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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Absolute intensity measurements of the (11/1/0)II-00/0/0 band of (C-12)(O-16)2 at 5.2 microns

A nonlinear least-squares fitting procedure has been used to derive absolute intensities for lines in the P, R, and Q branches of the (11/1/0)II-00/0/0 band of (C-12)(O-16)2 (band center = 1932/cm) from long-path 0.01/cm resolution laboratory spectra. The spectral data were recorded at room temperature and low pressure (less than 10 torr) with the Fourier transform spectrometer in the McMath solar telescope complex at Kitt Peak National Observatory. The observed line intensities were analyzed to derive the vibrational band intensity and F-factor coefficients. To obtain a good fit to the data, it was necessary to include terms in the expression for the F factor, which account for Coriolis-type and Fermi-type interactions and centrifugal distortion effects.

Rinsland, C. P.↗
DOE OSTI2020

Calibration of hyperelastic constitutive models: the role of boundary conditions, search algorithms, and experimental variability

The calibration of hyperelastic constitutive models of soft tissue and tissue surrogates is often treated as an exercise in curve-fitting to the average experimental response, and many of the complicating factors such as experimental boundary conditions and data variability are ignored. Here, we focus on three questions that arise in this area: the ramifications of ignoring the experimental boundary conditions, the use of local optimizers, and the role of data variability. Using data from a uniaxial extension experiment on a tissue surrogate, we study how these three factors affect the calibration of isotropic hyperelastic constitutive models. Our results show that even with the simplest of constitutive models, it is necessary to look beyond a "good fit" to the average.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1994

HST eclipse mapping of dwarf nova OY Carinae in quiescence: An 'Fe II curtain' with Mach approx. = 6 velocity dispersion veils the white dwarf

Hubble Space Telescope (HST) observations of the eclipsing dwarf nova OY Car in its quiescent state are used to isolate the ultraviolet spectrum (1150-2500 A at 9.2 A Full Width at Half Maximum (FWHM) resolution) of the white dwarf, the accretion disk, and the bright spot. The white dwarf spectrum has a Stark-broadened photospheric L(alpha) absorption, but is veiled by a forest of blended Fe II features that we attribute to absorption by intervening disk material. A fit gives T(sub w) approx. = 16.5 x 10(exp 3) K for the white dwarf with a solar-abundance, log g = 8 model atmosphere, and T approx. = 10(exp 4) K, n(sub e) approx. = 10(exp 13)/cu cm, N(sub H) approx. = 10(exp 22) sq cm, and velocity dispersion delta V approx. = 60 km/s for the veil of homogeneous solar-abundance local thermodynamic equilibrium (LTE) gas. The veil parameters probably measure characteristic physical conditions in the quiescent accretion disk or its chromosphere. The large velocity dispersion is essential for a good fit; it lowers (chi square)/778 from 22 to 4. Keplerian shear can produce the velocity dispersion if the veiling gas is located at R approx. = 5 R(sub W) with (delta R)/R approx. = 0.3, but this model leaves an unobscured view to the upper hemisphere of the white dwarf, incompatible with absorptions that are up to 80% deep. The veiling gas may be in the upper atmosphere of the disk near its outer rim, but we then require supersonic (Mach approx. = 6) but sub-Keplerian (delta V/V(sub Kep) approx. = 0.07) velocity disturbances in this region to produce both the observed radial velocity dispersion and vertical motions sufficient to elevate the gas to z/R = cos i = 0.12. Such motions might be driven by the gas stream, since it may take several Kepler periods to reestablish the disk's vertical hydrostatic equilibrium. The temperature and column density of the gas we see as Fe II absorption in the ultraviolet are similar to what is required to produce the strong Balmer jump and line emissions seen in optical spectra of OY Car and similar quiescent dwarf novae. The outer accretion disk is detected at mid-eclipse with a spectrum that rises from 0.05 to 0.3 mJy between 2000 and 2500 A, consistent with combinations of cool blackbodies, blended Fe II emission lines, and Balmer continuum emission. The total disk flux density is 0.5 mJy at 2500 A, and this shallow disk eclipse implies a roughly flat surface brightness distribution. The bright spot, somewhat bluer than the disk, has a flux density rising from 0.05 to 0.15 mJy between 1600 and 2500 A. The C IV emission line has a broad shallow eclipse, but the radial velocity variations observed during the eclipse do not clearly distinguish between a disk or wind origin. The only possible indications of boundary layer emission are fast UV flares that appear to arise from near the central object -- not from the bright spot.

