Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “RO”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16

Determination of the Rate Constants for the NH 2 (X 2 B 1 ) + NH 2 (X 2 B 1 ) and NH 2 (X 2 B 1 ) + H Recombination Reactions in N 2 as a Function of Temperature and Pressure

The recombination rate constants for the reactions NH2 + NH2 → N2H4 (reaction k1b) and NH2 + H → NH3 (reaction k2b) with N2 as a third-body have been measured as a function of temperature and pressure. The temperature range was from 292 to 533 K and the pressure range from a few Torr up to 300–400 Torr, well within the pressure falloff region. The NH2 radical was produced by 193 nm pulsed-laser photolysis of NH3 in a temperature controlled flow chamber. High-resolution time-resolved laser absorption spectroscopy was used to follow the temporal concentration profiles of both NH2 and NH3, simultaneously. The NH2 radical was monitored at 14800.65 cm–1 using the 1231 (0,7,0)Ã2A1 ← 1331 (0,0,0)$\tilde{X}$2B1 ro-vibronic transition, and NH3 monitored at 3336.39 cm–1 on the qQ3(3)s (1,0,0,0) ← (0,0,0,0) ro-vibrational transition. The necessary collisional broadening parameters for each molecule were measured in separate experiments. The pressure and temperature dependence of k1b can be represented by the Troe parameters: k0, the low-pressure three-body recombination rate constant, k0(T) = (1.14 ± 0.59) × 10–19T–(3.41±0.28) cm6 molecule–2 s–1, and Fcent, the pressure broadening parameter, Fcent = 0.15 ± 0.12, independent of temperature. The data could not be fit by three-independent parameters, and the high-pressure limiting rate constant k∞(T) = 9.33 × 10–10T–0.414 e33/T cm3 molecule–1 s–1 was taken from the high-quality theoretical calculations of Klippenstein et al. (J. Phys. Chem A 2009, 113, 10241). The pressure and temperature dependence of k2b, can be represented by the Troe parameters: k0(T) = (9.95 ± 0.58) × 10–26T(-1.76±0.092) cm6 molecule–2 s–1, Fcent = 0.5 ± 0.2, k∞ = 2.6 × 10–10 cm3 molecule–1 s–1. Again, the data could not be fit with three independent parameters, and k2b∞ was chosen to be 2.6 × 10–10 cm3 molecule–1 s–1 and fixed in the analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Utilizing Quantum Cascade Lasers for Ultranarrow Velocity Resolution and Quantum-State Selectivity in Molecular Beam Scattering and Spectroscopy

Here, we demonstrate the capability of a narrow linewidth quantum cascade laser (QCL) to selectively excite a very narrow velocity range of nitric oxide (σ ≤ 7(3) m/s) with a pure ro-vibrational quantum state. By implementing a counter-propagating geometry, the molecules are selectively excited according to the Doppler shift of the ro-vibrational transition frequency such that the velocity width associated with the excited molecules depends only on the QCL linewidth. We demonstrate a velocity distribution limited by the effective linewidth of our free-running QCL (Γ = 3.2 MHz). Our development provides a cost-effective, flexible approach to resolve quantum-state selective chemical dynamics with excellent velocity resolution in a wide variety of molecules with infrared-active transitions. This technique has been formulated to provide ultrahigh collisional energy resolution in molecular beams to delineate final quantum-state product pairs in studies of molecular collisions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing the Accuracy of Property Model Predictions for Cost Optimization of Desalination Technologies

