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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A new highly enriched 233 U reference material for improved simultaneous determination of uranium amount and isotope amount ratios in trace level samples

A highly-enriched 233 U reference material (>0.99987 n( 233 U)/n(U)) has been prepared and characterized for use as an isotope dilution mass spectrometry spike. An ion exchange separation was performed on 1 g of high purity 233 U to further reduce trace amounts of contaminant Pu in the material. The purified 233 U was then prepared as a master solution which was analyzed for molality of uranium by modified Davies and Gray titration. A portion of the master solution was quantitatively diluted and dispensed for reference material units. Selected units were analyzed for verification of uranium amount and to characterize uranium isotope amount ratios by multi-collector inductively couple plasma mass spectrometry. Furthermore, modelling of spike-corrected isotopic data show that the new spike will enable simultaneous measurements of uranium amount and isotope amount ratios with resulting uncertainties that are substantially less sensitive to over spiking than widely used 233 U certified reference materials.

233U↗
DOE OSTI2024

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to be carried out while imposing antisymmetric constraints, which is a nondeterministic polynomial hard problem. In practice, therefore, the application of DMC on electronic structure problems is made by employing the fixed-node (FN) approximation, consisting of performing DMC with the constraint of having a fixed, predefined nodal surface. How do we get the nodal surface? The typical approach, applied in systems having up to hundreds or even thousands of electrons, is to obtain the nodal surface from a preliminary mean-field approach (typically, a density functional theory calculation) used to obtain a single Slater determinant. This is known as single reference. In this paper, we propose a new approach, applicable to systems as large as the C 60 fullerene, which improves the nodes by going beyond the single reference. In practice, we employ an implicitly multireference ansatz (antisymmetrized geminal power wave function constraint with molecular orbitals), initialized on the preliminary mean-field approach, which is relaxed by optimizing a few parameters of the wave function determining the nodal surface by minimizing the FN-DMC energy. We highlight the improvements of the proposed approach over the standard single-reference method on several examples and, where feasible, the computational gain over the standard multireference ansatz, which makes the methods applicable to large systems. We also show that physical properties relying on relative energies, such as binding energies, are affordable and reliable within the proposed scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Simply Fabricatable Reference Electrode for Studying Li Metal Interfaces Operando

Reference electrodes are essential for studying Li metal interfaces, yet their integration into coin cells remains challenging due to geometric constraints and assembly complexity. Here, we present a simple three-electrode coin cell design in which a thin Cu film is evaporated directly onto a trilayer PP/PE/PP separator, forming a conductive and flexible in situ current collector. The microporous Cu preserves separator porosity and pressure uniformity, avoiding artifacts introduced by wire- or mesh-type references. It is easily activated by Li plating and provides stable potentials for over 10 days in ether-based electrolytes without affecting Coulombic efficiency (>99%) or Li deposition morphology. Operando measurements using this design reveal electrode-specific impedance evolution and voltage responses otherwise obscured in two-electrode setups, uncovering a correlation between the SEI resistance and electrolyte ionic conductivity. This microporous Cu reference electrode offers a robust and accessible platform for characterizing reactive interfaces under realistic cycling conditions.

Sacci, Robert [ORNL] (ORCID:0000000200735221)↗
DOE OSTI2024

Evaluation of a Reference-Free Collision Cross Section Calibration Strategy for Proteomics Using SLIM-Based High-Resolution Ion Mobility Spectrometry–Mass Spectrometry

Ion mobility spectrometry (IMS) is a gas-phase analytical technique that separates ions with different sizes and shapes and is compatible with mass spectrometry (MS) to provide an additional separation dimension. The rapid nature of the IMS separation combined with the high sensitivity of MS-based detection and the ability to derive structural information on analytes in the form of the property collision cross section (CCS) makes IMS particularly well-suited for characterizing complex samples in -omics applications. In such applications, the quality of CCS from IMS measurements is critical to confident annotation of the detected components in the complex -omics samples. However, most IMS instrumentation in mainstream use requires calibration to calculate CCS from measured arrival times, with the most notable exception being drift tube IMS measurements using multifield methods. The strategy for calibrating CCS values, particularly selection of appropriate calibrants, has important implications for CCS accuracy, reproducibility, and transferability between laboratories. The conventional approach to CCS calibration involves explicitly defining calibrants ahead of data acquisition and crucially relies upon availability of reference CCS values. In this work, we present a novel reference-free approach to CCS calibration which leverages trends among putatively identified features and computational CCS prediction to conduct calibrations post-data acquisition and without relying on explicitly defined calibrants. We demonstrated the utility of this reference-free CCS calibration strategy for proteomics application using high-resolution structures for lossless ion manipulations (SLIM)-based IMS-MS. In conclusion, we first validated the accuracy of CCS values using a set of synthetic peptides and then demonstrated using a complex peptide sample from cell lysate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Highlighting the Importance of Authentic Reference Chemicals in the Unambiguous Identification of Unknowns during Routine Sample Analysis─An OPCW Proficiency Test Case

