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DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗

DOE OSTI2024

Ultradynamic Isoreticularly Expanded Porous Organic Crystals

Porous organic materials showcasing large framework dynamics present new paths for adsorption and separation with enhanced capacity and selectivity beyond the size-sieving limits, which is attributed to their guest-responsive sorption behaviors. Porous hydrogen-bonded crosslinked organic frameworks (H C OFs) are attractive for their remarkable ability to undergo guest-triggered expansion and contraction facilitated by their flexible covalent crosslinkages. However, the voids of H C OFs remain limited, which restrains the extent of the framework dynamics. Here in this work, we synthesized a series of H C OFs characterized by unprecedented size expansion capabilities induced by solvents. These H C OFs were constructed by isoreticularly co-crystallizing two complementary sets of hydrogen bonding building blocks to generate porous molecular crystals, which were crosslinked through thiol–ene/yne single-crystal-to-single-crystal transformations. The generated H C OFs exhibit enhanced chemical durability, high crystallinity, and extraordinary framework dynamics. For instance, H C OF-104 crystals featuring a pore diameter of 13.6 Å expanded in DMF to 300 ± 10% of their original lengths within just 1 min. This expansion allows the HCOFs to adsorb guest molecules that are significantly larger than the pore sizes of their crystalline states. Through methanol-induced contraction, these large guests were encapsulated in the fast-contracted H C OFs. These advancements in porous framework dynamics pave the way for new methods of encapsulating guests for targeted delivery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A tailored multi-functional catalyst for ultra-efficient styrene production under a cyclic redox scheme

Abstract Styrene is an important commodity chemical that is highly energy and CO 2 intensive to produce. We report a redox oxidative dehydrogenation (redox-ODH) strategy to efficiently produce styrene. Facilitated by a multifunctional (Ca/Mn) 1− x O@KFeO 2 core-shell redox catalyst which acts as (i) a heterogeneous catalyst, (ii) an oxygen separation agent, and (iii) a selective hydrogen combustion material, redox-ODH auto-thermally converts ethylbenzene to styrene with up to 97% single-pass conversion and >94% selectivity. This represents a 72% yield increase compared to commercial dehydrogenation on a relative basis, leading to 82% energy savings and 79% CO 2 emission reduction. The redox catalyst is composed of a catalytically active KFeO 2 shell and a (Ca/Mn) 1− x O core for reversible lattice oxygen storage and donation. The lattice oxygen donation from (Ca/Mn) 1− x O sacrificially stabilizes Fe 3+ in the shell to maintain high catalytic activity and coke resistance. From a practical standpoint, the redox catalyst exhibits excellent long-term performance under industrially compatible conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Structural deformation and host–guest properties of doubly-reduced cycloparaphenylenes, [ n ]CPPs 2– ( n = 6, 8, 10, and 12)

Chemical reduction of several cycloparaphenylenes (CPPs) ranging in size from [8]CPP to [12]CPP has been investigated with potassium metal in THF. The X-ray diffraction characterization of the resulting doubly-reduced [n]CPPs provided a unique series of carbon nanohoops with increasing dimensions and core flexibility for the first comprehensive structural analysis. The consequences of electron acquisition by a [n]CPP core have been analyzed in comparison with the neutral parents. The addition of two electrons to the cyclic carbon framework of [n]CPPs leads to the characteristic elliptic core distortion and facilitates the internal encapsulation of sizable cationic guests. Molecular and solid-state structure changes, alkali metal binding and unique size-dependent host abilities of the [n]CPP 2– series with n = 6–12 are discussed. This in-depth analysis opens new perspectives in supramolecular chemistry of [n]CPPs and promotes their applications in size-selective guest encapsulation and chemical separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Unblocking a rigid purine MOF for kinetic separation of xylenes

The separation of xylene isomers still remains an industrially challenging task. Here, we synthesized and studied porous purine-based metal–organic frameworks (MOFs) for their potential in xylene separations. In particular, Zn(purine)I showed excellent para-xylene/ortho-xylene separation capability with a diffusion selectivity of 6 and high equilibrium adsorption selectivity as indicated by coadsorption experiments. This high selectivity is attributed to the shape and size of the channel aperture within the rigid framework of Zn(purine)I.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

