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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. Finally, the prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Application of the adiabatic-nuclei theory to vibrational excitation.

The adiabatic-nuclei theory is shown to be quantitatively applicable to vibrational excitation of diatomic molecules by electron impact. When the dependence of the fixed-nuclei phase shifts on internuclear separation is approximated by a two-term Taylor series, the resulting formulas are transparent and easily evaluated. Application to e-H2 excitation is made, phase-shift derivatives are estimated, and the theory is found to fit experimental data.

Faisal, F. H. M.↗
NASA NTRS2002

Retinoid quantification by HPLC/MS(n)

Retinoic acid (RA) mediates most of the biological effects of vitamin A that are essential for vertebrate survival. It acts through binding to receptors that belong to the nuclear receptor transcription factor superfamily (Mangelsdorf et al. 1994). It is also a highly potent vertebrate teratogen. To determine the function and effects of endogenous and exogenous RA, it is important to have a highly specific, sensitive, accurate, and precise analytical procedure. Current analyses of RA and other retinoids are labor intensive, of poor sensitivity, have limited specificity, or require compatibility with RA reporter cell lines (Chen et al. 1995. BIOCHEM: Pharmacol. 50: 1257-1264; Creech Kraft et al. 1994. BIOCHEM: J. 301: 111-119; Lanvers et al. 1996. J. Chromatogr. B Biomed. Appl. 685: 233-240; Maden et al. 1998. DEVELOPMENT: 125: 4133-4144; Wagner et al. 1992. DEVELOPMENT: 116: 55-66). This paper describes an HPLC/mass spectrometry/mass spectrometry product ion scan (HPLC/MS(n)) procedure for the analysis of retinoids that employs atmospheric pressure chemical ionization MS. The retinoids are separated by normal-phase column chromatography with a linear hexane-isopropanol-dioxane gradient. Each retinoid is detected by a unique series of MS(n) functions set at optimal collision-induced dissociation energy (30% to 32%) for all MS(n) steps. The scan events are divided into three segments, based on HPLC elution order, to maximize the mass spectrometer duty cycle. The all-trans, 9-cis, and 13-cis RA isomers are separated, if desired, by an isocratic hexane-dioxane-isopropanol mobile phase. This paper describes an HPLC/MS(n) procedure possessing high sensitivity and specificity for retinoids.

NASA Discipline Developmental Biology↗
NASA NTRS2010

Closed-Loop Control of Vortex Formation in Separated Flows

In order to phase lock the flow at the desired shedding cycle, particularly at Phi,best, We designed a feedback compensator. (Even though the open-loop forcing at Wf below Wn can lead to phase-locked limit cycles with a high average lift,) This feedback controller resulted in the phase-locked limit cycles that the open-loop control could not achieve for alpha=30 and 40 Particularly for alpha=40, the feedback was able to stabilize the limit cycle that was not stable with any of the open-loop periodic forcing. This results in stable phase-locked limit cycles for a larger range of forcing frequencies than the open-loop control. Also, it was shown that the feedback achieved the high-lift unsteady flow states that open-loop control could not sustain even after the states have been achieved for a long period of time.

Colonius, Tim↗
DOE OSTI2025

Crosslinked polymeric ionic liquid stationary phases incorporating a combination of silver(I) and copper(II) ions for olefin separations by gas chromatography

