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At least 739 records · Page 41

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DOE OSTI2022

Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis

Most commercial anion exchange membranes (AEMs) deploy quaternary ammonium moieties. Alternative cation moieties have been explored in AEMs for fuel cells, but there are no studies focused examining alternative tethered cations in AEMs for ionic separations—such as organic acid anion transport via electrodialysis. H-cell and conductivity experiments demonstrate that tethered benzyl 1-methyl imidazolium groups in polysulfone AEMs enhance lactate conductivity by 49% and improved lactate anion flux by 24x when compared to a quaternary benzyl ammonium polysulfone AEM. An electrodialysis demonstration with the imidazolium-type AEM showed a 2x improvement in lactate anion flux and 20% improvement in permselectivity when benchmarked against the quaternary ammonium AEM. Molecular dynamics and 2D NOESY NMR revealed closer binding of lactate anions to the imidazolium cations when compared to the quaternary ammonium cation. It is posited that this closer binding is responsible to greater flux values observed with imidazolium-type AEM.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Elucidation of the physical factors that control activated transport of penetrants in chemically complex glass-forming liquids

Understanding the activated transport of penetrant or tracer atoms and molecules in condensed phases is a challenging problem in chemistry, materials science, physics, and biophysics. Many angstrom- and nanometer-scale features enter due to the highly variable shape, size, interaction, and conformational flexibility of the penetrant and matrix species, leading to a dramatic diversity of penetrant dynamics. Based on a minimalist model of a spherical penetrant in equilibrated dense matrices of hard spheres, a recent microscopic theory that relates hopping transport to local structure has predicted a novel correlation between penetrant diffusivity and the matrix thermodynamic dimensionless compressibility, S 0 ( T ) (which also quantifies the amplitude of long wavelength density fluctuations), as a consequence of a fundamental statistical mechanical relationship between structure and thermodynamics. Moreover, the penetrant activation barrier is predicted to have a factorized/multiplicative form, scaling as the product of an inverse power law of S 0 ( T ) and a linear/logarithmic function of the penetrant-to-matrix size ratio. This implies an enormous reduction in chemical complexity that is verified based solely on experimental data for diverse classes of chemically complex penetrants dissolved in molecular and polymeric liquids over a wide range of temperatures down to the kinetic glass transition. The predicted corollary that the penetrant diffusion constant decreases exponentially with inverse temperature raised to an exponent determined solely by how S 0 ( T ) decreases with cooling is also verified experimentally. Our findings are relevant to fundamental questions in glassy dynamics, self-averaging of angstrom-scale chemical features, and applications such as membrane separations, barrier coatings, drug delivery, and self-healing.

Science & Technology - Other Topics↗

DOE OSTI2020

Atomic scale understanding of organic anion separations using ion-exchange resins

A combination of ab initio and classical molecular dynamic simulations was used to explore the adsorption/desorption and diffusion characteristics of ion-exchange resins for extraction of organic anions in electrically-driven separation processes. We considered two classes of carboxylate mixtures that are commonly encountered in bioprocessing separations: a short chain fatty acid mixture (acetate/butyrate) and an aromatic mixture (ferulate/coumarate). The suitability of several resin materials including PFC100E, IRC86, PFA444 and IRA67 was interrogated. The decomposition of the interaction energies by the symmetry-adapted perturbation theory and the classical molecular dynamic simulations of organic diffusion together reveal that the geometries of the organic anions and the functional groups of the resins, as well as their Columbic interactions, are the controlling factors in the diffusion process of the organic compounds in these resins. Additionally, classical simulations also show that modifying the functionality of resin beads, the magnitude of electric fields, and the ratio of organic mixtures may provide an effective way to control the diffusion rate and obtain selective separation of these organic mixtures. Finally, a general suggestion for favorable separation conditions is summarized.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Adsorption-based membranes for air separation using transition metal oxides

In this work, we use computational modeling to examine the viability of adsorption-based pore-flow membranes for separating gases when a purely size-based separation strategy is ineffective. Using molecular dynamics simulations of O 2 and N 2 , we model permeation through a nanoporous graphene membrane. Permeation is assumed to follow a five-step adsorption-based pathway, with desorption being the rate-limiting step. Using this model, we observe increased selectivity between O 2 and N 2 , resulting from increased adsorption energy differences. We explore the limits of this strategy, providing an initial set of constraints that need to be satisfied to allow for selectivity. Finally, we provide a preliminary exploration of some transition metal oxides that appear to satisfy those conditions. Using density functional theory calculations, we confirm that these oxides possess adsorption energies needed to operate as adsorption-based pore-flow membranes. These adsorption energies provide a suitable motivation to examine adsorption-based pore-flow membranes as a viable option for air separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Supramolecular assemblies of polybenzimidazole and aromatic polycarboxylic acids with superior mechanical and H 2 /CO 2 separation properties

