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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Facilitating access to information in large documents with an intelligent hypertext system

Retrieving specific information from large amounts of documentation is not an easy task. It could be facilitated if information relevant in the current problem solving context could be automatically supplied to the user. As a first step towards this goal, we have developed an intelligent hypertext system called CID (Computer Integrated Documentation) and tested it on the Space Station Freedom requirement documents. The CID system enables integration of various technical documents in a hypertext framework and includes an intelligent context-sensitive indexing and retrieval mechanism. This mechanism utilizes on-line user information requirements and relevance feedback either to reinforce current indexing in case of success or to generate new knowledge in case of failure. This allows the CID system to provide helpful responses, based on previous usage of the documentation, and to improve its performance over time.

Mathe, Nathalie↗
NASA NTRS1995

Proton affinity determinations and proton-bound dimer structure indications in C2 to C15, (alpha),(omega)-alkyldiamines

The 'kinetic method' was used to determine the proton affinity (PA) of a,coalkyldiamines from collision induced dissociation (CID) studies of protonated heterodimers. These PA values were consistently lower than those reported in the proton affinity scale. The apparent discrepancy was rationalized in terms of differences in the conformation of the protonated diamine monomers. The minimum energy species, formed by equilibrium proton transfer processes, have a cyclic conformation and the ion charge is shared by both amino-groups which are bridged by the proton. On the other hand, the species formed through dissociation of protonated dimers have a linear structure and the charge is localized on one of the amino-groups. Thus, the difference in the PA values obtained by both methods is a measure of the additional stability acquired by the protonated diamines through cyclization and charge delocalization. The major collision dissociation pathway of the protonated diamine monomers involved elimination of an ammonia moiety. Other reactions observed included loss of the second amino-group and several other bond cleavages. CID of the protonated dimers involved primarily formation of a protonated monomer through cleavage of the weaker hydrogen bond and subsequently loss of ammonia at higher collision energies. As observed from the CID studies, doubly charged ions were also formed from the diamines under conditions of the electrospray ionization.

Karpas, Z.↗
DOE OSTI2024

ASMS 2024 Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision Induced Dissociation

Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision Induced Dissociation Brittany D. M. Hodges, Christopher A. Zarzana, JungSoo Kim, Jonathan Martens, and W. C. M. Berden Introduction (120 words max) Effects of electronic structure on chemical bonding and reactivity play critical roles shaping the chemical bonding and reactivity behaviors of heavy elements. Understanding the role of f electrons in bond formation between the actinide-series elements like uranium with other ligands is critical for solving technical challenges associated with these heavy elements, important to nuclear fuel cycles, efficient separations of rare earth metals, and understanding the chemistry of stored nuclear fuels and related environmental management sites. In this study, we further examine the interactions between uranyl and the perchlorate ion in order to understand the structures of these ions through the use of IRMPD. Here we report the IRMPD spectra of [UO2(ClO4)3]-, [UO3(ClO4)2]-, and a proposed transition state. Methods (120 word max) IRMPD spectra and CID spectra were acquired using a Bruker amaZon QIT/MS instrument at the Free-Electron Lasers for Infrared eXperiments (FELIX) laboratory at Radboud University. The FELIX QIT/MS is modified to allow for the high-intensity tunable IR beam from FELIX to be directed into the ion packet, resulting in multiphoton dissociation that is measured only when the IR frequency is in resonance with an adequately high absorption vibrational mode of the mass-selected complex. DFT geometry optimizations and frequency calculations using the Gaussian suite of programs were performed using B3LYP, TPSSh, and PBE0 level of theory with 6-31+G(d) basis for the O, C, H, and N atoms and the SDD basis set for U. The SDD basis set employs the Stuttgart/Dresden effective core potential. Preliminary Data or Plenary Speakers Abstract (300 words max) Metal ion clusters of uranyl perchlorate were formed via direct electrospray ionization. For each metal ligand complex of interest, the parent ion was isolated and collision induced dissociation fragmentation and Infrared Multiphoton Dissociation (IRMPD) fragmentation spectra were acquired. Results presented here are the first look at the IRMPD spectra of [UO3(ClO4)2]-, [UO2(ClO4)3]-. Structures were examined using Gaussian at different levels of theory B3LYP level of theory, TPPSh and PBE0 levels, to reflect the behaviors of uranium metal ligand complexes most accurately. In these structures, we identified an overlap between each of these uranyl stretches resulting in their largely being obscured by a perchlorate mode. The CID product spectra agree with similar structures reported by Groenewold for uranyl nitrate in 2006 (10.1021/ja058106n).