Horne, Keith↗
NASA NTRS1997

Spectral and Temporal Properties of Galactic Black Hole Systems

Kusunose, Mineshige & Yamada (1996; hereafter KMY) extended the model of Kusunose & Mineshige (1995) to the Galactic black hole candidates by considering nonthermal electron injection with gamma(EQ\0(,\s\up2(less than),\s\do-l(_))) 10. The effects of pair escape and advection on the disk structure and general relativistic effects on the emission spectrum were also examined. They found that the energy spectral index (alpha)(sub x) of the power law X-rays is about-0.8 and-2.0 when 1(sub soft)/1 = 0.2 and 2, respectively, where 1(sub soft)/1 is the ratio of the compactness of the injected soft photons to that of the gravitational energy. The power law index was found to be nearly independent of the mass accretion which is consistent with the observed luminosity independence. The model with small 1(sub soft)/1 (less than 1) shows promise for explaining the low state observed in Galactic black hole candidates. Model fits were provided for GX339-4 and Cyg X- 1 data from COMPTEL and OSSE on the Compton Gamma Ray Observatory. The difference in emission spectra between thermal disks and the model of KMY appears only in the energy range greater than 100 keV. Li, Kusunose and Liang (1996) studied stochastic particle acceleration to produce nonthermal particle distributions which then were used in the model of Kusunose & Mineshige (1995) to model the spectrum above 1 Mev from GBHC's. Under certain conditions, stochastic electron acceleration overcame Coulomb and Compton losses resulting in a suprathermal electron population. Good fits were obtained by COMPTEL and OSSE observations of Cyg X-1 and GRO J0422+23. Kusunose & Mineshige (1996a) examined the role of electron-positron pairs in advection-dominated disks. They found that the results for advection-dominated disks without pairs are not qualitatively changed by including pairs. Summaries of work sponsored by this grant are given in Wheeler, Kim, Moscoso, Kusunose & Mineshige (1996) and Kusunose (1996) Work was also done on developing a model for an e(+-) pair wind from the inner disk region of a black hole. The model consists of three zones: a pair production/annihilation zone at the base of the wind, a pair annihilation zone slightly further out from the disk and a wind zone extending to infinity where no annihilation occurs. The model assumes an input X-ray / gamma-ray power-law spectrum as a function of photon energy and angular distribution. Pairs are created in the pair production/annihilation zone via photon-photon, photonparticle and particle-particle collisions. The bulk velocity of the pairs is obtained from the momentum component perpendicular to the disk taking into account the radiation pressure acceleration of the pairs. Energy balance in the pair production/annihilation zone is calculated by assuming that the momentum component parallel to the disk is thermalized and by taking into account heating/cooling via anisotropic thermal Compton scattering along with the cooling processes of bremsstrahlung and synchrotron radiation. The pair density is also calculated. The outer boundary of the pair production/annihilation zone is where the optical depth for photon-photon pair produciton is unity. Beyond this point only pair annihilation will occur in the pair annihilation zone. When the pair density becomes small, pair annihilation will be negligible and the pairs will flow freely to infinity. In this model we have found that the X-ray power-law spectral index, alpha(sub x) is the primary parameter which determines the density, temperature and velocity of the pair production/annihilation zone (Moscoso, Kusunose & Wheeler 1996).