The development of efficient and selective olefin separation technologies is a critical challenge within the chemical industry given the high energy demands of conventional cryogenic distillation methods. To address this, the study explores the effectiveness of polymeric ionic liquid (PIL) stationary phases in gas chromatography (GC) that incorporate both silver(I) ([Ag + ]) and copper(II) ([Cu 2+ ]) ions for enhanced olefin separation via π-complexation interactions. Further, the effects of both non-crosslinked and crosslinked PIL stationary phases containing varying ratios of [Ag⁺] and [Cu²⁺] ions were systematically investigated to evaluate their impact on the separation of olefins from paraffins and structurally similar olefins. Retention measurements using a broad range of olefinic probes revealed that [Ag⁺] ions provided stronger and more consistent π-complexation in PIL-based stationary phases, while [Cu²⁺] ions preferentially enhance olefin retention in crosslinked systems. Furthermore, thermal stability studies showed that [Ag + ]-containing PIL stationary phases maintain stable olefin separation efficiency over prolonged exposure under elevated temperatures, while crosslinked PIL stationary phases containing [Cu 2+ ] ions exhibited stronger retention due to increased surface adsorption. These findings provide insight into the tunability of metal–olefin interactions using PIL-based stationary phases and suggest design strategies for achieving thermally stable and highly selective chromatographic separations of unsaturated hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Thermal support for scale support

The thermal design work completed for the Thermal Protection System (TPS) of the Space Shuttle System (TPS) of the space shuttle vehicle was documented. This work was divided into three phases, the first two of which reported in previous documents. About 22 separate tasks were completed in phase III, such as: hot gas facility (HGF) support, guarded tank support, shuttle external tank (ET) thermal design handbook support, etc.

Dean, W. G.↗
NASA NTRS1983

Design considerations for high-power VHF radar transceivers: The Poker Flat MST radar phase control system

Sixty-four separate 50-kW peak-power transmitters are distributed throughout the 200 x 200 meter Poker Flat MST radar antenna array. The relative phase of each transmitter is automatically controlled by a 64-channel unit located in the main building at the edge of the antenna. The phase control unit is described. In operation the RF pulse from a transmitter coupler is power divided and compared with the phase reference in a mixer. The mixer output is low-pass filtered and sampled near the center of the resulting video pulse by an amplifying sample-and-hold integrated circuit. Phase control is effected by maintaining the mixer output pulse near zero volts by amplifying the sample-and-hold output which then drives the voltage-controlled phase shifter in the direction to null the mixer output. The voltage-controlled shifter achieves over 360 deg phase shift in the range from 0.7 to 24 volts. When the voltage into the shifter tracks to either voltage limit the wrap-around control resets the voltage so that the shifter is always operating within its control range.

Ecklund, W. L.↗
DOE OSTI2025

A resonant valence bond spin liquid in the dilute limit of doped frustrated Mott insulators

Abstract Ideas about resonant valence bond liquids and spin–charge separation have led to key concepts in physics such as quantum spin liquids, emergent gauge symmetries, topological order and fractionalization. Despite extensive efforts to demonstrate the existence of a resonant valence bond phase in the Hubbard model that originally motivated the concept, a definitive realization has yet to be achieved. Here we present a solution to this long-standing problem by uncovering a resonant valence bond phase exhibiting spin–charge separation in realistic Hamiltonians. We show analytically that this ground state emerges in the dilute-doping limit of a half-filled Mott insulator on corner-sharing tetrahedral lattices with frustrated hopping, in the absence of exchange interactions. We confirm numerically that the results extend to finite exchange interactions, finite-sized systems and finite dopant density. Although much attention has been devoted to the emergence of unconventional states from geometrically frustrated interactions, our work demonstrates that kinetic energy frustration in doped Mott insulators may be essential for stabilizing robust, topologically ordered states in real materials.