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

Energy-resolved mass spectrometry as a tool for identification of lignin depolymerization products

Lignin is the largest source of bio-based aromatic compounds in nature, and its valorization is essential to the sustainability of lignocellulosic biorefining. Characterizing lignin-derived compounds remains challenging due to the heterogeneity of this biopolymer. Tandem mass spectrometry is a promising tool for lignin structural analytics, as fragmentation patterns of model compounds can be extrapolated to identify characteristic moieties in complex samples. This work extends previous resonance excitation type collision-induced dissociation (CID) methods that identified lignin oligomers containing β-Ο-4, β-5, and β-β bonds, to also identify characteristics of 5-5, β-1, and 4-Ο-5 dimers, enabled by quadrupole time-of-flight (QTOF) CID with energy-resolved mass spectrometry (ERMS). Overall, beam type ERMS offers in-depth structural information and could ultimately contribute to tools for high-throughput lignin dimer identification.

09 BIOMASS FUELS↗
DOE OSTI2024

Installation protocol for charge transfer dissociation mass spectrometry on ion trapping mass spectrometers

Abstract Rationale Charge transfer dissociation (CTD) is a novel fragmentation technique that demonstrates enhanced structural characterization for a wide variety of molecules compared to standard fragmentation techniques like collision‐induced dissociation (CID). Alternative fragmentation techniques, such as electron transfer dissociation, electron capture dissociation, and ultraviolet photodissociation, also overcome many of the shortfalls of CID, but none of them are a silver bullet that can adequately characterize a wide variety of structures and charge states of target compounds. Given the diversity of structural classes and their occasional obstinance towards certain activation techniques, alternative fragmentation techniques are required that rely on novel or alternative modes of activation. Methods Herein, we present a step‐by‐step protocol for the installation of CTD on a quadrupole ion trap mass spectrometer and best practices for optimizing the signal‐to‐noise ratio and acquisition times for CTD mass spectra. Results In addition to two CTD installations in the Jackson laboratory, CTD has also been installed, and is currently in operation, on two 3D ion trap mass spectrometers in France: one in the laboratory of Dr. David Ropartz and Dr. Hélène Rogneaux at INRAE in Nantes, and the other in the laboratory of Dr. Jean‐Yves Salpin at Université d'Évry Val‐d'Essonne, part of the Paris‐Saclay University system. Conclusions Here, we provide a visual protocol to help others accomplish the instrument modification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Collision-Induced Dissociation at TRIUMF's Ion Trap for Atomic and Nuclear science

The performance of high-precision mass spectrometry of radioactive isotopes can often be hindered by large amounts of contamination, including molecular species, stemming from the production of the radioactive beam. In this paper, we report on the development of Collision-Induced Dissociation (CID) as a means of background reduction for experiments at TRIUMF's Ion Trap for Atomic and Nuclear science (TITAN). This study was conducted to characterize the quality and purity of radioactive ion beams and the reduction of molecular contaminants to allow for mass measurements of radioactive isotopes to be done further from nuclear stability. Furthermore, this is the first demonstration of CID at an ISOL-type radioactive ion beam facility, and it is shown that molecular contamination can be reduced up to an order of magnitude.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Sequential Bond Dissociation Energies of Th + (CO) x , x = 3–6: Guided Ion Beam Collision-Induced Dissociation and Quantum Computational Studies

