Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “transient detection”

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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Marshall Space Flight Center Faculty Fellowship Program

The Faculty Fellowship program was revived in the summer of 2015 at NASA Marshall Space Flight Center, following a period of diminished faculty research activity here since 2006 when budget cuts in the Headquarters' Education Office required realignment. Several senior Marshall managers recognized the need to involve the Nation's academic research talent in NASA's missions and projects to the benefit of both entities. These managers invested their funds required to establish the renewed Faculty Fellowship program in 2015, a 10-week residential research involvement of 16 faculty in the laboratories and offices at Marshall. These faculty engineers and scientists worked with NASA collaborators on NASA projects, bringing new perspectives and solutions to bear. This Technical Memorandum is a compilation of the research reports of the 2015 Marshall Faculty Fellowship program, along with the Program Announcement (appendix A) and the Program Description (appendix B). The research touched on seven areas-propulsion, materials, instrumentation, fluid dynamics, human factors, control systems, and astrophysics. The propulsion studies included green propellants, gas bubble dynamics, and simulations of fluid and thermal transients. The materials investigations involved sandwich structures in composites, plug and friction stir welding, and additive manufacturing, including both strength characterization and thermosets curing in space. The instrumentation projects involved spectral interfero- metry, emissivity, and strain sensing in structures. The fluid dynamics project studied the water hammer effect. The human factors project investigated the requirements for close proximity operations in confined spaces. Another team proposed a controls system for small launch vehicles, while in astrophysics, one faculty researcher estimated the practicality of weather modification by blocking the Sun's insolation, and another found evidence in satellite data of the detection of a warm-hot intergalactic medium filament. Our goal is to continue the Faculty Fellowship effort with Center funds in succeeding summers.

Six, N. F.↗
DOE OSTI2021

Emission spectroscopy with coded apertures for enhanced dimensionality

A coded aperture is used to demonstrate emission spectroscopy from multiple one-dimensional measurement locations simultaneously with a single camera. The coded aperture mask has several columns of periodic apertures, each with a unique spatial frequency. Light transmitted through all mask columns is detected through an imaging spectrometer. Dispersed light from the various mask columns overlaps on the spectrometer camera but is separated using Fourier-domain filtering using the known spatial frequencies of the mask. As the coded aperture is placed at an image plane, each Fourier-filtered spectrogram comes from a unique one-dimensional measurement location. This technique represents a significant increase in the amount of spatially and spectrally resolved emission data available using a single emission spectrometer and camera at the expense of some spatial resolution due to the Fourier filtering. This instrument is particularly useful for studying transient, non-repeating events. Megahertz-rate emission spectroscopy from five one-dimensional measurement locations is demonstrated with explosive fireballs using a single camera. Optical design parameters and instrument performance characteristics are discussed.

42 ENGINEERING↗
DOE OSTI2024

Characterizing gravitational wave detector networks: from A # to cosmic explorer

Gravitational-wave observations by the laser interferometer gravitational-wave observatory (LIGO) and Virgo have provided us a new tool to explore the Universe on all scales from nuclear physics to the cosmos and have the massive potential to further impact fundamental physics, astrophysics, and cosmology for decades to come. In this paper we have studied the science capabilities of a network of LIGO detectors when they reach their best possible sensitivity, called A # , given the infrastructure in which they exist and a new generation of observatories that are factor of 10 to 100 times more sensitive (depending on the frequency), in particular a pair of L-shaped cosmic explorer (CE) observatories (one 40 km and one 20 km arm length) in the US and the triangular Einstein telescope with 10 km arms in Europe. We use a set of science metrics derived from the top priorities of several funding agencies to characterize the science capabilities of different networks. The presence of one or two A # observatories in a network containing two or one next generation observatories, respectively, will provide good localization capabilities for facilitating multimessenger astronomy (MMA) and precision measurement of the Hubble parameter. Two CE observatories are indispensable for achieving precise localization of binary neutron star events, facilitating detection of electromagnetic counterparts and transforming MMA. Their combined operation is even more important in the detection and localization of high-redshift sources, such as binary neutron stars, beyond the star-formation peak, and primordial black hole mergers, which may occur roughly 100 million years after the Big Bang. The addition of the Einstein Telescope to a network of two CE observatories is critical for accomplishing all the identified science metrics including the nuclear equation of state, cosmological parameters, the growth of black holes through cosmic history, but also make new discoveries such as the presence of dark matter within or around neutron stars and black holes, continuous gravitational waves from rotating neutron stars, transient signals from supernovae, and the production of stellar-mass black holes in the early Universe. For most metrics the triple network of next generation terrestrial observatories are a factor 100 better than what can be accomplished by a network of three A # observatories.