Physics↗
NASA NTRS2005

Sabatier Methanation Reactor for Space Exploration

The Sabatier Methanation Reactor technology is of vital importance to the success of the human and robotic exploration program. In order to achieve an affordable program, the logistics supply to support the mission must be minimized to the fullest extent possible. One area of potential reduction with high return on investment is the closure of life support loops, particularly oxygen and water. The Sabatier system accomplishes this by utilizing hydrogen and carbon dioxide, waste products from the life support system, to produce water and methane. The recovered water is then recycled back into the life support system to provide oxygen; while the methane can be used for propulsion, or can be broken down further to recover the hydrogen. This technology is applicable not only to transit phases of exploration, but surface habitats as well as in-situ propellant production. The Sabatier Reactor system has been developed for ground based demonstration experiments extensively over the past 30 years. Over the past three years, NASA has funded development of the Sabatier Carbon Dioxide Reduction Assembly (CRA) for use on the ISS. Currently this system is at TRL 5 and it is expected that the system will be flown on the ISS as a flight experiment, The purpose of the flight experiment is to integrate the Sabatier CRA into a synchronized system with the oxygen generation system and the carbon dioxide concentrator. The flight experiment will verify the integration of the different systems working together plus it will verify the capability of the system to operate, and effectively separate its products in a micro-gravity environment. Subsequent to design validation, the flight experiment can remain onboard the ISS providing valuable water to offset logistics re-supply requirements. Some of the challenges facing the development of the Sabatier system include handling vibration induced particulates, microgravity phase separation and containment of hazardous gases. Plans for adequately addressing these issues will be presented. The Sabatier carbon dioxide reduction process will greatly benefit any of the extended duration human exploration missions because of the tremendous savings of consumables realized. Any of these mission scenarios, be they transit or surface based, must consider closing the life support loops in order to make the mission achievable, let alone affordable. Carbon dioxide reduction technology will be necessary for future outpost habitats, and the technology needs to be proven viable in a space application. The Sabatier methanation reaction is also a desirable method for producing propellant from the Mars atmosphere. The common system could be designed to accept carbon dioxide from an indoor air revitalization loop concentrator, or from an outdoor atmosphere compressor. Carbon dioxide reduction validation is but one step in the spiral development of the in-situ propellant production system desired for future planetary exploration.

Murdoch, Karen↗
DOE OSTI2024

Phase diagram of the three-dimensional subsystem toric code

Subsystem quantum error-correcting codes typically involve measuring a sequence of noncommuting parity check operators. They can sometimes exhibit greater fault tolerance than conventional codes, which use commuting checks. However, unlike subspace codes, it is unclear if subsystem codes—in particular their advantages—can be understood in terms of ground-state properties of a physical Hamiltonian. In this paper, we address this question for the three-dimensional subsystem toric code (3D STC), as recently constructed by Kubica and Vasmer [], which exhibits single-shot error correction. Motivated by a conjectured relation between single-shot properties and thermal stability, we study the zero- and finite-temperature phases of an associated noncommuting Hamiltonian. By mapping the Hamiltonian model to a pair of 3D Z 2 gauge theories coupled by a kinetic constraint, we find various phases at zero temperature, all separated by first-order transitions: There are 3D toric code-like phases with deconfined point-like excitations in the bulk, and there are phases with a confined bulk supporting a 2D toric code on the surface when appropriate boundary conditions are chosen. The latter is similar to the surface topological order present in 3D STC. However, the similarities between the single-shot correction in 3D STC and the confined phases are only partial: they share the same sets of degrees of freedom, but they are governed by different dynamical rules. Instead, we argue that the process of single-shot error correction can more suitably be associated with a path (rather than a point) in the zero-temperature phase diagram, a perspective, which inspires alternative measurement sequences enabling single-shot error correction. Moreover, since none of the above-mentioned phases survives at nonzero temperature, the single-shot error-correction property of the code does not imply thermal stability of the associated Hamiltonian phase. Published by the American Physical Society 2024

Li, Yaodong (ORCID:0000000337421944)↗
DOE OSTI2025

Characterization of Gas-Phase Native(-like) Proteins Using Structures for Lossless Ion Manipulations