Wheeler, J. Craig↗
NASA NTRS1994

Inverse Compton X-ray emission from the superluminal quasar 3C 345

In quasars with strong radio cores, the inverse-Compton process is believed to be the dominant source X-ray emission. For objects with parsec-scale radio jets, simple models have predicted that components in the jet emerging from the quasar nucleus generate the observed X-ray emission. We have tested this hypothesis in detail for the quasar 3C 345 using a ROSAT X-ray observation in 1990 July, together with quasi-simultaneous very long base interferometry (VLBI) imaging of the parsec-scale jet at five frequencies. The ROSAT spectrum is well fitted by a power law with index alpha = -0.96 +/- -0.13, consistent with models in which the X-ray emission results from inverse-Compton scattering of radio radiation from high-energy electrons in compact components. We show that the radio properties of brightest `knot' in the jet (`C5') can be fitted with a homogeneous sphere model whose parameters require bulk relativistic motion of the emitting material; otherwise the predicted model whose parameters require bulk relativistic motion of the emitting material; otherwise the predicted inverse-Compton X-ray emission exceeds the observed flux. If C5 is the origin of the X-ray emission, then it has a Doppler factor delta = 7.5((sup +3 sub -2)). If the nucleus or other components contribute to the X-ray emission, then this becomes a firm lower limit to delta. The inhomogeneous jet model of Koenigl is a good fit both to the barely resolved (less than 1 pc) flat-spectrum nucleus in the radio, and also to the ROSAT X-ray spectrum. The synchrotron and inverse-Compton emitting fluid moves down a narrow cone (opening angle 2 phi approximately 5 deg) nucleus relativistically, with delta approximately 4.6. Doppler factors for the nucleus and C5, derived from our ROSAT observation, provide evidence for bulk relativistic motion in the jet. By combining these constraints with well-known superluminal motion of jet components, we can deduce geometry. For epoch 1990.5 we infer the Lorentz factor gamma = 7.5 ((sup +1.0 sub -1.5)) and angle to the line of sight theta = 8((sup +2 deg sub -3 deg)) for H(sub 0) = 100 km/s/Mpc. These values are the most reliable yet derived using this method, because of the near-simultaneity of our X-ray and VLBI observations and the quality of the multifrequency of VLBI images and component radio spectra.

Unwin, S. C.↗
NASA NTRS1985

Source spectral index of heavy cosmic ray nuclei

From the energy spectra of the heavy nuclei observed by the French-Danish experiment on HEAO-3, the source spectra of the mostly primary nuclei (C, O, Ne, Mg, Si, Ca and Fe) in the framework of an energy dependent leaky box model (Engelmann, et al., 1985) were derived. The energy dependence of the escape length was derived from the observed B/C and sub-iron/iron ratios and the presently available cross sections for C and Fe on H nuclei (Koch-Miramond, et al., 1983). A good fit to the source energy spectra of all these nuclei was obtained by a power law in momentum with an exponent gamma = -2.4+0.05 for the energy range 1 to 25GeV/n (Engelmann, et al., 1985). Comparison with data obtained at higher energy suggested a progressive flattening of these spectra. More accurate spectral indices are sought by using better values of the escape length based on the latest cross section measurements (Webber 1984, Soutoul, et al., this conference). The aim is also to extend the analysis to lower energies down to 0.4GeV/n (kinetic energy observed near Earth), using data obtained by other groups. The only nuclei for which a good data base is possessed in a broad range of energies are O and Fe, so the present study is restricted to these two elements.

Engelmann, J. J.↗
NASA NTRS1988

Multifrequency spectra of BL Lac objects

A program to obtain simultaneous multifrequency spectra of BL Lacertae objects that are known X-ray sources is discussed. The IUE spectra are generally featureless and well-fitted by power law models. For the faintest exposures, Gaussian extraction of the spectrum can greatly impove the signal-to-noise. Most program objects vary in the ultraviolet, although the time scales are not known because of limited observing time. The broadband spectra of BL Lacs exhibit a range of characteristics but the curvature is always downward and the shape is generally smooth. This can be interpreted as synchrotron emission from a relativistic jet; different jet models are possible, and each allows a range of values for the bulk velocity, magnetic field strength, and electron density. Synchrotron models are not required, however an accretion disk model also gives a good fit to the ultraviolet-through-X-ray continuum.

