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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Group Additivity Determination for Enthalpies of Formation of Carbenium Ions

Modeling of acid-catalyzed hydrocarbon conversion processes at the mechanistic level requires rate coefficients for a large number of reactions. The computational demand of finding activation energy barriers for each reaction is substantially reduced by employing structure–reactivity correlations such as the Evans–Polanyi relationship that correlates activation energy with the enthalpy of reaction. However, there are many species for which the enthalpies of formation are unknown. Therefore, group additivity methods to specify enthalpies of formation for each species involved in the reaction network are valuable. Quantum mechanical (QM) calculations and isodesmic reactions were used to calculate enthalpies of formation for a number of acyclic and cyclic carbenium ions, including allylic carbenium ions. These values compare favorably with experimental values, establishing Gaussian-4 as an accurate QM method for these calculations. Using these values, Benson-type group additivity values for enthalpies of formation were then derived through multiple linear regression. Enthalpies of formation values calculated from the group additivity scheme capture experimental and QM enthalpies of formation well and enhance the range of species that can be described by the group additivity approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Thickness determination of few-layer hexagonal boron nitride films by scanning electron microscopy and Auger electron spectroscopy

We assess scanning electron microscopy (SEM) and Auger electron spectroscopy (AES) for thickness measurements on few-layer hexagonal boron nitride (h-BN), the layered dielectric of choice for integration with graphene and other two-dimensional materials. Observations on h-BN islands with large, atomically flat terraces show that the secondary electron intensity in SEM reflects monolayer height changes in films up to least 10 atomic layers thickness. From a quantitative analysis of AES data, the energy-dependent electron escape depth in h-BN films is deduced. The results show that AES is suitable for absolute thickness measurements of few-layer h-BN of 1 to 6 layers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

DENSITY DETERMINATIONS OF THE CORONAE OF COOL STARS USING A NEWLY ASSIGNED PAIR OF Fe xiv LINES IN THE SPECTRA OF α CANIS MINOR, α CENTAURI, AND THE SUN

We have identified a previously unassigned pair of lines between 169 and 170 Å in the coronae of cool stars. We attribute these lines to Fe xiv and show that their intensity ratio is sensitive to the electron density. Using observations taken with the Low Energy Transmission Grating Spectrometer of the Chandra X-ray Observatory we infer a density of log(n{sub e}/cm{sup −3}) = 10.2 ± 0.7 and 10.3 ± 0.8 from the newly identified line pair in the coronae of Procyon and α Cen A, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Improved luminosity determination in pp collisions at $\sqrt {s} = 7\ \mathrm{TeV}$ using the ATLAS detector at the LHC

The luminosity calibration for the ATLAS detector at the LHC during pp collisions at √s = 7 TeV in 2010 and 2011 is presented. Evaluation of the luminosity scale is performed using several luminosity-sensitive detectors, and comparisons are made of the long-term stability and accuracy of this calibration applied to the pp collisions at √s = 7 TeV. A luminosity uncertainty of δL/L= ± 3.5 % is obtained for the 47 pb -1 of data delivered to ATLAS in 2010, and an uncertainty of δL/L= ± 1.8 % is obtained for the 5.5 fb -1 delivered in 2011.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Fast Determination of Lithium Content in Spent Cathodes for Direct Battery Recycling

Determination of the lithium ion content in cathode materials, which is currently performed by inductively coupled plasma mass spectrometry (ICP-MS), involves tedious procedures and error-prone preparation. This work introduces a new methodology to quickly determine the lithium content in spent cathode materials (LiNix Mny Coz O2, x + y + z = 1, NMC) using a thermalgravimetric analysis, which bypasses the use of ICP-MS and significantly reduces the cost and time required for determining the lithium content. Based on this new method, a new approach is developed to identify spent cathode materials suitable for direct relithiation recycling. Finally, these new methods have been applied to investigate the effectiveness of direct electrochemical-relithiation on recycling the spent cathodes, and provide insights for future development of direct battery materials recycling.

cathode recycling↗
DOE OSTI2018

A Review of Flow Analysis Methods for Determination of Radionuclides in Nuclear Wastes and Nuclear Reactor Coolants