CLDERA-E3SM

SAND2025-03846O CLDERA-E3SM enhances the E3SMv2 model by adding new options such as complete stratospheric volcanic aerosol representation and idealized physics model configuration for the atmosphere component. CLDERA-E3SM also allows for aerosol source emission specification, which is a powerful method for tracking aerosol and its climate impacts in E3SMv2. This new code better represents stratospheric sulfate aerosol and includes modifications such as changes to the default aerosol size distributions and to stratospheric aerosol microphysical treatment, which allows stratospheric sulfate aerosol to grow larger than in the default E3SMv2. New aerosol source tagging can be customized to separate the global emission of select aerosol tracers—such as sulfate, black carbon, and organic carbon aerosol—into a new, user specified list of sources. It also includes idealized simulations of the atmosphere and volcanic aerosol tracers. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Hillman, Benjamin↗

DOE OSTI2023

High Inlet Temperature Combustor for Direct-Fired Supercritical Oxy-Combustion

It is envisioned that supercritical CO 2 (sCO 2 ) electric power plant efficiencies can exceed 52% with 99% carbon capture using direct-fired oxy-combustion. Such efficiencies would be competitive with Natural Gas Combined Cycles (NGCC) and operate with nearly zero carbon emissions. To achieve high plant efficiencies, turbine inlet conditions must approach 1,200 °C at 250 bar. Such conditions, while desirable from a systems perspective, exceed the current state of the art in turbine design and materials qualification. The team of Southwest Research Institute ® (SwRI ® ), Georgia Institute of Technology (Georgia Tech), Spectral Energies, LLC (Spectral), GE Global Research (GE-GRC), and the University of Central Florida (UCF) sought to demonstrate an intermediate step toward these high efficiency plants with the development of a 1 MWth, subscale direct-fired oxy-fuel combustor. The efforts focused largely on the development of an auto-ignition based combustion system capable of providing the targeted 1200 °C and the pilot-scale plant to operate the combustor. While the project was stopped short of the commissioning and demonstration work, the advances made in this effort will reduce risks associated with chemical kinetics, thermal management, water separation, flue gas cleanup, materials selection, and corrosion in future demonstration efforts for the direct-fired oxy-fuel combustion cycles. The following report documents the design, analysis, and installation efforts completed during the project periods of performance.

03 NATURAL GAS↗

DOE OSTI2025

Using Neural Networks for Low Energy Reconstruction and Neutron Identification in the MicroBooNE LArTPC

Identifying and reconstructing final-state neutrons from neutrino interactions in Liquid Argon Time Projection Chambers (LArTPCs) will enhance future oscillation measurements by recovering missing energy and improving neutrino interaction channel identification. However, neutrons are challenging to reconstruct as the majority leave only small, isolated charge signatures known as blips. Here we present initial efforts to identify neutrons in the MicroBooNE LArTPC with low energy protons from neutron-argon inelastic interactions that present as blips below the traditional tracking threshold in the TPC. Unlike for tracks, there is no algorithmic method to determine direction for blips since they span only a few wires. Therefore, we developed and trained a Recurrent Neural Network (RNN) to reconstruct the directionality of proton-induced blips, allowing us to separate signal from background by selecting blips that point back to the neutrino vertex. The model achieves a preliminary average angular resolution of 17 degrees when tested on a simulated sample of protons over 6 MeV in kinetic energy. This novel tool will enhance neutron detection in LArTPCs and expand a broad range of other low-energy physics searches such as for solar and supernova neutrinos.

Silva, Liani Isabel [Unlisted, US]↗

NASA NTRS1975

Measurements of NH3 absorption coefficients with a C-13/O-16/2 laser

Measurements of NH3 absorption coefficients are presented for several transitions of a C-13(O-16)2 laser for small concentrations of NH3(p less than 1 torr) for absorption lines broadened to 1 atm with N2. NH3 absorption coefficients were determined for laser transitions R(8)(920.2194 wavelengths/cm) to R(28)(933.8808 wavelengths/cm) of the 00 1 - (10 0,02 0)I band. The strongest absorption coefficient K = 36.09 + or - 1.43 per (atm-cm) was measured for the R(18) transition for the NH3 line, aQ(6,6), and is larger than has been found in any previous measurements with a CO2 laser. The dependence of K on total pressure was also obtained for select transitions, and the frequency separation between the R(18) laser transition and the neighboring NH3 line aQ(6,6) was determined to be 550 + or - 50 MHz. These results are significant for long path absorption monitoring of NH3 with CO2 lasers since the path length can be reduced by approximately 40% and for heterodyne detection of NH3 since the relative position of the laser transition to the NH3 absorption line is well within the bandpass of Hg-Cd-Te photomixers.