Urry, C. M.↗
DOE OSTI2021

Modeling HIV-1 Within-Host Dynamics After Passive Infusion of the Broadly Neutralizing Antibody VRC01

VRC01 is a broadly neutralizing antibody that targets the CD4 binding site of HIV-1 gp120. Passive administration of VRC01 in humans has assessed the safety and the effect on plasma viremia of this monoclonal antibody (mAb) in a phase 1 clinical trial. After VRC01 infusion, the plasma viral load in most of the participants was reduced but had particular dynamics not observed during antiretroviral therapy. In this paper, we introduce different mathematical models to explain the observed dynamics and fit them to the plasma viral load data. Based on the fitting results we argue that a model containing reversible Ab binding to virions and clearance of virus-VRC01 complexes by a two-step process that includes (1) saturable capture followed by (2) internalization/degradation by phagocytes, best explains the data. This model predicts that VRC01 may enhance the clearance of Ab-virus complexes, explaining the initial viral decay observed immediately after antibody infusion in some participants. Because Ab-virus complexes are assumed to be unable to infect cells, i.e., contain neutralized virus, the model predicts a longer-term viral decay consistent with that observed in the VRC01 treated participants. By assuming a homogeneous viral population sensitive to VRC01, the model provides good fits to all of the participant data. However, the fits are improved by assuming that there were two populations of virus, one more susceptible to antibody-mediated neutralization than the other.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Modelling the stellar halo with RR-Lyrae stars

ABSTRACT A seven-parameter distribution function (DF) is fitted to $20\, 000$ RR-Lyrae stars for which only astrometric data are available. The observational data are predicted by the DF in conjunction with the gravitational potential of a self-consistent model Galaxy defined by DFs for the dark halo, the bulge, and a four-component disc. Tests of the technique developed to deal with missing line-of-sight velocities show that adding such velocities tightens constraints on the DF only slightly. The recovered model of the RR-Lyrae population confirms that the population is flattened and has a strongly radially biased velocity distribution. At large radii, its density profile tends to ρ ∼ r−4.5 but no power law provides a good fit inside the solar sphere. The model is shown to provide an excellent fit to the data for stars brighter than r = 16.5 but at certain longitudes it predicts too few faint stars at Galactocentric radii $\sim 20\, \mathrm{kpc}$, possibly signalling that the halo is not axisymmetric. The DF is used to predict the velocity distribution of BHB stars for which space velocities are available. The z components are predicted successfully but too much anisotropy in the vRvϕ plane is expected.

Li, Chengdong↗
DOE OSTI2022

Relative Controls of Vapor Pressure Deficit and Soil Water Stress on Canopy Conductance in Global Simulations by an Earth System Model

Climate change impacts drought and vapor pressure deficit (VPD) that critically influence land-atmosphere water vapor and CO 2 exchange. There is a lack of model-based global evaluation of the relative roles of the two types of water stresses in limiting canopy conductance (G c ). Using the Energy Exascale Earth System Model (E3SM), we conducted four land-atmosphere coupled simulations for the historical period with and without a plant hydraulics scheme (PHS) and under present-day and quadrupling of CO 2 concentrations. By fitting an empirical model of G c to the E3SM simulations, we evaluated the sensitivity of G c to water stresses caused by VPD and soil water (SW) in the growing season. The empirical model is based on a multiplicative algorithm that adjusts G c according to VPD, soil water saturation, and their interaction. Our results show positive trends of VPD over land during the historical period, with large differences between simulations with and without PHS. Despite the differences, a majority of land pixels that experience both SW and VPD stresses are in semi-arid and tropical savanna ecosystems. G c is more sensitive to VPD than SW in less than 20% of land pixels where the empirical model provides a good fit for the simulated G c . Ignoring SW and VPD interaction may underestimate the relative role of VPD on G c by as much as 28%. Including PHS accentuates SW stress limitation on G c by simulating wetter soil and higher ET that lower VPD. Elevated CO 2 reduces G c by increasing water use efficiency and ameliorates SW stress on G c .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Kinetic Deep Learning v0.1

Here, we present a method that uses protein levels to predict times series of metabolite concentrations. Understanding this type of pathway dynamics is important in order to predict the behavior of the pathway and, more pragmatically, to be able to design biological systems (such as strains bioengineered to produce chemical products) reliably. Typically, for this purpose, kinetic models consisting of differential equations based on the Michaelis-Menten dynamics have been used in the past. However, these methods can rarely produce good fits to measured data time series. Possibly, this happens because the kinetic constants are unknown or are different from the ones measured in vivo, or perhaps because Michaelis-Menten dynamics is not a satisfactory description. In order to improve the predictive nature of these kinetic models we have eliminated the Michaelis-Menten description of pathway dynamics and we have substituted it by algorithms that automatically learn these dynamics from previously obtained metabolomics and proteomics data using machine learning approaches. Specifically, kinetic deep learning uses deep learning to map proteomics time series to metabolite concentration time series, instead of learning the first metabolite derivative and integrating in (as in the first version of kinetic learning). This approach is shown to provide good to excellent results with a data set specifically collected for this purpose.