The unequivocal identification of unknown chemicals during routine sample analysis is a constant occurrence in the field of analytical chemistry. The process can be painstakingly tedious, particularly in situations where a tentatively identified unknown may possess isomeric counterparts yielding identical accurate mass values and very similar mass spectra. In this work, we present the experimental process involved in the correct identification of 1,4-oxathiane 4,4-dioxide and differentiation from its constitutional isomer, 2-hydroxyethyl vinyl sulfone, when present in a silica gel matrix featured in the 54th Environmental Organisation for the Prohibition of Chemical Weapons (OPCW) proficiency test. After discovering that the library-generated mass spectrum for 2-hydroxyethyl vinyl sulfone in a preliminary gas chromatography–mass spectrometry (GC-MS) analysis did not match the one from an authentic reference chemical, we embarked on an unknown structure determination campaign involving GC-MS, liquid chromatography-tandem mass spectrometry (LC-MS-MS), and nuclear magnetic resonance (NMR) spectroscopy. All of the information obtained, coupled to the synthesis of an authentic reference chemical, was used to determine the identity of the unknown as 1,4-oxathiane 4,4-dioxide. The process described in this work highlights the important role played by authentic reference chemicals in the identification of unknown chemicals during routine sample analysis.

Chemistry↗
DOE OSTI2019

FDA-ARGOS is a database with public quality-controlled reference genomes for diagnostic use and regulatory science

FDA proactively invests in tools to support innovation of emerging technologies, such as infectious disease next generation sequencing (ID-NGS). Here, we introduce FDA-ARGOS quality-controlled reference genomes as a public database for diagnostic purposes and demonstrate its utility on the example of two use cases. We provide quality control metrics for the FDA-ARGOS genomic database resource and outline the need for genome quality gap filling in the public domain. In the first use case, we show more accurate microbial identification of Enterococcus avium from metagenomic samples with FDA-ARGOS reference genomes compared to non-curated GenBank genomes. In the second use case, we demonstrate the utility of FDA-ARGOS reference genomes for Ebola virus target sequence comparison as part of a composite validation strategy for ID-NGS diagnostic tests. The use of FDA-ARGOS as an in silico target sequence comparator tool combined with representative clinical testing could reduce the burden for completing ID-NGS clinical trials

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Sub genome anchored physical frameworks of the allotetraploid Upland cotton (Gossypium hirsutum L.) genome, and an approach toward reference-grade assemblies of polyploids

Like those of many agricultural crops, the cultivated cotton is an allotetraploid and has a large genome (~2.5 gigabase pairs). The two sub genomes, A and D, are highly similar but unequally sized and repeat-rich, which pose significant challenges for accurate genome reconstruction using standard approaches. Here we report the development of BAC libraries, sub genome specific physical maps, and a new-generation sequencing approach that will lead to a reference-grade genome assembly for Upland cotton. Three BAC libraries were constructed, fingerprinted, and integrated with BAC-end sequences (BES) to produce a de novo whole-genome physical map. The BAC map was partitioned by sub genomes through alignment to the diploid progenitor D-genome reference sequence with densely spaced BES anchor points and computational filtering. The physical maps were validated with FISH and genetic mapping of SNP markers derived from BES. Two pairs of homeologous chromosomes, A11/D11 and A12/D12, were used to assess multiplex sequencing approaches for completeness and scalability. The results represent the first sub genome anchored physical maps of Upland cotton, and a new-generation approach to the whole-genome sequencing, which will lead to the reference-grade assembly of allopolyploid cotton and serve as a general strategy for sequencing other polyploid species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Reference Data for the Density and Viscosity of Liquid Cadmium, Cobalt, Gallium, Indium, Mercury, Silicon, Thallium, and Zinc

The available experimental data for the density and viscosity of liquid cadmium, cobalt, gallium, indium, mercury, silicon, thallium, and zinc have been critically examined with the intention of establishing both a density and a viscosity standard. All experimental data have been categorized into primary and secondary data according to the quality of measurement, the technique employed and the presentation of the data, as specified by a series of criteria. The proposed standard reference correlations for the density of liquid cadmium, cobalt, gallium, indium, silicon, thallium, and zinc are characterized by percent deviations at the 95% confidence level of 0.6, 2.1, 0.4, 0.5, 2.2, 0.9, and 0.7, respectively. In the case of mercury, since density reference values already exist, no further work was carried out. The standard reference correlations for the viscosity of liquid cadmium, cobalt, gallium, indium, mercury, silicon, thallium, and zinc are characterized by percent deviations at the 95% confidence level of 9.4, 14.0, 13.5, 2.1, 7.3, 15.7, 5.1, and 9.3, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tracking stochastic resonance curves using an assisted reference model