Collision-induced dissociation (CID) of [Th,xC,xO] + , x = 3–6, with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). Products are formed exclusively by the loss of CO ligands. Analyses of the kinetic energy-dependent CID product cross sections yield bond dissociation energies (BDEs) of (CO) x–1 Th + –CO at 0 K as 1.09 ± 0.05, 0.82 ± 0.07, 0.63 ± 0.05, and 0.70 ± 0.05 eV, respectively. Different structures of [Th,xC,xO] + were explored using various electronic structure methods, and BDEs for CO ligand loss from precursor [Th,xC,xO] + complexes were computed. Both experimental and theoretical results corroborate that the structures of [Th,xC,xO] + , x = 3–6, formed experimentally are homoleptic thorium cation carbonyl complexes, Th + (CO) x . The nonmonotonic trend in experimental BDEs is reproduced theoretically, although ambiguities in the spin states of the x = 4–6 complexes (doublet or quartet) remain. BDEs calculated at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T))/cc-pVXZ//B3LYP/cc-PVXZ (X = T and Q) level and a complete basis set (CBS) extrapolation agree reasonably well with the experimental values for all complexes. Thorium oxide ketenylidene carbonyl cations, OTh + CCO(CO) y , y = 1–4, were calculated to be the most stable structures of [Th,xC,xO] + , x = 3–6, respectively; however, these are not observed in our experiment. Potential energy profiles (PEPs) having either quartet or doublet spin calculated at the B3LYP/cc-pVQZ level suggest that the failure to observe OTh + CCO(CO) y , y = 1–4, is the result of a barrier corresponding to the C–C bond formation, making the formation of OTh + CCO(CO) y inaccessible kinetically under the present experimental conditions.

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

Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO 3 versus Oxyl in UO 3 +

Uranium trioxide, UO 3 , has a T-shaped structure with bent uranyl, UO 2 2+ , coordinated by an equatorial oxo, O 2– . The structure of cation UO 3 + is similar but with an equatorial oxyl, O •– . Neutral and cationic uranium trioxide coordinated by nitrates were characterized by collision induced dissociation (CID), infrared multiple-photon dissociation (IRMPD) spectroscopy, and density functional theory. CID of uranyl nitrate, [UO 2 (NO 3 ) 3 ] – (complex A1), eliminates NO 2 to produce nitrate-coordinated UO 3 + , [UO 2 (O • )(NO 3 ) 2 ]– (B1), which ejects NO 3 to yield UO 3 in [UO 2 (O)(NO 3 )] – (C1). Finally, C1 associates with H 2 O to afford uranyl hydroxide in [UO 2 (OH) 2 (NO 3 )] – (D1). IRMPD of B1, C1, and D1 confirms uranyl equatorially coordinated by nitrate(s) along with the following ligands: (B1) radical oxyl O •– ; (C1) oxo O 2– ; and (D1) two hydroxyls, OH – . As the nitrates are bidentate, the equatorial coordination is six in A1, five in B1, four in D1, and three in C1. Ligand congestion in low-coordinate C1 suggests orbital-directed bonding. Hydrolysis of the equatorial oxo in C1 epitomizes the inverse trans influence in UO 3 , which is uranyl with inert axial oxos and a reactive equatorial oxo. The uranyl ν 3 IR frequencies indicate the following donor ordering: O 2– [best donor] >> O •– > OH – > NO 3 – .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Statistical Analysis of Trans‐Ionospheric Pulse Pairs and Inferences on Their Characteristics

Trans-ionospheric pulse pairs (TIPPs), first observed in 1993, are signatures of in-cloud lightning discharges observed by satellite-based broadband very high frequency (VHF) receivers. It has been definitively shown that TIPPs are the space-based signatures of compact intracloud discharges (CIDs), and that the associated pair of pulses that comprise a TIPP result from the direct VHF pulse from the discharge, followed by a pulse reflected from the Earth's surface. However, the ratio of the peak amplitudes of these two pulses can vary widely, with the second pulse often having considerably higher peak amplitude than the first. This observation has not been satisfactorily explained. Using data collected from geostationary orbit by the Radio Frequency Sensor (RFS) and matched to locations reported by the Global Lightning Dataset (GLD360), we assemble the largest database to date of 76,348 TIPPs with associated location, altitude, and amplitude ratio of the two pulses in the TIPP. We show that the amplitude ratio of TIPPs is strongly correlated to the altitude of the associated discharges and the geometry of the source location with respect to the Earth's surface and the receiver. These observations strongly suggest that the difference in amplitude of the two pulses is driven by a nondipole radiated beam pattern that is dependent on the polarity of the CID, velocity of the current wavefront, and viewing angle.