Accurate modeling of seawater thermophysical and thermodynamic properties is critical for optimizing desalination processes. This study compares three seawater property models, a Reaktoro multicomponent model, the thermophysical seawater properties library from the Massachusetts Institute of Technology, and a simplified sodium chloride model, in the context of levelized cost of water (LCOW) minimization for reverse osmosis (RO) and mechanical vapor compression systems. Process simulations and cost optimizations reveal that although all three models yield comparable LCOW and specific energy consumption (SEC) estimates under baseline conditions, deviations among their predictions increase with salinity. Relative differences in LCOW and SEC reach up to 6% and 8%, respectively. RO results show greater variability due to differences in osmotic pressure predictions, which affect pressure constraints at high recoveries. Computational performance varies substantially; specifically, Reaktoro simulations are up to 28 times slower than empirical models due to their detailed equilibrium calculations. These results suggest that empirical models offer acceptable accuracy for routine desalination process design, while Reaktoro provides advantages in scenarios requiring detailed speciation, such as scaling or pH adjustment studies. These findings underscore the importance of selecting appropriate property models based on the modeling objective of desalination applications and motivate future work integrating thermodynamic rigor with empirical efficiency.

Physical and chemical properties↗

Secondary Amine Functional Disiloxanes as CO2 Sorbents

A series of two different types of secondary amine functional disiloxanes were prepared and screened as CO2 capture solvents. The first group of materials contained RNHCH2CH2CH2 side chains where the R groups were C1-6 alkyls. When R was a primary alkyl group, these materials exhibited CO2 uptake values slightly in excess of theoretical. As the alkyl groups were changed to more sterically hindered secondary or tertiary alkyls, the uptake was less efficient. Heats of absorption values for these materials were generally in the range 2000-2200 kJ/kg of CO2, values significantly lower than those obtained for primary amine functional disiloxanes (2500-2700 kJ/kg of CO2). Also explored were a series of secondary amine functional disiloxanes with X-CH2CH2NH-CH2CH2CH2 - substituents. When X was an electron-donating group (RO-, R2N-, RO-CH2-) the CO2 uptake was also in excess of theoretical. Interestingly, these compounds were generally found to produce carbamate salts that were flowable, low-viscosity oils. Furthermore, the heat of absorption values determined for these materials were even lower. Most compounds gave values below 2000 kJ/kg of CO2. Overall the most promising results were obtained with a methoxyethylaminopropyl derivative, an ethoxyethylaminopropyl-containing material, and a dimethylaminoethylaminopropyl-based compound. These materials showed excellent CO2 uptake, had low heats of absorption, and produced carbamate salts that were flowable liquids even at room temperature.

O'Brien, MJ↗

Exploring Low Energy Molecular Ion Reactions With Merged Beams

Charge transfer (CT) in molecular ion-neutral interactions can proceed through dynamically coupled electronic, vibrational, and rotational degrees of freedom. Using the upgraded Oak Ridge National Laboratory ion-atom merged-beams apparatus, absolute direct charge transfer is explored from keV/u collision energies where the collision is considered ''ro-vibrationally frozen'' to sub-eV/u collision energies where collision times are long enough to sample vibrational and rotational modes. Our first molecular ion measurement with the merged-beams apparatus has been performed for D{sub 2}{sup +}+H and is used to benchmark high energy sudden approximation theory and vibrational specific adiabatic theory for the (H{sub 2}-H){sup +} complex. CT measurements have also been performed for D{sub 3}{sup +}+H from 2 eV/u to 2 keV/u and CO{sup +}+D from 20 eV/u to 2000 eV/u. With straightforward improvements to the apparatus, we plan to extend our measurements to key ''destructive'' rate coefficients for H{sub 2}{sup +} and CH{sup +} with H at temperatures relevant to the interstellar medium.