Einstein telescope↗
DOE OSTI2023

Fast estimation of the look-elsewhere effect using Gaussian random fields

Abstract We discuss the use of Gaussian random fields to estimate the look-elsewhere effect correction. We show that Gaussian random fields can be used to model the null-hypothesis significance maps from a large set of statistical problems commonly encountered in physics, such as template matching and likelihood ratio tests. Some specific examples are searches for dark matter using pixel arrays, searches for astronomical transients, and searches for fast-radio bursts. Gaussian random fields can be sampled efficiently in the frequency domain, and the excursion probability can be fitted with these samples to extend any estimation of the look-elsewhere effect to lower p values. In addition, in cases where the Gaussian random field is stationary and the parameter space is Euclidean, the look-elsewhere effect correction can be computed analytically. We demonstrate these methods using two example template matching problems. Finally, we apply these methods to estimate the trial factor of a $$4^3$$ 4 3 accelerometer array for the detection of dark matter tracks in the Windchime project. When a global significance of $$3\sigma $$ 3 σ is required, the estimated trial factor for such an accelerometer array is $$10^{14}$$ 10 14 for a one-second search, and $$10^{22}$$ 10 22 for a 1-year search.

Qin, Juehang (ORCID:0000000182288949)↗
DOE OSTI2021

Dynamics of Product Branching from Radical Intermediates in Elementary Combustion Reactions (Final Technical Report)

While the total rate constant for many elementary reactions is well-characterized, understanding the product branching in complex reactions presents a formidable challenge. To gain an incisive probe of such reactions, our experiments investigate the dynamics of the product channels that arise from transient radical intermediates along the bimolecular reaction coordinates. Our recent published work uses the methodology developed in my group in the last fifteen years, using both imaging and scattering apparatuses. The experiments generate a particular isomeric form of an unstable radical intermediate along a bimolecular reaction coordinate and study the branching between the ensuing product channels of the energized radical as a function of its internal rotational and vibrational energy under collision-less conditions. The experiments use a combination of: 1) measurement of product velocity and angular distributions in a crossed laser-molecular beam apparatus, with electron bombardment detection in my lab in Chicago or 2) with tunable vacuum ultraviolet photoionization detection at Taiwan's National Synchrotron Radiation Research Center (NSRRC), and 3) velocity map imaging using state-selective REMPI and single photon VUV ionization of radical intermediates and reaction products. We also employ tunable VUV photoionization detection in our imaging apparatus, using difference frequency four-wave mixing to produce photoionization light tunable from 8 to 10.8 eV. This year of support funded our work to photolytically generate the radical intermediate important in the OH + propene reaction when OH adds to an end carbon. Our other major result this past year was on the photoionization detection of vinoxy radicals. Our experiments at the NSRRC definitively show that vinoxy dissociatively ionizes to both CH 3 + and HCO + , and establishes the absolute partial photoionization cross section of vinoxy to CH 3 + at 10.5 and 11.44 eV. This should allow experimentalists detecting vinoxy radicals produced in bimolecular reactions such as OH + propene to get good branching fractions to that product channel. Finally we initiated studies of the photodissociation of 1-bromo-2-chloroethane and 1,1-bromochloroethane at 193 nm at the NSRRC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Evidence linking coronal mass ejections with interplanetary magnetic clouds

Using proxy data for the occurrence of those mass ejections from the solar corona which are directed earthward, we investigate the association between the post-1970 interplanetary magnetic clouds of Klein and Burlaga and coronal mass ejections. The evidence linking magnetic clouds following shocks with coronal mass ejections is striking; six of nine clouds observed at Earth were preceded an appropriate time earlier by meter-wave type II radio bursts indicative of coronal shock waves and coronal mass ejections occurring near central meridian. During the selected periods when no clouds were detected near Earth, the only type II bursts reported were associated with solar activity near the limbs. Where the proxy solar data to be sought are not so clearly suggested, that is, for clouds preceding interaction regions and clouds within cold magnetic enhancements, the evidence linking the clouds and coronal mass ejections is not as clear; proxy data usually suggest many candidate mass-ejection events for each cloud. Overall, the data are consistent with and support the hypothesis suggested by Klein and Burlaga that magnetic clouds observed with spacecraft at 1 AU are manifestations of solar coronal mass ejection transients.

