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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Uncertainty Propagation from Flux to α and from Time to α in Reaction History

This report documents measurement uncertainty propagation from flux to α and from time to α in gamma reaction history. Analytical formulas are derived, and on the basis of them, their discrete versions are provided to serve for current reaction history software verification, and for development of the future versions of the software. The discrete version is provided for the general case: sparse data with varying time intervals between the data points.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1997

Kinetics of the Br2-CH3CHO Photochemical Chain Reaction

Time-resolved resonance fluorescence spectroscopy was employed in conjunction with laser flash photolysis of Br2 to study the kinetics of the two elementary steps in the photochemical chain reaction nBr2 + nCH3CHO + hv yields nCH3CBrO + nHBr. In the temperature range 255-400 K, the rate coefficient for the reaction Br((sup 2)P(sub 3/2)) + CH3CHO yields CH3CO + HBr is given by the Arrhenius expression k(sub 6)(T) = (1.51 +/- 0.20) x 10(exp -11) exp(-(364 +/- 41)/T)cu cm/(molecule.s). At 298 K, the reaction CH3CO + Br2 yields CH3CBrO + Br proceeds at a near gas kinetic rate, k(sub 7)(298 K) = (1.08 +/- 0.38) x 10(exp -10)cu cm/(molecule.s).

Nicovich, J. M.↗
DOE OSTI2016

The dependence of Ammonium-Nitrate Fuel-Oil (ANFO) detonation on confinement

As detonation is a coupled fluid-chemical process, flow divergence inside the detonation reaction zone can strongly influence detonation velocity and energy release. Such divergence is responsible for the diameter-effect and failure-diameter phenomena in condensed-phase explosives and particularly dominant in detonation of nonideal explosives such as Ammonium Nitrate and Fuel Oil (ANFO). In this study, the effect of reaction zone flow divergence on ANFO detonation was explored through variation of the inert confinement and explosive diameter in the rate-stick geometry with cylinder expansion experiments. New tests are discussed and compared to prior experiments. Presented results include the detonation velocity as a function of diameter and confinement, reaction zone times, detonation product isentropes and energies, as well as sonic surface pressures and velocities. Product energy densities and isentropes were found to increase with detonation velocity, indicating more complete chemical reaction with increased detonation velocity. In addition, detonation reaction zone times were found to scale with the acoustic transit time of the confiner wall and used to show that the ANFO diameter effect scaled with the reaction zone time for a particle along the flow centerline, regardless of the confinement. Such a result indicates that the ANFO reaction mechanisms are sufficiently slow that the centerline fluid expansion timescale is a limiting factor controlling detonation velocity and energy release.

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

TOF MS Investigation of Nickel Oxide CVD

NiO layers were deposited by metal-organic chemical vapor deposition using bis-(ethylcyclopentadienyl) nickel (EtCp){sub 2}Ni and oxygen or ozone. As a continuation of kinetic study of NiO MOCVD the gas-phase, transformations of (EtCp){sub 2}Ni were studied in the temperature range of 380–830 K. Time of reactions corresponding to the residence time of the gas stream in hot zone of the reactor was about 0.1 s under conditions studied. The interaction of (EtCp){sub 2}Ni with oxygen started at 450 K and its conversion rate reached the maximum at 700 K. The interaction of (EtCp){sub 2}Ni with ozone started at 400 K and its conversion rate reached the maximum at 600 K. Transformations of the gas phase with the temperature in the reaction zone were studied, the model reaction schemes illustrating (EtCp){sub 2}Ni transformations in the reaction systems containing oxygen and ozone have developed. In the reaction system (EtCp){sub 2}Ni–O{sub 2}–Ar the main gas-phase products at 380–500 K were CO, CO{sub 2}, HCO, C{sub 2}H{sub 5}OH, CpCOOH, and CpO. Formation of the C{sub 2}H{sub 2}O, C{sub 3}H{sub 4}O, and C{sub 5}H{sub 8}O was found at 630–830 K. The same gas-phase species, (C{sub 4}H{sub 3}O){sub 2}Ni and dialdehydes was formed in the reaction system (EtCp){sub 2}Ni–O{sub 3}–O{sub 2}–Ar. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH{sub 3} → O + CH{sub 4} reaction

A time-dependent, quantum reaction dynamics calculation with seven degrees of freedom was carried out to study the energy efficiency in surmounting the approximate center energy barrier of OH + CH{sub 3}. The calculation shows the OH vibration excitations greatly enhance the reactivity, whereas the vibrational excitations of CH{sub 3} and the rotational excitations hinder the reactivity. On the basis of equal amount of total energy, although this reaction has a slight early barrier, it is the OH vibrational energy that is the dominate force in promoting the reactivity, not the translational energy. The studies on both the forward O + CH{sub 4} and reverse OH + CH{sub 3} reactions demonstrate, for these central barrier reactions, a small change of the barrier location can significantly change the energy efficacy roles on the reactivity. The calculated rate constants agree with the experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