58 GEOSCIENCES↗
DOE OSTI2021

Experimental and computational investigation of the bond energy of thorium dicarbonyl cation and theoretical elucidation of its isomerization mechanism to the thermodynamically most stable isomer, thorium oxide ketenylidene cation, OTh + CCO

Collision-induced dissociation (CID) of [Th,2C,2O] + with Xe is performed using a guided ion beam tandem mass spectrometer (GIBMS). The only products observed are ThCO + and Th + by sequential loss of CO ligands. The experimental findings and theoretical calculations support that the structure of [Th,2C,2O] + is the bent homoleptic thorium dicarbonyl cation, Th + (CO) 2 , having quartet spin, which is both thermodynamically and kinetically stable enough in the gas phase to be observed in our GIBMS instrument. Analysis of the kinetic energy-dependent cross sections for this CID reaction yields the first experimental determination of the bond dissociation energy (BDE) of (CO)Th + –CO at 0 K as 1.05 ± 0.09 eV. A theoretical BDE calculated at the CCSD(T) level with cc-pVXZ (X = T and Q) basis sets and a complete basis set (CBS) extrapolation is in very good agreement with the experimental result. Although the doublet spin bent thorium oxide ketenylidene cation, OTh + CCO, is calculated to be the most thermodynamically stable structure, it is not observed in our experiment where [Th,2C,2O] + is formed by association of Th + and CO in a direct current discharge flow tube (DC/FT) ion source. Potential energy profiles of both quartet and doublet spin are constructed to elucidate the isomerization mechanism of Th + (CO) 2 to OTh + CCO. The failure to observe OTh + CCO is attributed to a barrier associated with C–C bond formation, which makes OTh + CCO kinetically inaccessible under our experimental conditions. Furthermore, chemical bonding patterns in low-lying states of linear and bent Th + (CO) 2 and OTh + CCO isomers are also investigated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Evaluation of accuracy and resolution of the electron beam profile scanner at the Fermilab Main Injector

The objective of this work is to assess the accuracy of measurements made by the Electron Beam Profile Scanner (EBPS), which captures the trajectory of an electron beam with and without a proton beam present. The proton beam induces deflection in the electron beam, which is influenced by proton charges.For high-resolution images, the probe beam needs to be of high intensity, small diameter, and small divergence, evaluated using a YAG screen and an optical transition radiation (OTR) screen. Additionally, the point spread function (PSF) will be calculated to characterize the optical system's properties using ZEMAX software. The capabilities of the Hamamatsu Charge-Injection Device (CID) camera and Kimball Physics electron gun (e-gun) will be considered for accuracy.

Mwaniki, Matilda [IIT, Chicago; Fermilab]↗
NASA NTRS1975

Planetary investigation utilizing an imaging spectrometer system based upon charge injection technology

An intrinsic silicon charge injection device (CID) television sensor array has been used in conjunction with a CaMoO4 colinear tunable acousto optic filter, a 61 inch reflector, a sophisticated computer system, and a digital color TV scan converter/computer to produce near IR images of Saturn and Jupiter with 10A spectral resolution and approximately 3 inch spatial resolution. The CID camera has successfully obtained digitized 100 x 100 array images with 5 minutes of exposure time, and slow-scanned readout to a computer. Details of the equipment setup, innovations, problems, experience, data and final equipment performance limits are given.