Allario, F.↗

NASA NTRS1976

Rare earth element abundances in rocks and minerals from the Fiskenaesset Complex, West Greenland

The paper reports activation-analysis determinations of rare-earth-element (REE) and other trace-element concentrations in selected rocks, plagioclase, and mafic separates from the Fiskenaesset Complex. The REE abundances are found to be very low and atypical in comparison with other terrestrial anorthosites. The plagioclases are shown to be characterized by a deficiency in heavy RE elements relative to light ones and a positive Eu anomaly, while the mafic separates are enriched in heavy rare earths and have no Eu anomaly, except in one sample. It is found that the bulk and trace-element abundances of the plagioclases are similar to those observed in some lunar anorthosites, but the degree of Eu anomaly is less in the plagioclases. The data are taken as confirmation of the idea that fractionation processes were involved in the origin of the Complex, and it is concluded that the Complex may have been produced from a magma generated by partial melting of a garnet-bearing source.

Henderson, P.↗

NASA NTRS1978

Viking - The exploration of Mars

The Viking 1 and 2 spacecraft were launched in August and September, 1975 on a ten month journey to begin an in depth study of the nature, origin and evolution of Mars. Upon arrival at Mars, the previously selected Viking 1 landing site was found to be unsuitable and a new site was selected by means of cameras mounted on the Viking orbiter, which also revealed features suggesting a history of liquid water on the Martian surface. Once the new site in the Cryse basin was selected, the Viking 1 lander separated from the orbiter and landed on July 20, 1976, followed by the Viking 2 lander in August, 1976 at a site considerably to the north of the first site. At the two sites, scanning facsimile cameras allowed the panoramic imaging of the terrain and measurements were made of local atmospheric and soil compositions, temperatures, pressures, winds and seasonal changes. Soil analyzers have not detected the presence of organic materials at these sites, and although the results of the life detection experiments are ambiguous, the likelihood of life on Mars seems extremely remote.

Young, R. S.↗

NASA NTRS1983

Coordinate systems

Jovian coordinate systems are different from those employed in the case of the earth. Latitude and longitude coordinates are usually established relative to some solid surface. Because Jupiter does not have a solid surface (at least none which is visible through the clouds), arbitrary, but convenient, coordinate grids have been prescribed. A spin equator is made out from observations of cloud motion, and the direction of the planetary spin axis is, therefore, determined with relatively good accuracy. The problem in establishing a Jupiter longitude system is that the mean rotation period of the clouds is a function of latitude. The solution selected was to define two separate longitude grids. A third longitude system became necessary with the detection of radio signals which gave evidence for a rotating planetary magnetic field. Attention is also given to orbital phase angle and longitude conventions for satellites, and two latitude systems for Jupiter

Dessler, A. J.↗

NASA NTRS1985

Cycling Performance of the Iron-Chromium Redox Energy Storage System

Extended charge-discharge cycling of this electrochemical storage system at 65 C was performed on 14.5 sq cm single cells and a four cell, 867 sq cm bipolar stack. Both the anolyte and catholyte reactant fluids contained 1 molar concentrations of iron and chromium chlorides in hydrochloric acid and were separated by a low-selectivity, cation-exchange membrane. The effect of cycling on the chromium electrode and the cation-exchange membrane was determined. Bismuth and bismuth-lead catalyzed chromium electrodes and a radiation-grafted polyethylene membrane were evaluated by cycling between 5 and 85 percent state-of-charge at 80 mA/sq cm and by periodic charge-discharge polarization measurements to 140 mA/sq cm. Gradual performance losses were observed during cycling but were recoverable by completely discharging the system. Good scale-up to the 867 sq cm stack was achieved. The only difference appeared to be an unexplained resistive-type loss which resulted in a 75 percent W-hr efficiency (at 80 mA/sq cm versus 81 percent for the 14.5 sq cm cell). A new rebalance cell was developed to maintain reactant ionic balance. The cell successfully reduced ferric ions in the iron reactant stream to ferrous ions while chloride ions were oxidized to chlorine gas.