Garcia Martin, Hector [Joint BioEnergy Institute (↗
NASA NTRS2002

Earth Observing-1 Advanced Land Imager: Imaging Performance On-Orbit

This report analyzes the on-orbit imaging performance of the Advanced Land Imager (ALI) on the Earth Observing-1 satellite. The pre-flight calibrations are first summarized. The methods used to reconstruct and geometrically correct the image data from this push-broom sensor are described. The method used here does not refer to the position and attitude telemetry from the spacecraft. Rather, it is assumed that the image of the scene moves across the focal plane with a constant velocity, which can be ascertained from the image data itself. Next, an assortment of the images so reconstructed is presented. Color images sharpened with the 10-m panchromatic band data are shown, and the algorithm for producing them from the 30-m multispectral data is described. The approach taken for assessing spatial resolution is to compare the sharpness of features in the on-orbit image data with profiles predicted on the basis of the pre-flight calibrations. A large assortment of bridge profiles is analyzed, and very good fits to the predicted shapes are obtained. Lunar calibration scans are analyzed to examine the sharpness of the edge-spread function at the limb of the moon. The darkness of the space beyond the limb is better for this purpose than anything that could be simulated on the ground. From these scans, we find clear evidence of scattering in the optical system, as well as some weak ghost images. Scans of planets and stars are also analyzed. Stars are useful point sources of light at all wavelengths, and delineate the point-spread functions of the system. From a quarter-speed scan over the Pleiades, we find that the ALI can detect 6th magnitude stars. The quality of the reconstructed images verifies the capability of the ALI to produce Landsat-type multi spectral data. The signal-to-noise and panchromatic spatial resolution are considerably superior to those of the existing Landsat sensors. The spatial resolution is confirmed to be as good as it was designed to be.

ALI (ADVANCED LAND IMAGER)↗
NASA NTRS2011

The Atacama Cosmology Telescope: Cosmological Parameters from the 2008 Power Spectrum

We present cosmological parameters derived from the angular power spectrum of the cosmic microwave background (CMB) radiation observed at 148 GHz and 218 GHz over 296 deg(exp 2) with the Atacama Cosmology Telescope (ACT) during its 2008 season. ACT measures fluctuations at scales 500 < l < 10,000. We fit a model for the lensed CMB, Sunyaev-Zel'dovich (SZ), and foreground contribution to the 148 GHz and 218 GHz power spectra, including thermal and kinetic SZ, Poisson power from radio and infrared point sources, and clustered power from infrared point sources. At l = 3000, about half the power at 148 GHz comes from primary CMB after masking bright radio sources. The power from thermal and kinetic SZ is estimated to be Beta(sub 3000) is identical to 6.8 +/- 2.9 mu K (exp 2), where Beta (sub l) is identical to l(l + 1) C(sub l)/2pi. The IR Poisson power at 148 GHz is Bewta(sub 3000) 7.8 +/- 0.7 muK(exp 2) (C(sub l) = 5.5 +/- 0.5 nK(exp 2)), and a clustered IR component is required with Beta (sub 3000) = 4.6 +/- 0.9 muK(exp 2), assuming an analytic model for its power spectrum shape. At 218 GHz only about 15% of the power, approximately 27 mu K(exp 2), is CMB anisotropy at l = 3000. The remaining 85% is attributed to IR sources (approximately 50% Poisson and 35% clustered), with spectral index alpha = 3.69 +/- 0.14 for flux scaling as S(nu) varies as nu(sup alpha). We estimate primary cosmological parameters from the less contaminated 148 GHz spectrum, marginalizing over SZ and source power. The ACDM cosmological model is a good fit to the data (chi square/dof = 29/46), and ACDM parameters estimated from ACT+Wilkinson Microwave Anisotropy Probe (WMAP) are consistent with the seven-year WMAP limits, with scale invariant n(sub s) = 1 excluded at 99.7% confidence level (CL) (3 sigma). A model with no CMB lensing is disfavored at 2.8 sigma. By measuring the third to seventh acoustic peaks, and probing the Silk damping regime, the ACT data improve limits on cosmological parameters that affect the small-scale CMB power. The ACT data combined with WMAP give a 6 sigma detection of primordial helium, with Y(sub p) = 0.313 +/- 0.044, and a 4 sigma detection of relativistic species, assumed to be neutrinos, with N(sub eff) = 5.3 +/- 1.3 (4.6 +/- 0.8 with BAO+H(sub 0) data). From the CMB alone the running of the spectral index is constrained to be d(sub s) / d ln k = -0,034 +/- 0,018, the limit on the tensor-to-scalar ratio is r < 0,25 (95% CL), and the possible contribution of Nambu cosmic strings to the power spectrum is constrained to string tension G(sub mu) < 1.6 x 10(exp -7) (95% CL),