74 ATOMIC AND MOLECULAR PHYSICS↗

The translucency of dental composites investigated by UV-VIS spectroscopy

Translucency is the property of a material to partially transmit and diffuse incident light, and can be described as a partial opacity or a state between complete opacity and complete transparency. The purpose of this study is to evaluate the translucency index of resin composites according to their chemical structure and to the light source used for curing. Our study was achieved on four commercial composite samples (30 mm × 2 mm) cured with two different lamps (Optilux - halogen bulb and Ultralight - LED). Measurements were made with a UV-VIS spectrophotometer, and the reflection spectrum was recorded in the 380-770 nm region on white and black, compared with a SPECTRALON standard white. For all materials cured with the LED lamp on the glossy sides, the best results were given by Tetric Evo Ceram followed by Filtek Supreme, Restacril{sup RO} and Premise. The measurements made on samples cured with an Optilux lamp, to the smooth and rough sides of the samples, revealed that the highest index of translucency is provided by Tetric Evo Ceram on the smooth side, followed by Filtek Supreme, Restacril{sup RO} and Premises. We can say that the translucency of the composites is mostly determined by the chemical composition of the material, which is observed from transmittance values recorded for each sample, and by the source of radiation applied on the sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Binding energies of the ground triplet state a{sup 3}Σ{sub u}{sup +} of Rb{sub 2} and Cs{sub 2} in terms of the generalized Le Roy–Bernstein near-dissociation expansion

Formulae of Le Roy–Bernstein near-dissociation theory are derived in a general isotope–invariant form, applicable to any term in the rotational expansion of a diatomic ro-vibrational term value. It is proposed to use the generalized Le Roy–Bernstein expansion to describe the binding energies (ro-vibrational term values) of the ground triplet state a{sup 3}Σ{sub u}{sup +} of alkali metal dimers. The parameters of this description are determined for Rb{sub 2} and Cs{sub 2} molecules. This approach gives a recipe to calculate the whole variety of the binding energies with characteristic accuracies from ∼1 × 10{sup −3} to 1 × 10{sup −2} cm{sup −1} using a relatively simple algebraic equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Liquid-state polaron theory of the hydrated electron revisited

The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is replaced by two equations: the range optimized random phase approximation (RO-RPA), and the Donley, Rajasekaran, and Liu (DRL) approximation to the “two-chain” equation, both shown previously to describe accurately the static structure and thermodynamics of strongly charged polyelectrolyte solutions. The static equilibrium properties of the hydrated electron are analyzed using five different electron-water pseudopotentials. The theory is then compared with data from mixed quantum/classical Monte Carlo and molecular dynamics simulations using these same pseudopotentials. It is found that the predictions of the RO-RPA and DRL-based polaron theories are similar and improve upon previous theory, with values for almost all properties analyzed in reasonable quantitative agreement with the available simulation data. Also, it is found using the Larsen, Glover, and Schwartz pseudopotential that the theories give values for the solvation free energy that are at least three times larger than that from experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination

Nanoporous graphene (NPG) shows tremendous promise as an ultra-permeable membrane for water desalination thanks to its atomic thickness and precise sieving properties. However, a significant gap exists in the literature between the ideal conditions assumed for NPG desalination and the physical environment inherent to reverse osmosis (RO) systems. In particular, the water permeability of NPG has been calculated previously based on very high pressures (1000–2000 bars). Does NPG maintain its ultrahigh water permeability under real-world RO pressures (<100 bars)? Here, we answer this question by drawing results from molecular dynamics simulations. Our results indicate that NPG maintains its ultrahigh permeability even at low pressures, allowing a permeate water flux of 6.0 l/h-bar per pore, or equivalently 1041 ± 20 l/m{sup 2}-h-bar assuming a nanopore density of 1.7 × 10{sup 13} cm{sup −2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Wave packet and statistical quantum calculations for the He + NeH{sup +} → HeH{sup +} + Ne reaction on the ground electronic state

A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH{sup +} (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

74 ATOMIC AND MOLECULAR PHYSICS↗

First-principles C band absorption spectra of SO 2 and its isotopologues

The low-energy wing of the C ~ 1 B 2 ← X ~ 1 A 1 absorption spectra for SO 2 in the ultraviolet region is computed for the 32S, 33 S, 34 S and 36 S isotopes, using the recently developed ab initio potential energy surfaces (PESs) of the two electronic states and the corresponding transition dipole surface. The state-resolved absorption spectra from various ro-vibrational states of SO 2 (X ~ 1 A 1 ) are computed. When contributions of these excited ro-vibrational states are included, the thermally averaged spectra are broadened but maintain their key characters. Excellent agreement with experimental absorption spectra is found, validating the accuracy of the PESs. Here, the isotope shifts of the absorption peaks are found to increase linearly with energy, in good agreement with experiment