Gahn, R. F.↗

NASA NTRS1985

An underground cosmic ray muon telescope for observation of cosmic ray anisotropy

A telescope housed in a tunnel laboratory has an overburden of 573 hg cm(-2) and is located under the center of a saddle-shaped landscape. It is composed of triple layers of proportional counters, each layer of area approx. 4m x 2m and their separation 0.5m. Events are selected by triple coincidence and software track identification. The telescope is in operation for over a year and the overall count rate is 1280 hr(-1). The structure and operation of the system is reported.

Lee, Y. W.↗

NASA NTRS1985

Cycling performance of the iron-chromium redox energy storage system

Gahn, R. F.↗

NASA NTRS1986

The use of multidate multichannel radiance data in urban feature analysis

Two images were obtained from thematic mappers on Landsats 4 and 5 over the Washington, DC area during November 1982 and March 1984. Selected training areas containing different types of urban land use were examined,one area consisting entirely of forest. Mean digital radiance values for each bandpass in each image were examined, and variances, standard deviations, and covariances between bandpasses were calculated. It has been found that two bandpasses caused forested areas to stand out from other land use types, especially for the November 1982 image. In order to evaluate quantitatively the possible utility of the principal components analysis in selected feature extraction, the eigenvectors were evaluated for principal axes rotations which rendered each selected land use type most separable from all other land use types. The evaluated eigenvectors were plotted as a function of land use type, whose order was decided by considering anticipated shadow component and by examining the relative loadings indicative of vegetation for each of the principal components for the different features considered. The analysis was performed for each seven-band image separately and for the two combined images. It was found that by combining the two images, more dramatic land use type separation could be obtained.

Duggin, M. J.↗

NASA NTRS1986

Magnetosphere-ionosphere interactions: Near Earth manifestations of the plasma universe

As the universe consists almost entirely of plasma, the understanding of astrophysical phenomena must depend critically on the understanding of how matter behaves in the plasma state. In situ observations in the near Earth cosmical plasma offer an excellent opportunity of gaining such understanding. The near Earth cosmical plasma not only covers vast ranges of density and temperature, but is the site of a rich variety of complex plasma physical processes which are activated as a results of the interactions between the magnetosphere and the ionosphere. The geomagnetic field connects the ionosphere, tied by friction to the Earth, and the magnetosphere, dynamically coupled to the solar wind. This causes an exchange of energy an momentum between the two regions. The exchange is executed by magnetic-field-aligned electric currents, the so-called Birkeland currents. Both directly and indirectly (through instabilities and particle acceleration) these also lead to an exchange of plasma, which is selective and therefore causes chemical separation. Another essential aspect of the coupling is the role of electric fields, especially magnetic field aligned (parallel) electric fields, which have important consequences both for the dynamics of the coupling and, especially, for energization of charged particles.

Faelthammar, Carl-Gunne↗

NASA NTRS1991

Selectable towline spin chute system

An emergency spin recovery parachute is presented that is housed within a centrally mounted housing on the aft end of an aircraft and connected to a ring fitting within the housing. Two selectively latching shackles connected to separate towlines are openly disposed adjacent the ring fitting. The towlines extend in opposite directions from the housing along the aircraft wing to attachment points adjacent the wing-tips where the other end of each towline is secured. Upon pilot command, one of the open shackles latches to the ring fitting to attach the towline connected thereto, and a second command signal deploys the parachute. Suitable break-away straps secure the towlines to the aircraft surface until the parachute is deployed and the resulting force on the towline attached to the parachute overcomes the straps and permits the towline to extend to the point of attachment to exert sufficient drag on the spinning aircraft to permit the pilot to regain control of the aircraft. To employ the parachute as a drag chute to reduce landing speeds, both shackles and their respective towlines are latched to the ring fitting.

Vairo, Daniel M.↗