First measurement in the Gamow window of a reaction for the γ-process in inverse kinematics: 76 Se(α,γ) 80 Kr

The p-nuclei are the few stable nuclei heavier than iron on the neutron-deficient side of the valley of stability that cannot be produced through astrophysical neutron-capture reactions. The limited experimental data on reactions through which the p-nuclei might be produced leaves the origin of their production largely unknown. This work presents the first cross section measurements of the 76 Se(α,γ) 80 Kr reaction. The rate of the time reversed reaction, 80 Kr(γ,α) 76 Se, is one of the most uncertain of possible reactions which can occur at the 80 Kr branching point on the ,-process photo-disintegration pathway. The reaction flow through 80 Kr will directly affect the final abundance of the p nuclide 78 Kr. Experimental cross sections at two astrophysically relevant energies are reported and compared to cross sections calculated using Hauser-Feshbach codes TALYS, NON-SMOKER, and SMARAGD. The success of these first (α,γ) cross section measurements performed in inverse kinematics in the energy region of the γ-process opens the door for future studies of reactions on radioactive γ-process nuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1981

Modeling of photodegradation in solar cell modules of substrate and superstrate design made with ethylene-vinyl acetate as pottant material

The rates of hydrogen abstraction by peroxy radicals were proven to be too slow for significant oxidation of the alkane substrate to be important. The numerical procedure, independent of our particular data base was verified by reproducing concentration time profiles for a model reaction set describing the cesium flare system in the upper atmosphere. Simulation was identical to that given in the literature. Experimental verification of the data base is to be attempted by weatherometry studies in the coming year. Work on the new diagnostic techniques was completed. The adapted automated viscometer was demonstrated to be an efficient and reliable tool for routine measurements of viscosity (molecular weight) changes in solid samples after batch solutions have been made up. The laser photolysis GC method for monitoring extremely low levels of oxidation in polymers proved to be impractical because the yields of carbon monoxide were too low for quantification. Much progress was made with the computer model. The reaction matrix was completely revised, resulting in a new scheme of 31 reactions and time, lifetimes in excess of ten years. The results to date lead us to some tentative observations.

Somersall, A. C.↗
NASA NTRS2010

LES/RANS Simulation of a Supersonic Reacting Wall Jet

This work presents results from large-eddy / Reynolds-averaged Navier-Stokes (LES/RANS) simulations of the well-known Burrows-Kurkov supersonic reacting wall-jet experiment. Generally good agreement with experimental mole fraction, stagnation temperature, and Pitot pressure profiles is obtained for non-reactive mixing of the hydrogen jet with a non-vitiated air stream. A lifted flame, stabilized between 10 and 22 cm downstream of the hydrogen jet, is formed for hydrogen injected into a vitiated air stream. Flame stabilization occurs closer to the hydrogen injection location when a three-dimensional combustor geometry (with boundary layer development resolved on all walls) is considered. Volumetric expansion of the reactive shear layer is accompanied by the formation of large eddies which interact strongly with the reaction zone. Time averaged predictions of the reaction zone structure show an under-prediction of the peak water concentration and stagnation temperature, relative to experimental data and to results from a Reynolds-averaged Navier-Stokes calculation. If the experimental data can be considered as being accurate, this result indicates that the present LES/RANS method does not correctly capture the cascade of turbulence scales that should be resolvable on the present mesh. Instead, energy is concentrated in the very largest scales, which provide an over-mixing effect that excessively cools and strains the flame. Predictions improve with the use of a low-dissipation version of the baseline piecewise parabolic advection scheme, which captures the formation of smaller-scale structures superimposed on larger structures of the order of the shear-layer width.

Edwards, Jack R.↗
DOE OSTI2018

Application of T-Invariance Conditions in Selecting Mechanisms of Nuclear Reactions, Decays, and Fission

T-invariance conditions for the differential cross sections of multiparticle multistep nuclear reactions are found with allowance for spin orientations of particles in the initial channels of such reactions. It is shown that the asymmetry coefficients for different T-parities in the differential cross sections for original and time-reversed reactions are expressed in terms of unified scalar (pseudoscalar) functions that depend of the 3-momenta and spins of particles involved in the initial and final channels of the reactions under analysis. It is also shown that knowledge of the aforementioned functions for the asymmetries under analysis in the original reaction makes it possible to reconstruct the respective functions for the analogous asymmetries in the time-reversed reaction without studying it experimentally. By considering the example of T-even and T-odd asymmetries in reactions where oriented nuclei undergo binary and ternary fission induced by cold polarized neutrons, it is demonstrated that the T-invariance conditions in question can be used to select mechanisms behind the appearance of the above asymmetries—in particular, mechanisms associated with the presence of T-noninvariant interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