The optimal noise amplitude for Stochastic Resonance (SR) is located employing an Artificial Neural Network (ANN) reference model with a nonlinear predictive capability. A modified Kalman Filter (KF) was coupled to this reference model in order to compensate for semi-quantitative forecast errors. Three manifestations of stochastic resonance, namely, Periodic Stochastic Resonance (PSR), Aperiodic Stochastic Resonance (ASR), and finally Coherence Resonance (CR) were considered. Using noise amplitude as the control parameter, for the case of PSR and ASR, the cross-correlation curve between the sub-threshold input signal and the system response is tracked. However, using the same parameter the Normalized Variance curve is tracked for the case of CR. The goal of the present work is to track these curves and converge to their respective extremal points. The ANN reference model strategy captures and subsequently predicts the nonlinear features of the model system while the KF compensates for the perturbations inherent to the superimposed noise. This technique, implemented in the FitzHugh-Nagumo model, enabled us to track the resonance curves and eventually locate their optimal (extremal) values. This would yield the optimal value of noise for the three manifestations of the SR phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regions

Recently, new insights into the relation between the geometry of the vessel that confines a fluid and its thermodynamic properties were traced through the study of cluster integrals for inhomogeneous fluids. In this work, I analyze the thermodynamic properties of fluids confined in wedges or by edges, emphasizing on the question of the region to which these properties refer. In this context, the relations between the line-thermodynamic properties referred to different regions are derived as analytic functions of the dihedral angle α, for 0 < α < 2π, which enables a unified approach to both edges and wedges. As a simple application of these results, I analyze the properties of the confined gas in the low-density regime. Finally, using recent analytic results for the second cluster integral of the confined hard sphere fluid, the low density behavior of the line thermodynamic properties is analytically studied up to order two in the density for 0 < α < 2π and by adopting different reference regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

The earlier proposed multi-reference state-specific coupled-cluster theory with the complete active space reference suffered from a problem of energy discontinuities when the formal reference state was changing in the calculation of the potential energy curve (PEC). A simple remedy to the discontinuity problem is found and is presented in this work. It involves using natural complete active space self-consistent field active orbitals in the complete active space coupled-cluster calculations. As a result, the approach gives smooth PECs for different types of dissociation problems, as illustrated in the calculations of the dissociation of the single bond in the hydrogen fluorine molecule and of the symmetric double-bond dissociation in the water molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory

It is well known that single-reference coupled cluster theory truncated to low orders of excitations gives the right answer for the right reason when systems are dominated by dynamical or weak correlation. Static or strong correlation is more problematic, causing often catastrophic breakdown of restricted coupled cluster. This failure can be remedied, e.g., by allowing symmetry breaking in the reference or taking a multi-reference approach, but poses an interesting theoretical problem, especially since many groups have found that simplifying the T 2 operator or the doubles amplitude equations gives better results. In singlet-paired coupled cluster, eliminating the triplet-pairing channel recovers reasonable qualitative behavior for strong correlation at the cost of a decreased description of dynamical correlation in weakly correlated situations. This behavior seems to hold for both closed- and open-shell systems. In this work, we explore the coupling of the singlet- and triplet-pairing channels of T 2 and attempt to recouple them in order to recover dynamical correlation without reintroducing catastrophic failure due to strong correlation. In the weakly correlated regime, these pairing channels are only weakly coupled, and a simple recoupling gives good results. Furthermore, as strong correlation dominates, the coupling strength between the singlet- and triplet-pairing channels increases, making it difficult to perturbatively recouple the singlet- and triplet-pairing channels in this regime.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

In this work, we report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states’ character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. Finally, the numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

27 AlNMR chemical shift of Al(OH)$^{-}_{4}$ calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets, approximations in the Hamiltonian, description of the wave function, and dynamic effects is nearly identical between the analyte and reference, yet if the electronic structure or sensitivity to local environment differs dramatically, this cannot be taken for granted. Detailed prior work has examined the octahedral trivalent cation Al(H 2 O)$^{3+}_{6}$, accounting for ab initio intrinsic errors. However, the use of this species as a reference for the chemically distinct tetrahedral anion Al(OH)$^{-}_{4}$ requires an understanding of how these errors cancel, in order to define the limits of accurately predicting 27 Al chemical shielding in Al(OH)$^{-}_{4}$. In this work, we estimate the absolute shielding of the 27 Al nucleus in Al(OH)$^{-}_{4}$ at the coupled cluster level (515.1± 5.3 ppm). Shielding sensitivity to the choice of method approximation and atomic basis sets used has been evaluated. Solvent and thermal effects are assessed through ensemble averaging techniques using ab-initio molecular dynamics. The contribution of each type of intrinsic error is assessed for the Al(H 2 O)$^{3+}_{6}$ and Al(OH)$^{-}_{4}$ ions, revealing significant differences that fundamentally hamper the ability to accurately calculate the 27 Al chemical shift of Al(OH)$^{-}_{4}$ from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Validation of galvanomagnetic and thermomagnetic transport measurements using Standard Reference Material 3451