High-resolution mobility-based ion separations in Structures for Lossless Ion Manipulations (SLIM) have been useful for ion mobility separations for a variety of molecular classes in the gas phase. Here, in this study, we present multipass SLIM separations for gas-phase proteins in their near-native state exhibiting charge-state-dependent arrival time distributions using carbonic anhydrase (29 kDa), alcohol dehydrogenase (148 kDa), and apo-transferrin (79 kDa). The experimental CCS values were obtained from calibration curves for the arrival times of Agilent Tune Mix ions. For multipass separations, the ATDs were converted to CCS values by deconvoluting the multipass arrival times into accurate single-pass values amenable to the single-pass calibration curves. Mass spectra of carbonic anhydrase (CA) showed three different charge states (z = 9+ to 11+). Their corresponding mobility peaks were baseline-separated by using 8-m single-pass separations. When compared to the corresponding drift tube ion mobility (DTIMS) measurements, the CCS values obtained from DTIMS and SLIM were in agreement within experimental error. Single-pass analysis of alcohol dehydrogenase (ADH) exhibits three predominant charge states (z = 23+ to 25+) with mobility overlap between adjacent charge states. The mobility peak resolution for ADH improved with multipass separations (up to 24-m path length). In addition, CCS distributions obtained for charge states z = 16+ to 18+ of apo-transferrin reveal a transition from a compact unimodal form (z = 18+ and 19+) to broader multimodal CCS distributions for z = 16+. For apo-transferrin, 40-m multipass separations were performed allowing for complete isolation of the selected mobility range corresponding to z = 17+, leading to selective isolation of a narrow arrival time window. The extended mobility separations provided minimal alterations to the structure of the proteins, and the experimentally derived CCS values showed minimal change as a function of the separation time or number of passes. Mobility-based ion separations for native-like proteins, using SLIM, open opportunities for native-IMS applications as well as other manipulations enabled by SLIM-like mobility-selective isolation and collection.

charge state distribution↗
NASA NTRS1983

Research on the use of space resources

The second year of a multiyear research program on the processing and use of extraterrestrial resources is covered. The research tasks included: (1) silicate processing, (2) magma electrolysis, (3) vapor phase reduction, and (4) metals separation. Concomitant studies included: (1) energy systems, (2) transportation systems, (3) utilization analysis, and (4) resource exploration missions. Emphasis in fiscal year 1982 was placed on the magma electrolysis and vapor phase reduction processes (both analytical and experimental) for separation of oxygen and metals from lunar regolith. The early experimental work on magma electrolysis resulted in gram quantities of iron (mixed metals) and the identification of significant anode, cathode, and container problems. In the vapor phase reduction tasks a detailed analysis of various process concepts led to the selection of two specific processes designated as ""Vapor Separation'' and ""Selective Ionization.'' Experimental work was deferred to fiscal year 1983. In the Silicate Processing task a thermophysical model of the casting process was developed and used to study the effect of variations in material properties on the cooling behavior of lunar basalt.

Carroll, W. F.↗
NASA NTRS1961

ANALYSIS OF CRYOGENIC PROPELLANT FEED SYSTEMS FOR ELECTROTHERMAL ENGINES.

An analytical investigation was made of the problems associated with the long-term storage and control of flow of cryogenic propellants for electrothermal engines. Storage of 35 to 174 pounds of propellant for three years is made difficult by the high ratio of surface area to storage tank volume, and the resulting high rate of heat leak. Vented and non-vented storage, storage as high pressure gas, and the use of refrigeration were considered. Recommended storage methods are: for ethane and ammonia vented storage - by venting propellant stored in excess of mission requirements; for hydrogen and helium - by non-vented storage of cold supercritical vapor; and for methane by storage as a non-vented two-phase mixture. The optimum propellant density in the storage tank and optimum insulation thickness were also determined. Design charts were developed for hydrogen and helium, for estimating the maximum pressure expected in non-vented storage tanks, as function of mission requirements. Separation of the constituent phases of liquid-vapor mixtures is achieved by throttling the two-phase mixture to a lower pressure (and temperature) and vaporizing the liquid in the mixture by heat exchange with the contents of the storage tank. The time limitations for continuous use of this method are discussed. Linde super insulations SI-44 or SI -91 are recommended for insulation. Precooling the insulation to temperatures below the steady state level with cold helium vapor before or during fueling of the storage tank eliminates the flow of heat to the tank contents during countdown and take-off. The masses, sizes, and power requirements of the recommended systems are low. The controls are simple and reliable. From the equations and charts in this report the components of the system for a particular mission can be sized. Recommendations are given for experimental work required for the development and testing of such components.