Aromatic polycarboxylic acids complex with imidazoles, forming supramolecular assemblies. Herein, we demonstrate that polybenzimidazole (PBI) can be augmented by aromatic polycarboxylic acids, including phthalic acid (PA), trimesic acid (TMA), and pyromellitic acid (PMA), and the resulting supramolecular assemblies exhibit attractive H 2 /CO 2 separation performance for precombustion carbon capture. The acid doping decreases the free volume and gas permeability but increases H 2 /CO 2 selectivity, which can be correlated with the molar ratio of the protons to PBI repeating units in the assemblies. Increasing the temperature decreases the H 2 /CO 2 selectivity because of weakened interactions. When challenged with model gas mixtures, a supramolecular assembly based on TMA shows H 2 /CO 2 separation properties superior to state-of-the-art materials and above Robeson's upper bound. Furthermore, this study elucidates the fruitful harnessing of dynamic non-covalent bonds to design robust and highly selective membranes for industrial gas separations.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Spinodal electronic phase separation during insulator-metal transitions

Electronic phase transitions such as insulator-metal transitions are common in strongly correlated systems. Here, using a combination of thermodynamic linear-stability analysis and phase-field simulations and employing VO 2 as a prototypical example, we predict that an insulator-metal transition driven by photoexcitation may involve an intermediate, modulated charge density state with a temperature-dependent characteristic wavelength. It is shown that such an intermediate two-phase electronic state is formed through a spinodal mechanism and that its formation can be generic for insulator-metal transitions driven by fast stimuli. This transient electronic phase separation is expected to stimulate future experimental and computational efforts.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Quantum excitations of static charges in the Ginzburg-Landau model of superconductivity

We point out that in superconductors there may exist localized quantum excitations of the electric and condensate fields surrounding a static charge, which cannot be interpreted as simply the ground state of the screened charge plus some number of massive photons. This is illustrated via a lattice Monte Carlo calculation of the energy spectrum of a pair of separated static charges in an effective Ginzburg-Landau model of superconductivity.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Leaf reflectance, leaf transmittance and sky irradiance, at four sites in Panama, 2022

Paired leaf reflectance and transmittance data measured in Panama, at the Parque Natural Metropolitano (PNM), on Barro Colorado Island (BCI), at the San Lorenzo canopy crane site (SLZ), and in Gamboa, Panama from January to April 2022. Measurements were made on leaves from 57 different tree, shrub and liana species, from sunlit canopy and understory locations. Bark reflectance was also measured on the trunks of common tree species at the PNM and SLZ sites. Also included are irradiance measurements and leaf area index (LAI) from eight vertical profiles at PNM. The aim of these data was to refine our understanding of vertical trait and environmental variation in tropical forests, and to improve models which can predict leaf traits from leaf contact spectral measurements. All spectral data and metadata are presented in .csv files and complete instrument output are included in .zip folders. Protocol details are provided as pdf documents. In addition to spectral data described here, some of these samples were also used for measurement of leaf gas exchange, carbon and nitrogen content, and leaf mass per unit leaf area (LMA) these data can be cross linked using the unique sample ID and are provided in separate related data packages.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Particle Soot Absorption Photometer (PSAP) Instrument Handbook

Radiance Research PSAPs as described in this Handbook are deployed in the second ARM Mobile Facility (AMF2) Aerosol Observing System (AOS), the third ARM Mobile Facility (AMF3) AOS, ENA AOS and Mobile Aerosol Observing System (MAOS)-A. An earlier version of the PSAP is currently operated in the ARM Aerial Facility and at SGP. The older SGP instrument is covered in a separate Handbook.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Metal Organic Frameworks for Noble Gas Management in the Liquid Fluoride Thorium Reactor (LFTR) (CRADA 459)

The purpose of this project is to demonstrate the novel class of materials known as metal organic frameworks (MOFs) to capture Xe selectively from simulated LFTR off gas. This will establish the viability of designing a dramatically improved approach to noble gas management as compared to activated carbon. However, there are significant data gaps that need to be addressed in order to deploy this technology for LFTRs that include i) converting MOF powders into engineered forms to produce mechanically robust particles, ii) the radiation stability and associated mechanism of degradation (if any) upon irradiation of these sorbent materials and iii) demonstration and comparison to activated carbon of the noble gas separation from simulated LFTR gas stream.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

A high-resolution database of mesoscale convective systems and isolated deep convection in the United States for 2004 – 2017

The database provides high-resolution (4-km, hourly) information of mesoscale convective systems (MCSs) and isolated deep convection events (IDC) east of the Rocky Mountains over the contiguous United States from 2004 – 2017. The database contains various characteristics of MCSs and IDC, such as their lifecycle evolutions, lifetimes, spatial coverages, echo-top heights, precipitation features, convective and stratiform separation, convective core features, propagation speed, etc.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A high-resolution database of mesoscale convective systems and isolated deep convection in the United States for 2004 – 2017