In the “method of four coefficients,” electrical resistivity (ρ), Seebeck coefficient (S), Hall coefficient (RH), and Nernst coefficient (Q) of a material are measured and typically fit or modeled with theoretical expressions based on Boltzmann transport theory to glean experimental insights into features of electronic structure and/or charge carrier scattering mechanisms in materials. Although well-defined and readily available reference materials exist for validating measurements of ρ and S, none currently exists for R H or Q. We show that measurements of all four transport coefficients—ρ, S, R H , and Q—can be validated using a single reference sample, namely, the low-temperature Seebeck coefficient Standard Reference Material® (SRM) 3451 (composition Bi 2 Te 3+x ) available from the National Institute for Standards and Technology (NIST) without the need for inter-laboratory sample exchange. Here, R H and Q data for NIST SRM 3451 reported here for the temperature range 80–400 K complement the data already available for ρ and S and will therefore be of interest to researchers desiring to validate new or existing galvanomagnetic and thermomagnetic transport properties measurement systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Optical frequency reference for the national time scale

Incorporation of a strontium optical clock as an optical frequency reference into the primary standard GET 1-2018 is experimentally implemented. A new model is proposed to define a local atomic time scale using an optical reference incorporated into a complex for reproducing primary standard units. Preliminary results of comparing the frequencies of the optical reference and the hydrogen maser entering the composition of primary time and frequency standards are presented. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Methane microwave optical master oscillator for fountain references

We have demonstrated a microwave master oscillator operating on optical principles and based on a He – Ne/CH{sub 4} optical frequency standard (λ = 3.39 μm) and femtosecond fibre laser system ( λ = 1.54 μm). The output signal spectrum of the oscillator has the form of an equidistant frequency comb in the range 60 MHz to 10 GHz with a 60-MHz step. Comparison of the frequencies of two master oscillators shows that the short-term output frequency instability for the comb components in the range 0.8 – 1.5 GHz is under 1 × 10{sup −14} at an averaging time of 1 s. We have tested microwave signals from the oscillator using apparatus in the reference facility at the State Time and Frequency Service, All-Russia Research Institute of Physical and Radio Engineering Measurements. A signal at a nominal frequency of 100 MHz synthesised from one comb component was compared to signals from two hydrogen masers with enhanced short-term stability in the reference facility. The short-term frequency stability of the synthesised signal has been shown to be twice better than the stability of the masers and to be limited by the intrinsic instability of the commercial synthesiser of a 100-MHz nominal frequency. Our experiments confirm that the proposed microwave optical master oscillator is potentially attractive for use in systems with increased requirements for short-term frequency stability, in particular in time and frequency fountain references. (optical frequency standards)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

OPTICAL SPECTRA OF CANDIDATE INTERNATIONAL CELESTIAL REFERENCE FRAME (ICRF) FLAT-SPECTRUM RADIO SOURCES

Continuing our program of spectroscopic observations of International Celestial Reference Frame (ICRF) sources, we present redshifts for 120 quasars and radio galaxies. Data were obtained with five telescopes: the 3.58 m European Southern Observatory New Technology Telescope, the two 8.2 m Gemini telescopes, the 2.5 m Nordic Optical Telescope (NOT), and the 6.0 m Big Azimuthal Telescope of the Special Astrophysical Observatory in Russia. The targets were selected from the International VLBI Service for Geodesy and Astrometry candidate International Celestial Reference Catalog which forms part of an observational very long baseline interferometry (VLBI) program to strengthen the celestial reference frame. We obtained spectra of the potential optical counterparts of more than 150 compact flat-spectrum radio sources, and measured redshifts of 120 emission-line objects, together with 19 BL Lac objects. These identifications add significantly to the precise radio-optical frame tie to be undertaken by Gaia, due to be launched in 2013, and to the existing data available for analyzing source proper motions over the celestial sphere. We show that the distribution of redshifts for ICRF sources is consistent with the much larger sample drawn from Faint Images of the Radio Sky at Twenty cm (FIRST) and Sloan Digital Sky Survey, implying that the ultra-compact VLBI sources are not distinguished from the overall radio-loud quasar population. In addition, we obtained NOT spectra for five radio sources from the FIRST and NRAO VLA Sky Survey catalogs, selected on the basis of their red colors, which yielded three quasars with z > 4.

79 ASTRONOMY AND ASTROPHYSICS↗