Wattson, R. B.↗
NASA NTRS1977

Advanced development of Pb-salt semiconductor lasers for the 8.0 to 15.0 micrometer spectral region

The technology was studied for producing Pb-salt diode lasers for the 8-51 micron spectral region suitable for use as local oscillators in a passive Laser Heterodyne Spectrometer (LHS). Consideration was given to long range NASA plans for the utilization of the passive LHS in a space shuttle environment. The general approach was to further develop the method of compositional interdiffusion (CID) recently reported, and used successfully at shorter wavelength. This technology was shown to provide an effective and reproducible method of producing a single-heterostructure (SH) diode of either the heterojunction or single-sided configuration. Performance specifications were exceeded in several devices, with single-ended CW power outputs as high as 0.88 milliwatts in a mode being achieved. The majority of the CID lasers fabricated had CW operating temperatures of over 60K; 30% of them operated CW above the boiling temperature of liquid nitrogen. CW operation above liquid nitrogen temperature was possible for wavelengths as long as 10.3 microns. Operation at 77K is significant with respect to space shuttle operations since its allows considerable simplification of cooling method.

Linden, K. J.↗
NASA NTRS1979

Design, fabrication, and delivery of a charge injection device as a stellar tracking device

Six 128 x 128 CID imagers fabricated on bulk silicon and with thin polysilicon upper-level electrodes were tested in a star tracking mode. Noise and spectral response were measured as a function of temperature over the range of +25 C to -40 C. Noise at 0 C and below was less than 40 rms carriers/pixel for all devices at an effective noise bandwidth of 150 Hz. Quantum yield for all devices averaged 40% from 0.4 to 1.0 microns with no measurable temperature dependence. Extrapolating from these performance parameters to those of a large (400 x 400) array and accounting for design and processing improvements, indicates that the larger array would show a further improvement in noise performance -- on the order of 25 carriers. A preliminary evaluation of the projected performance of the 400 x 400 array and a representative set of star sensor requirements indicates that the CID has excellent potential as a stellar tracking device.

Burke, H. K.↗
NASA NTRS1979

The charge injection device /CID/ as a stellar tracking sensor

A 128 x 128 element CID imager was operated in a simulated stellar trackling environment and evaluated for temporal and pattern noise and spectral response over a temperature range of -40 C to +25 C. The test devices were fabricated on long-lifetime bulk silicon material and utilized very thin upper-level polysilicon electrodes for enhanced spectral response. A standard microcomputer was used to generate all control signals and to collect and process performance data. The results of this program were used to predict the performance of a 400 x 400 CID array designed specifically for stellar-tracking.

Burke, H. K.↗
NASA NTRS1981

Charge injection device evaluation hardware

A microprocessor based system which provides maximum testing flexibility via software reconfiguration is described. This system has the capability to evaluate a charge injection device (CID) and to characterize its performance. The construction and operation of the CID offer advantages over the various CCD configurations available. These advantages include a less sophisticated manufacturing process, no images smearing during readout, high transfer efficiencies, and high resistance to blooming due to optical overload.

Source record↗
NASA NTRS1981

Infrared charge-injection-device array performance at low background

Low-background tests of a 1 x 32 Si:Bi charge-injection-device (CID) IR detector are carried out to evaluate its feasibility for space-based astronomical observations. Optimum performance is obtained at a temperature of 11 K. The sensitivity is found to compare well with that of discrete extrinsic silicon photoconductors. The measured sensitivity and the apparent absence of anomalous effects make extrinsic silicon CID arrays very promising for astronomical applications.

Mccreight, C. R.↗
NASA NTRS1984

Improved charge injection device and a focal plane interface electronics board for stellar tracking

An improved Charge Injection Device (CID) stellar tracking sensor and an operating sensor in a control/readout electronics board were developed. The sensor consists of a shift register scanned, 256x256 CID array organized for readout of 4x4 subarrays. The 4x4 subarrays can be positioned anywhere within the 256x256 array with a 2 pixel resolution. This allows continuous tracking of a number of stars simultaneously since nine pixels (3x3) centered on any star can always be read out. Organization and operation of this sensor and the improvements in design and semiconductor processing are described. A hermetic package incorporating an internal thermoelectric cooler assembled using low temperature solders was developed. The electronics board, which contains the sensor drivers, amplifiers, sample hold circuits, multiplexer, analog to digital converter, and the sensor temperature control circuits, is also described. Packaged sensors were evaluated for readout efficiency, spectral quantum efficiency, temporal noise, fixed pattern noise, and dark current. Eight sensors along with two tracker electronics boards were completed, evaluated, and delivered.

Michon, G. J.↗