ELECTROTHERMAL ENGINE↗
DOE OSTI2021

Impact of Water Extraction on Malonamide Aggregation: A Molecular Dynamics and Graph Theoretic Approach

Solution structure in liquid-liquid extraction affects the efficacy of separation; however, even for simplified organic phases, structural characterization and attribution of aggregation to intermolecular interactions are fundamental challenges. We investigate water uptake into organic phases for two malonamides commonly applied to actinide and lanthanide separations. Extracted water induces reorganization of the amphiphilic extractant molecules, although we find this rearrangement is not strongly manifested in small-angle X-ray scattering making it challenging to probe without methods such as atomistic simulation. Using a graph theoretic approach to define hydrogen bonded water/malonamide aggregates from molecular dynamics simulations, we find evidence of a characteristic aggregate size by water number that results from geometric accommodation of the surrounding malonamide molecules. Furthermore, this implies a degree of size selectivity inherent to these water-in-oil aggregates. Conversely, we find no evidence of a characteristic size of the aggregates with respect to their malonamide number. By defining a separate graphical representation of self-association of the amphiphilic malonamides, we quantify how water affects the local and nonlocal topology of the malonamide network, providing a basis for characterization of the structure and impact of polar solutes in increasingly complex organic phases.

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

High resolution mobility spectrometry in a co-axial platform

Ion mobility spectrometry is an analytical technique that separate ions in the gas phase based on their interaction with a neutral buffer gas. Ion mobility spectrometry performs separations quickly (typically less than a second) and the ion mobilities are very reproducible across different laboratories. This project aimed at evaluating the performance of a new ion mobility device. The new device relies on conducting ion mobility separation in a curved geometry. The project explored the operation landscape of the device using ion trajectory simulations then fabricated and experimentally demonstrated the device's performance. Ion trajectory simulations on a set of tetraalkylammonium and phosphazene ions indicate that ions traveling a curved path length undergo mobility separation that is similar to a straight path. The ion mobility resolution of the curved device was found to be similar to that of a straight path of a similar length. The experimental validation of the new device confirmed the device's ability to separate ions according to their mobilities. Sets of mixtures (tetraalkylammonium ions, phosphazene ions, and peptide ions) were evaluated for separation and transmission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

New polymers for low-gravity purification of cells by phase partitioning

A potentially powerful technique for separating different biological cell types is based on the partitioning of these cells between the immiscible aqueous phases formed by solution of certain polymers in water. This process is gravity-limited because cells sediment rather than associate with the phase most favored on the basis of cell-phase interactions. In the present contract we have been involved in the synthesis of new polymers both to aid in understanding the partitioning process and to improve the quality of separations. The prime driving force behind the design of these polymers is to produce materials which will aid in space experiments to separate important cell types and to study the partitioning process in the absence of gravity (i.e., in an equilibrium state).

Harris, J. M.↗
NASA NTRS1977

Separation of lymphocytes by electrophoresis under terrestrial conditions and at zero gravity, phase 3

Electrophoretic mobilities (EPM) of peripheral lymphocytes were studied from normal subjects, chronic hemodialysis patients and kidney transplant recipients. A technique to separate B lymphocytes and null cells from non-T lymphocyte preparation was developed. The experiments were designed to determine which subpopulation of the non-T lymphocytes is primarily affected and shows a decreased EPM in chronic hemodialysis patients and kidney transplant recipients.

Rubin, A. L.↗