as a knowledge base for subsequent investigations needed to transform the framework for rational design of MSA-based separation processes. This will significantly reduce the energy required for separations central to chemical manufacturing.

36 MATERIALS SCIENCE↗