Wilson, R. M.↗
NASA NTRS1994

Duration versus brightness of gamma-ray bursts: Comparisons between SIGNE and BATSE

We analyze duration and brightness distributions of both the SIGNE Venera 13 and 14 and Burst and Transient Source Experiment (BATSE) gamma-ray burst databases. Choosing T(sub 50) as a measure of the burst duration and using both 64 and 1024 ms peak count rates, we search for correlations between duration, peak brightness, and the ratio V identically equals C(sub 64)/C(sub 1024), proposed as a measure of variability by Lamb, Graziani, & Smith. The duration histogram for SIGNE shows a long-duration peak that is consistent with BATSE, but does not exhibit the short population, instead appearing flat below 0.6 s; the difference is presumably caused by the failure of SIGNE to detect the short, faint bursts that were observed by BATSE. Estimating the instantaneous brightness by C(sub 64), we find that SIGNE confirms the BATSE result that the long and short bursts have similar maximum instantaneous brightnesses. Scatterplots between duration, brightness, and V are consistent for both databases; we show that SIGNE confirms the BATSE observation that there is a lack of bursts that are both bright over 1024 ms and contain a short, bright spike.

Kargatis, V. E.↗
NASA NTRSDate not supplied

Transient Science with LEAP

The LargE Area burst Polarimeter (LEAP) will investigate the nature of gamma-ray burst jets by making via the first high-fidelity polarization and spectroscopy measurements of the prompt gamma-ray emission from a large sample of gamma-ray bursts (GRBs). LEAP is a proposed International Space Station (ISS) payload with a three-year mission designed to answer the following science questions. Are the jet magnetic fields randomly oriented or are their directions ordered? Are the jets dominated by matter or magnetic fields? Is the energy dissipated within the jet by internal shocks or by magnetic reconnection? Is the non-thermal emission mechanism synchrotron radiation, and what portion of the signal is of thermal photospheric origin? LEAP's baseline mission requires observation of at least 65 GRBs with a sensitivity defined by a minimum detectable polarization (MDP) of 30%. The current LEAP design is expected to trigger on approximately 400 GRBs, with about 86 of those having an MDP <30%. LEAP will enable rapid community follow-up to better understand GRBs and their environments. The LEAP design enables a broad range of secondary science while achieving its baseline mission. During overlap between LIGO's A+ configuration, approximately 3 joint GW/GRB detections per year are expected with LEAP. LEAP will also be sensitive to magnetar bursts, which have recently been associated with Fast Radio Bursts and will potentially measure polarization for bright individual bursts or stacked collections of bursts. LEAP will extend pulse flux and spin frequency histories for accreting pulsars with a sensitivity similar to Fermi GBM, and will potentially measure polarization for their brightest outbursts. The LEAP mission is scheduled during the declining phase of Solar Cycle 25, during which many intense flares are likely to occur; LEAP will make the most sensitive measurements to date of solar flare polarization. LEAP will open a new window into the nature of the most energetic phenomena in the universe with gamma-ray polarization.

N/A↗
DOE OSTI2022

Constraining Type Ia supernova explosions and early flux excesses with the Zwicky Transient Factory

In the new era of time-domain surveys, Type Ia supernovae are being caught sooner after explosion, which has exposed significant variation in their early light curves. Two driving factors for early-time evolution are the distribution of 56 Ni in the ejecta and the presence of flux excesses of various causes. We perform an analysis of the largest young SN Ia sample to date. We compare 115 SN Ia light curves from the Zwicky Transient Facility to the turtls model grid containing light curves of Chandrasekhar mass explosions with a range of 56 Ni masses, 56 Ni distributions, and explosion energies. We find that the majority of our observed light curves are well reproduced by Chandrasekhar mass explosion models with a preference for highly extended 56 Ni distributions. We identify six SNe Ia with an early-time flux excess in our gr-band data (four ‘blue’ and two ‘red’ flux excesses). We find an intrinsic rate of 18 ± 11 percent of early flux excesses in SNe Ia at z < 0.07, based on three detected flux excesses out of 30 (10 percent) observed SNe Ia with a simulated efficiency of 57 percent. This is comparable to rates of flux excesses in the literature but also accounts for detection efficiencies. Two of these events are mostly consistent with circumstellar material interaction, while the other four have longer lifetimes in agreement with companion interaction and 56 Ni-clump models. We find a higher frequency of flux excesses in 91T/99aa-like events (44 ± 13 percent).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1997