36 MATERIALS SCIENCE↗

Spectroscopic and theoretical studies of UN and UN +

The low-energy electronic states of UN and UN+ have been examined using high-level electronic structure calculations and two-color photoionization techniques. The experimental measurements provided an accurate ionization energy for UN (IE = 50 802 +/- 5 cm -1 ). Spectra for UN+ yielded ro-vibrational constants and established that the ground state has the electronic angular momentum projection omega = 4. Ab initio calculations were carried out using the spin-orbit state interacting approach with the complete active space second-order perturbation theory method. A series of correlation consistent basis sets were used in conjunction with small-core relativistic pseudopotentials on U to extrapolate to the complete basis set limits. The results for UN correctly obtained an omega = 3.5 ground state and demonstrated a high density of configurationally related excited states with closely similar ro-vibrational constants. Similar results were obtained for UN + , with reduced complexity owing to the smaller number of outer-shell electrons. The calculated IE for UN was in excellent agreement with the measured value. Improved values for the dissociation energies of UN and UN + , as well as their heats of formation, were obtained using the Feller-Peterson-Dixon composite thermochemistry method, including corrections up through coupled cluster singles, doubles, triples and quadruples. An analysis of the ab initio results from the perspective of the ligand field theory shows that the patterns of electronic states for both UN and UN + can be understood in terms of the underlying energy level structure of the atomic metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

THE SPECTRAL ENERGY DISTRIBUTION OF FERMI BRIGHT BLAZARS

We have conducted a detailed investigation of the broadband spectral properties of the {gamma}-ray selected blazars of the Fermi LAT Bright AGN Sample (LBAS). By combining our accurately estimated Fermi {gamma}-ray spectra with Swift, radio, infra-red, optical, and other hard X-ray/{gamma}-ray data, collected within 3 months of the LBAS data taking period, we were able to assemble high-quality and quasi-simultaneous spectral energy distributions (SED) for 48 LBAS blazars. The SED of these {gamma}-ray sources is similar to that of blazars discovered at other wavelengths, clearly showing, in the usual log {nu}-log {nu} F {sub {nu}} representation, the typical broadband spectral signatures normally attributed to a combination of low-energy synchrotron radiation followed by inverse Compton emission of one or more components. We have used these SED to characterize the peak intensity of both the low- and the high-energy components. The results have been used to derive empirical relationships that estimate the position of the two peaks from the broadband colors (i.e., the radio to optical, {alpha}{sub ro}, and optical to X-ray, {alpha}{sub ox}, spectral slopes) and from the {gamma}-ray spectral index. Our data show that the synchrotron peak frequency ({nu} {sup S} {sub peak}) is positioned between 10{sup 12.5} and 10{sup 14.5} Hz in broad-lined flat spectrum radio quasars (FSRQs) and between 10{sup 13} and 10{sup 17} Hz in featureless BL Lacertae objects. We find that the {gamma}-ray spectral slope is strongly correlated with the synchrotron peak energy and with the X-ray spectral index, as expected at first order in synchrotron-inverse Compton scenarios. However, simple homogeneous, one-zone, synchrotron self-Compton (SSC) models cannot explain most of our SED, especially in the case of FSRQs and low energy peaked (LBL) BL Lacs. More complex models involving external Compton radiation or multiple SSC components are required to reproduce the overall SED and the observed spectral variability. While more than 50% of known radio bright high energy peaked (HBL) BL Lacs are detected in the LBAS sample, only less than 13% of known bright FSRQs and LBL BL Lacs are included. This suggests that the latter sources, as a class, may be much fainter {gamma}-ray emitters than LBAS blazars, and could in fact radiate close to the expectations of simple SSC models. We categorized all our sources according to a new physical classification scheme based on the generally accepted paradigm for Active Galactic Nuclei and on the results of this SED study. Since the LAT detector is more sensitive to flat spectrum {gamma}-ray sources, the correlation between {nu} {sup S} {sub peak} and {gamma}-ray spectral index strongly favors the detection of high energy peaked blazars, thus explaining the Fermi overabundance of this type of sources compared to radio and EGRET samples. This selection effect is similar to that experienced in the soft X-ray band where HBL BL Lacs are the dominant type of blazars.