The mineralogic evolution of the Martian surface through time: Implications from chemical reaction path modeling studies

Chemical reaction path calculations were used to model the minerals that might have formed at or near the Martian surface as a result of volcano or meteorite impact driven hydrothermal systems; weathering at the Martian surface during an early warm, wet climate; and near-zero or sub-zero C brine-regolith reactions in the current cold climate. Although the chemical reaction path calculations carried out do not define the exact mineralogical evolution of the Martian surface over time, they do place valuable geochemical constraints on the types of minerals that formed from an aqueous phase under various surficial and geochemically complex conditions.

Plumlee, G. S.↗
DOE OSTI2017

Relationship between T-invariance and formation mechanisms for T-odd and T-even asymmetries in the angular distributions of fission fragments of oriented nuclei

The T-invariance condition was analyzed for the amplitude T{sub b,a} of multiparticle multistep elastic or inelastic a → b nuclear reactions. This condition leads to the equality of the amplitude T{sub b,a} to the amplitude T̃{sub ā,b̄} of b̄→ā time-reversed reaction, for which the reaction operator T̃ coincides with the inverse-reaction (b → a) operator. It is shown that, in the case where the original, inverse, and time-reversed reactions are governed by a common T-invariant mechanism, the coefficients D of asymmetries appearing in the differential cross sections for these reactions can be represented in the form of a unified scalar (pseudoscalar) function of arguments equal to the momentum and spin vectors of particles of the initial and final channels of the reactions under analysis. It is also shown that the use of the T-invariance condition for the coefficients D of asymmetries in the differential cross section for the original nuclear reaction that are different in P- and T-parity makes it possible to separate mechanisms leading to nonzero coefficients D for a number of the asymmetries under analysis from the remaining mechanisms leading to zero coefficients D of these asymmetries. It is proven that there exist such asymmetries in the differential cross section for the original reaction whose coefficients vanish for all possible T-invariant mechanisms of their appearance, so that, upon proving experimentally the appearance of nonzero coefficients of these asymmetries in the differential cross section for the original reaction, this fact can be used to assess features of T-noninvariant interactions in nuclear systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Direct picosecond time resolution of unimolecular reactions initiated by local mode excitation

Attention is given to the first results of direct, picosec measurements of the Delta-nu(OH) 5 local mode transition of H2O2. These time-resolved studies yield a direct measure of the unimolecular dissociation rate, and furnish a lower limit for the rate of energy redistribution from the OH stretch to the O-O reaction coordinate. The data thus determined may be used to ascertain the domain of validity for statistical unimolecular reaction rate theories.

Scherer, N. F.↗
DOE OSTI2015

Use of Nanostructure-Initiator Mass Spectrometry to Deduce Selectivity of Reaction in Glycoside Hydrolases

Chemically synthesized nanostructure-initiator mass spectrometry (NIMS) probes derivatized with tetrasaccharides were used to study the reactivity of representative Clostridium thermocellum β-glucosidase, endoglucanases, and cellobiohydrolase. Diagnostic patterns for reactions of these different classes of enzymes were observed. Results show sequential removal of glucose by the β-glucosidase and a progressive increase in specificity of reaction from endoglucanases to cellobiohydrolase. Time-dependent reactions of these polysaccharide-selective enzymes were modeled by numerical integration, which provides a quantitative basis to make functional distinctions among a continuum of naturally evolved catalytic properties. Consequently, our method, which combines automated protein translation with high-sensitivity and time-dependent detection of multiple products, provides a new approach to annotate glycoside hydrolase phylogenetic trees with functional measurements.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

Some observations on uranium carbide alloy/tungsten compatibility

Chemical compatibility between both pure and thoriated tungsten and uranium carbide alloys was studied at 1800 C for up to 3300 hours. Alloying with zirconium carbide appeared to widen the homogeneity range of uranium carbide, making additional carbon available for reaction with the tungsten. Reaction layers were formed both by vapor phase reaction and by physical contact, producing either or both UWC2 and W2C, dependent upon the phases present in the starting fuel alloy. Formation of UWC2 results in slow growth of the reaction layer with time, while W2C reaction layers grow rapidly, allowing equilibrium to be reached in less than 2500 hours at 1800 C. The presence of a thermal gradient had no effect on the reactions observed nor did the presence of thoria in the tungsten clad.

Phillips, W. M.↗