Broadband High-Energy Observations of the Superluminal Jet Source GRO J1655-40 During an Outburst

The X-ray/radio transient superluminal jet source GRO J1655-40 was recently suggested to contain a black hole from optical observations. Because it is a relatively close-by system (d approximately 3.2 kpc), it can likely provide us with rich information about the physics operating in both Galactic and extragalactic jet sources. We present the first simultaneous broadband high-energy observations of GRO J1655-40 during the 1995 July-August outburst by three instruments: ASCA, WATCH/Granat, and BATSE/CGRO, in the energy band from 1 keV to 2 MeV. Our observations strengthen the interpretation that GRO J1655-40 contains a black hole. We detected a two-component energy spectrum, commonly seen from other Galactic black hole binaries, but never detected from a neutron star system. Combining our results with the mass limits derived from optical radial velocity and orbital period measurements, we further constrain the mass of the central object to be between 3.3 and 5.8 solar mass, above the well-established mass upper limit of 3.2 solar mass for a neutron star (the optical mass function for GRO J1655-40 is 3.16 + 0.2 solar mass). This system is therefore the first Galactic superluminal jet source for which there is strong evidence that the system contains a stellar mass black hole. The inclination angle of the binary system is constrained to be between 76 deg and 87 deg, consistent with estimates obtained from optical light curves and radio jet kinematics.

Zhang, S. N.↗
NASA NTRS2002

Discovery of a Second Millesecond Accreting Pulsar: XTE J1751-305

We report the discovery by the RXTE PCA of a second transient accreting millisecond pulsar, XTE J1751-305, during regular monitoring observations of the galactic bulge region. The pulsar has a spin frequency of 435 Hz, making it one of the fastest pulsars. The pulsations contain the signature of orbital Doppler modulation, which implies an orbital period of 42 minutes, the shortest orbital period of any known radio or X-ray millisecond pulsar. The mass function, f(sub x) = (1.278 +/- 0.003) x 10 (exp -6) solar mass, yields a minimum mass for the companion of between 0.013 and 0.0017 solar mass depending on the mass of the neutron star. No eclipses were detected. A previous X-ray outburst in June, 1998, was discovered in archival All-Sky Monitor data. Assuming mass transfer in this binary system is driven by gravitational radiation, we constrain the orbital inclination to be in the range 30 deg-85 deg and the companion mass to be 0.013-0.035 solar mass. The companion is most likely a heated helium dwarf. We also present results from the Chandra HRC-S observations which provide the best known position of XTE J1751-305.

Markwardt, C. B.↗
NASA NTRS2011

Sky Event Reporting Metadata (VOEvent) Version 2.0

VOEvent [20] defines the content and meaning of a standard information packet for representing, transmitting, publishing and archiving information about a transient celestial event, with the implication that timely follow-up is of interest. The objective is to motivate the observation of targets-of-opportunity, to drive robotic telescopes, to trigger archive searches, and to alert the community. VOEvent is focused on the reporting of photon events, but events mediated by disparate phenomena such as neutrinos, gravitational waves, and solar or atmospheric particle bursts may also be reported. Structured data is used, rather than natural language, so that automated systems can effectively interpret VOEvent packets. Each packet may contain zero or more of the "who, what, where, when & how" of a detected event, but in addition, may contain a hypothesis (a "why") regarding the nature of the underlying physical cause of the event.