79 ASTRONOMY AND ASTROPHYSICS↗

SPITZER SPECTRAL LINE MAPPING OF PROTOSTELLAR OUTFLOWS. II. H{sub 2} EMISSION IN L1157

We present an analysis of Spitzer-IRS spectroscopic maps of the L1157 protostellar outflow in the H{sub 2} pure-rotational lines from S(0) to S(7). The aim of this work is to derive the physical conditions pertaining to the warm molecular gas and study their variations within the flow. The mid-IR H{sub 2} emission follows the morphology of the precessing flow, with peaks correlated with individual CO clumps and H{sub 2} 2.12 {mu}m ro-vibrational emission. More diffuse emission delineating the CO cavities is detected only in the low-laying transitions, with J{sub lower{<=}} 2. The H{sub 2} line images have been used to construct two-dimensional maps of N(H{sub 2}), H{sub 2} ortho-to-para ratio (OPR), and temperature spectral index {beta}, in the assumption of a gas temperature stratification where the H{sub 2} column density varies as T {sup -}{beta}. Variations of these parameters are observed along the flow. In particular, the OPR ranges from {approx}0.6 to 2.8, highlighting the presence of regions subject to recent shocks where the OPR has not had time yet to reach the equilibrium value. Near-IR spectroscopic data on ro-vibrational H{sub 2} emission have been combined with the mid-IR data and used to derive additional shock parameters in the brightest blueshifted and redshifted emission knots. A high abundance of atomic hydrogen (H/H{sub 2} {approx} 0.1-0.3) is implied by the observed H{sub 2} column densities, assuming n(H{sub 2}) values as derived by independent SiO observations. The presence of a high fraction of atomic hydrogen indicates that a partially dissociative shock component should be considered for the H{sub 2} excitation in these localized regions. However, planar shock models, either of C- or J-type, are not able to consistently reproduce all the physical parameters derived from our analysis of the H{sub 2} emission. Globally, H{sub 2} emission contributes to about 50% of the total shock radiated energy in the L1157 outflow. We find that the momentum flux through the shocks derived from the radiated luminosity is comparable to the thrust of the associated molecular outflow, supporting the scenario where the latter is driven by the shock working surface.

79 ASTRONOMY AND ASTROPHYSICS↗

THE STELLAR-ACTIVITY-ROTATION RELATIONSHIP AND THE EVOLUTION OF STELLAR DYNAMOS

We present a sample of 824 solar and late-type stars with X-ray luminosities and rotation periods. This is used to study the relationship between rotation and stellar activity and derive a new estimate of the convective turnover time. From an unbiased subset of this sample the power-law slope of the unsaturated regime, L{sub X} /L{sub bol}{proportional_to}Ro{sup {beta}}, is fit as {beta} = -2.70 {+-} 0.13. This is inconsistent with the canonical {beta} = -2 slope to a confidence of 5{sigma}, and argues for an additional term in the dynamo number equation. From a simple scaling analysis this implies {Delta}{Omega}/{Omega}{proportional_to}{Omega}{sup 0.7}, i.e., the differential rotation of solar-type stars gradually declines as they spin down. Supersaturation is observed for the fastest rotators in our sample and its parametric dependencies are explored. Significant correlations are found with both the corotation radius and the excess polar updraft, the latter theory providing a stronger dependence and being supported by other observations. We estimate mass-dependent empirical thresholds for saturation and supersaturation and map out three regimes of coronal emission. Late F-type stars are shown never to pass through the saturated regime, passing straight from supersaturated to unsaturated X-ray emission. The theoretical threshold for coronal stripping is shown to be significantly different from the empirical saturation threshold (Ro < 0.13), suggesting it is not responsible. Instead we suggest that a different dynamo configuration is at work in stars with saturated coronal emission. This is supported by a correlation between the empirical saturation threshold and the time when stars transition between convective and interface sequences in rotational spin-down models.