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

Science requirements for a global change technology initiative architecture trade study

Science requirements for a Global Change Technology Initiative (GCTI) Architecture Trade Study were established by reviewing and synthesizing results from recent studies. A scientific rationale was adopted and used to identify a comprehensive set of measurables and their priorities. Spatial and temporal requirements for a number of measurement parameters were evaluated based on results from several working group studies. Science requirements were defined using these study results in conjunction with guidelines for investigating global changes over a time scale of decades to centuries. Requirements are given separately for global studies and regional process studies. For global studies, temporal requirements are for sampling every 1 to 12 hours for atmospheric and radiation parameters and 1 day or more for most Earth surface measurements. Therefore, the atmospheric measurables provide the most critical drivers for temporal sampling. Spatial sampling requirements vary from 1 km for land and ocean surface characteristics to 50 km for some atmospheric parameters. Thus, the land and ocean surface parameters have the more significant spatial variations and provide the most challenging spatial sampling requirements.

Suttles, John T.↗

NASA NTRS1991

The role of the Consultative Committee on International Radio (CCIR) in time and frequency

The Consultative Committee on International Radio (CCIR) is a technical advisory group that, within the International Telecommunications Union (ITU), provides formal recommendations, technical advice, and technical information related to the allocation and use of the radio spectrum. The CCIR does its work through a number of separate study groups, each of which deals primarily with one or more radio based services recognized by the ITU. One of these, Study Group 7, is called 'Science Services' and deals with, among other things, time and frequency services, and related topics. This part of CCIR is probably best known for its development and implementation of the UTC time system in 1972. The U.S. National Administration develops proposed recommendations and provides other technical input to the CCIR through an organization of U.S. Study Groups that parallel those functioning internationally. Both the private and government sectors participate actively under the general oversight of the U.S. State Department and its U.S. CCIR National Committee. Current and projected future activities of U.S. and international Study Group 7 are described, including some examples of current recommendations, handbooks, and other documentation that might be useful for working with time and frequency applications.

Roger E. Beehler↗

NASA NTRS1992

Data synthesis and display programs for wave distribution function analysis

At the National Space Science Data Center (NSSDC) software was written to synthesize and display artificial data for use in developing the methodology of wave distribution analysis. The software comprises two separate interactive programs, one for data synthesis and the other for data display.

Storey, L. R. O.↗

NASA NTRS2007

Milli-Arcsecond Infrared Observations of the Nova RS Ophiuchi

We report on infrared interferometric measurements of the 2006 outburst of Nova RS Oph in H, K, and N bands. These measurements, conducted using the Infrared and Optical Telescope Array, the Palomar Testbed Interferometer, and the Keck Interferometer, show a small variation in the 3 mas size if this resolved source during the first 65 days of the outburst. Additionally, using interferometric closure phases, these observations show an unambiguous departure from point symmetry of the object. We also describe simultaneous N-band observations of the nova in two separate milli-arcsecond spatial regimes on day four in which we detect line emission indicating onset of the optically thin phase. These data represent the first science from the Keck Interferometer's nulling mode.

Barry, Richard K.↗

NASA NTRS2008

New Worlds Observer Telescope and Instrument Optical Design Concepts

Optical design concepts for the telescope and instrumentation for NASA's New Worlds Observer program are presented. First order parameters are derived from the science requirements, and estimated performance metrics are shown using optical models. A four meter multiple channel telescope is discussed, as well as a suite of science instrument concepts. Wide field instrumentation (imager and spectrograph) would be accommodated by a three-mirror anastigmat telescope design. Planet finding and characterization would use a separate channel which is picked off after the first two mirrors (primary and secondary). Guiding concepts are also discussed.

Howard, Joseph↗

NASA NTRS2013

Spectrum for UAS Control and Non-Payload Communications

There is an increasing need to fly UAS in the NAS to perform missions of vital importance to National Security and Defense, Emergency Management, and Science as well as commercial applications (e.g. cargo transport). To enable integration of UAS into the National Airspace System, several critical technical barriers must be eliminated, including: Separation Assurance/Sense and Avoid - the uncertainty surrounding the ability to interoperate in ATC environments and maintain safe separation from other aircraft in the absence of an on-board pilot. Human Systems Integration - lack of standards and guidelines with respect to UAS display information as well as lack of Ground Control Station (GCS) design requirements to operate in the NAS. Certification - lack of airworthiness requirements and safety-related data specific to the full range of UAS, or for their avionics systems or other components. Communications - lack of standard, certifiable data links and aviation safety spectrum to operate such links for civil UAS control communications.

Kerczewski, Robert J.↗