Seaman, Rob↗
DOE OSTI2022

Post maximum light and late time optical imaging polarimetry of type I superluminous supernova 2020znr

ABSTRACT Optical imaging polarimetry was conducted on the hydrogen poor superluminous supernova 2020znr during three phases after maximum light (≈ +34 d, +288 d, and +289 d). After instrumental and interstellar polarization correction, all measurements are consistent with null-polarization detection. Modelling the light curve with a magnetar spin-down model shows that SN2020znr has similar magnetar and ejecta parameters to other SLSNe. A comparison of the best-fitting values discussed in the literature on SN 2017egm and SN 2015bn, two hydrogen poor SLSNe showing an increase of polarization after maximum light, suggests that SN 2020znr has higher mass ejecta that may prevent access to the geometry of the inner ejecta with optical polarimetry. The combined information provided by spectroscopy and light-curve analysis of type I SLSNe may be an interesting avenue to categorize the polarization properties of this class of transients. This approach would require to expand the sample of SLSNe polarimetry data currently available with early and late time epochs new measurements.

2015bn↗
NASA NTRS1983

Gamma Ray Bursts: a 1983 Overview

Gamma ray burst observations are reviewed with mention of new gamma-ray and optical transient measurements and with discussions of the controversial, contradictory and unresolved issues that have recently emerged: burst spectra appear to fluctuate in time as rapidly as they are measured, implying that any one spectrum may be incorrect; energy spectra can be obligingly fitted to practically any desired shape, implying, in effect, that no objective spectral resolution exists at all; burst fluxes and temporal quantities, including the total event energy, are characterized very differently with differing instruments, implying that even elementary knowledge of their properties is instrumentally subjective; finally, the log N-log S determinations are deficient in the weak bursts, while there is no detection of a source direction anisotropy, implying that Ptolemy was right or that burst source distance estimates are basically guesswork. These issues may remain unsolved until vastly improved instruments are flown.

Cline, T. L.↗
NASA NTRS1991

Problems and solutions for transition detection in cryogenic wind tunnels by infrared imaging

The authors analyzed the problems associated with the detection of boundary-layer transition to turbulence by using the IR imaging techique in cryogenic wind-tunnel testing. It is shown that testing at low temperatures forces this implementation to run against the physical laws of diminishing returns. The most difficult obstacle resulted from the considerable decrease in the overall level of IR radiation and the parallel shift of the bulk of the radiated energy to longer wavelengths, beyond 30 microns at 100 K. Some measures to alleviate the problem are described. The thermal signature of transition can be enhanced by allowing the flow in the wind tunnel to heat incrementally, thus inducing a transient heat transfer to the model. As a result, the model area under the turbulent regime is revealed by its higher heating rate compared to the laminar regime.

Gartenberg, Ehud↗
DOE OSTI2021

Role of deep levels and barrier height lowering in current-flow mechanism in 150 μ m thick epitaxial n-type 4H–SiC Schottky barrier radiation detectors

Schottky barrier detectors (SBDs) require larger surface areas than conventional electronics to increase the detection efficiency although such SBDs manifest large diode ideality factors due to inhomogeneous areal distribution of surface barrier height (SBH). Inhomogeneous SBH distributions lead to various current flow mechanisms in SBDs, which need to be identified to optimize detector performance. In this Letter, we identify the current flow mechanism in large area Schottky barrier diodes for radiation detection fabricated on 150 μm thick n-4H–SiC epitaxial layers. The analysis of temperature-dependent forward current–voltage (I–V–T) characteristics of SBDs revealed two linear regions in current–voltage curves up to 450 K, one corresponding to the current flow through a low barrier patch, while the other corresponds to that of average barrier distribution. Applying a SBH distribution model to the reverse I–V–T characteristics, an activation energy of 0.76 eV for the current flow over the Schottky barrier was calculated. Additionally, the activation energy did not directly correspond to any of the defect levels observed from the deep level transient spectroscopy (DLTS). Above 450 K, a Schottky type barrier lowering suggested a current flow through a low barrier patch of ≈ 0.8 eV. The absence of any SBH lowering below 450 K indicated that the current corresponded to a neutrally charged trap level at ≈ 0.6 eV below the conduction band edge, which was consistent with DLTS measurements revealing the presence of an electron trap level Z1/2 at 0.59 eV below the conduction band edge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1996