79 ASTRONOMY AND ASTROPHYSICS↗

CIRCUMBINARY GAS ACCRETION ONTO A CENTRAL BINARY: INFRARED MOLECULAR HYDROGEN EMISSION FROM GG Tau A

We present high spatial resolution maps of ro-vibrational molecular hydrogen emission from the environment of the GG Tau A binary component in the GG Tau quadruple system. The H{sub 2} v = 1-0 S(1) emission is spatially resolved and encompasses the inner binary, with emission detected at locations that should be dynamically cleared on several hundred year timescales. Extensions of H{sub 2} gas emission are seen to {approx}100 AU distances from the central stars. The v = 2-1 S(1) emission at 2.24 {mu}m is also detected at {approx}30 AU from the central stars, with a line ratio of 0.05 {+-} 0.01 with respect to the v = 1-0 S(1) emission. Assuming gas in LTE, this ratio corresponds to an emission environment at {approx}1700 K. We estimate that this temperature is too high for quiescent gas heated by X-ray or UV emission from the central stars. Surprisingly, we find that the brightest region of H{sub 2} emission arises from a spatial location that is exactly coincident with a recently revealed dust 'streamer' which seems to be transferring material from the outer circumbinary ring around GG Tau A into the inner region. As a result, we identify a new excitation mechanism for ro-vibrational H{sub 2} stimulation in the environment of young stars. The H{sub 2} in the GG Tau A system appears to be stimulated by mass accretion infall as material in the circumbinary ring accretes onto the system to replenish the inner circumstellar disks. We postulate that H{sub 2} stimulated by accretion infall could be present in other systems, particularly binaries and 'transition disk' systems which have dust-cleared gaps in their circumstellar environments.

79 ASTRONOMY AND ASTROPHYSICS↗

A COMPLETE SPECTROSCOPIC CHARACTERIZATION OF SO AND ITS ISOTOPOLOGUES UP TO THE TERAHERTZ DOMAIN

In order to obtain accurate terahertz center frequencies for SO and its isotopologues, we have studied the absorption spectrum of SO, {sup 34}SO, and {sup 33}SO up to 2.5 THz using continuous-wave terahertz photomixing based on a frequency comb providing an accuracy down to 10 kHz. Sulfur monoxide was produced in a radio frequency discharge of air in a cell containing pure sulfur. Together with the strong absorption signal of the main isotopologue, transitions of {sup 34}SO ({sup 34}S: 4.21%) and {sup 33}SO ({sup 33}S: 0.75%) were observed in natural abundance. The newly observed transitions constitute an extension of the observed rotational quantum numbers of the molecule toward higher N values, allowing an improvement of the molecular parameters for the three species. An isotopically invariant fit has been performed based on pure rotational and ro-vibrational transitions of all SO isotopologues, enabling their accurate line position prediction at higher frequencies. Thanks to this new set of parameters, it is now possible to predict with very high accuracy the frequencies of the ro-vibrational lines. This should enable the research of SO in the mid-IR using ground-based IR telescopes, space-based telescope archives (Infrared Space Observatory, Spitzer), and future space missions such as the James Webb Space Telescope. This set of parameters is particularly well adapted for the detection of SO lines in O-rich evolved stars or in molecular clouds in absorption against bright IR sources.

79 ASTRONOMY AND ASTROPHYSICS↗