The safety and security nuclear power plant operations depends on the application of the most appropriate techniques and methods of chemical analysis, where modern flow analysis methods find increasing applications. Nevetheless, the current status of development of these methods is more limited than might be expected from their authentic advantages. The main aim of this contribution is to review automated flow analysis procedures developed with various detection methods for application in the nuclear energy industry. The flow analysis methods for determination of radionuclides that have been reported to date have been primarily focused mainly on environmental applications. The needs and benefits of the application of flow methods for the monitoring of nuclear wastes and for process analysis of the primary circuit coolants of light water nuclear reactors are discussed. Application of continuous flow methods (CFA) or injection methods (FIA, SIA) of flow analysis with radiometric detection shorterns the time of analysis and improves precision of determinations due to mechanization of time-consuming operations of sample processing. The use of mass spectrometry (MS) detection enables multicomponent analyses and determination of transuranic isotopes with much better limits of detection compared to radiometric detection.

radiochemical analysis, Sequential Injection and F↗
DOE OSTI2016

Determination of the critical micelle concentration in simulations of surfactant systems

Alternative methods for determining the critical micelle concentration (cmc) are investigated using canonical and grand canonical Monte Carlo simulations of a lattice surfactant model. A common measure of the cmc is the “free” (unassociated) surfactant concentration in the presence of micellar aggregates. Many prior simulations of micellizing systems have observed a decrease in the free surfactant concentration with overall surfactant loading for both ionic and nonionic surfactants, contrary to theoretical expectations from mass-action models of aggregation. In the present study, we investigate a simple lattice nonionic surfactant model in implicit solvent, for which highly reproducible simulations are possible in both the canonical (NVT) and grand canonical (μVT) ensembles. We confirm the previously observed decrease of free surfactant concentration at higher overall loadings and propose an algorithm for the precise calculation of the excluded volume and effective concentration of unassociated surfactant molecules in the accessible volume of the solution. We find that the cmc can be obtained by correcting the free surfactant concentration for volume exclusion effects resulting from the presence of micellar aggregates. We also develop an improved method for determination of the cmc based on the maximum in curvature for the osmotic pressure curve determined from μVT simulations. Excellent agreement in cmc and other micellar properties between NVT and μVT simulations of different system sizes is observed. The methodological developments in this work are broadly applicable to simulations of aggregating systems using any type of surfactant model (atomistic/coarse grained) or solvent description (explicit/implicit)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Measurement of the inclusive electron spectrum from B meson decays and determination of | V u b |

Based on the full BABAR data sample of 466.5 million $B\bar{B}$ pairs, we present measurements of the electron spectrum from semileptonic B meson decays. We fit the inclusive electron spectrum to distinguish Cabibbo-Kobayashi-Maskawa (CKM) suppressed B → X u eν decays from the CKM-favored B → X c eν decays, and from various other backgrounds, and determine the total semileptonic branching fraction B (B → Xeν) = ( 10.34 ± 0.04 stat ± 0.2 6 syst )%, averaged over B ± and B 0 mesons. We determine the spectrum and branching fraction for charmless B → X u eν decays and extract the CKM element | V ub | , by relying on four different QCD calculations based on the heavy quark expansion. While experimentally, the electron momentum region above 2.1 GeV / c is favored, because the background is relatively low, the uncertainties for the theoretical predictions are largest in the region near the kinematic endpoint. Detailed studies to assess the impact of these four predictions on the measurements of the electron spectrum, the branching fraction, and the extraction of the CKM matrix element |V ub | are presented, with the lower limit on the electron momentum varied from 0.8 GeV / c to the kinematic endpoint. We determine |V ub | using each of these different calculations and find, |V ub | = ( 3.794 ± 0.107 exp $+ 0.292\atop{ - 0.219 SF}$ $+ 0.078 \atop{- 0.068 theory}$ ) × 10 - 3 (De Fazio and Neubert), (4.563 ± 0.126 exp $+ 0.230\atop {- 0.208 SF}$ $+ 0.162\atop{- 0.163 theory}$ ) ×10 -3 (Bosch, Lange, Neubert, and Paz), (3.959 ± 0.104 exp $+ 0.164\atop{- 0.154 SF}$ $+ 0.042\atop{ - 0.079 theory}$ ) × 10 -3 (Gambino, Giordano, Ossola, and Uraltsev), (3.848 ± 0.108 exp $+ 0.084\atop{ - 0.070 theory}$) × 10 -3 (dressed gluon exponentiation), where the stated uncertainties refer to the experimental uncertainties of the partial branching fraction measurement, the shape function parameters, and the theoretical calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