BATSE Observations of the Large-Scale Isotropy of Gamma-Ray Bursts

We use dipole and quadrupole statistics to test the large-scale isotropy of the first 1005 gamma-ray bursts observed by the Burst and Transient Source Experiment (BATSE). In addition to the entire sample of 1005 gamma-ray bursts, many subsets are examined. We use a variety of dipole and quadrupole statistics to search for Galactic and other predicted anisotropies and for anisotropies in a coordinate-system independent manner. We find the gamma-ray burst locations to be consistent with isotropy, e.g., for the total sample the observed Galactic dipole moment (cos theta) differs from the value predicted for isotropy by 0.9 sigma and the observed Galactic quadrupole moment (sin(exp 2) b - 1/3) by 0.3 sigma. We estimate for various models the anisotropies that could have been detected. If one-half of the locations were within 86 deg of the Galactic center, or within 28 deg of the Galactic plane, the ensuing dipole or quadrupole moment would have typically been detected at the 99% confidence level. We compare the observations with the dipole and quadrupole moments of various Galactic models. Several Galactic gamma-ray bursts models have moments within 2 sigma of the observations; most of the Galactic models proposed to date are no longer in acceptable agreement with the data. Although a spherical dark matter halo distribution could be consistent with the data, the required core radius is larger than the core radius of the dark matter halo used to explain the Galaxy's rotation curve. Gamma-ray bursts are much more isotropic than any observed Galactic population, strongly favoring but not requiring an origin at cosmological distances.

Briggs, Michael S.↗
DOE OSTI2022

Mechanism for Acetone and Crotonaldehyde Production during Steam Reforming of Ethanol over La 0.7 Sr 0.3 MnO 3–x Perovskite: Evidence for a Shared C4 Aldol Addition Intermediate

Here a mechanistic study was conducted on the catalytic conversion of ethanol over La 0.7 Sr 0.3 MnO 3–x perovskite catalysts in the presence and absence of water. The study sought insights into the path of C–C coupling toward acetone and crotonaldehyde and also into clarifying whether the lack of previous reports of C–C coupling over La 0.7 Sr 0.3 MnO 3–x (100) could be due to a “pressure gap”. Several types of experiments were performed at 400–800 K: flow experiments with a torr range reactant gas flown over La 0.7 Sr 0.3 MnO 3–x powders; ultra-high vacuum experiments with continuous gas exposures to a La 0.7 Sr 0.3 MnO 3–x (100) single-crystal sample; and torr range continuous gas exposures to a La 0.7 Sr 0.3 MnO 3–x (100) single-crystal sample. When ethanol and water were flown over La 0.7 Sr 0.3 MnO 3–x powders at 400–800 K, the products detected were ethene, acetaldehyde, acetone, crotonaldehyde, CO, CO 2 , and H 2 . Acetone was catalytically produced over both the La 0.7 Sr 0.3 MnO 3–x powder and the La 0.7 Sr 0.3 MnO 3–x (100) single-crystal sample at temperatures of 700–800 K when reaction conditions were on the order of 1 Torr of reactant gas and with an excess of water relative to ethanol (1 ethanol/9 water). Isotopic labeling with deuterium was used to gain insights into the C–C coupling reaction mechanism and paths in species with three and four carbons (C 3 and C 4 species). Additionally, steady-state isotopic transient kinetic analysis (SSITKA) experiments + simulations using carbon labeling of the ethanol feed were performed. Three mechanistic paths were considered for the C–C coupling step: the first two paths, A and B, involve coupling between two intermediates which are both in oxygen vacancies; and the third path, C, involves coupling between one intermediate in an oxygen vacancy and one intermediate outside of an oxygen vacancy. The results suggest that the dominant path to the C 3 product, acetone, depends on the conditions. The less active path (attributed to path A or B) occurs at 600–700 K and involves coupling between two irreversibly bound species. The more active path (attributed to path C) requires an excess of water, becomes dominant at 600–800 K, and involves coupling between one irreversibly bound species and one reversibly bound species. Based on these various observations from experiments and simulations, an elementary step is proposed for acetone formation involving a previously unreported C 4 transition state that is formed after aldol addition. Density functional theory calculations were performed based on this hypothesis, and it confirmed that this specific and previously unreported aldol addition path to acetone does exist and that this path consistent with the experimental data. In this path, C–C formation occurs to create a C 4 intermediate that is bound to an oxygen vacancy, then a hydrogen transfer with C–C bond breaking occurs that results in the production of the acetone molecule. The proposed mechanism is also consistent with the experimental observation that acetone formation has a greater than first-order dependence on the water vapor pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