Dunkley, J.↗
DOE OSTI2021

Increasing the Number of Installed Residential Heat Pump Water Heaters in the USA Through Improved Technology and Utility Programs

Heat pump water heaters (HPWHs) offer an efficient alternative to electric resistance water heaters, but they suffer from limited market penetration. This paper reviews the current state of HPWHs in the USA, focusing on technology developments and programs to increase adoption. What technological improvements are needed to make HPWHs a good fit in more homes? Additionally, what are the best ways of promoting HPWHs to consumers? Improved communication and controls will allow HPWHs to provide demand response and follow dynamic utility rates. To enable fuel-switching, HPWHs are being developed that only need a standard 120V outlet. Split HPWHs can alleviate the cooling and noise that limit the use of HPWHs in small homes, multifamily buildings, and cold climates. Additionally, new utility programs aim to train installers and provide incentives to distributors to increase the number of HPWHs installed. Some utilities offer novel incentive programs that have led to increased customer uptake. Those advances, coupled with improved controls for load shifting and new products such as split HPWHs and HPWHs that can run on 120V power, may finally move the market forward.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Microstructure effects on high velocity microparticle impacts of copper

Constitutive models can fail to predict high-rate deformation behavior due to their inability to account for microstructural effects. In part, this is because of a dearth of experimental benchmarking data in the high strain-rate, low pressure regime, since many high-rate experiments also probe a region of strong shockwaves, at which point microstructure effects no longer play a primary role. This work uses laser-induced particle impact testing to quantitatively study high velocity impacts of small, rigid alumina microspheres on flat copper substrates with varying amounts of initial cold work in the weak shock regime, but at very high strain rates up to ~10 7 s –1 . Through paired experiments and numerical simulations, this work shows that the initial microstructure condition can have significant influence on dynamical mechanical properties in this range. Specifically, prior work hardening of the copper substrate leads to increased rebounding of the microparticles (i.e., less plastic dissipation in the impact) as well as smaller craters. Each of these experimental measurables can be converted into a strength measure, i.e., the dynamic yield strength or dynamic hardness, respectively, neither of which is well predicted consistently by existing constitutive laws. The general trend of hardening can be captured by such models by incorporating an existing “pre-strain,” suggesting that future calibration of the materials parameters may yield a good fit over a broader range of conditions. Our results emphasize the importance of reporting the microstructural condition in dynamic studies, as well as the necessity of accounting for these factors when formulating and optimizing constitutive models.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Applicability of the Delplot method for the determination of catalytic reaction sequences: Hydrodeoxygenation of $\gamma$-valerolactone on Ni 2 P/MCM-41

Contact-time measurements based on sites are used to investigate the reaction sequence of the hydrodeoxygenation of γ-valerolactone (GVL) on Ni 2 P/MCM-41. Here the study is carried out at 300 °C and 0.5 MPa with site times of 0.29–6.1 s. A reaction network is proposed in which pentanoic acid and 2-methyltetrahydrofuran (2-MTHF) are formed in parallel initially and pentanal, butane and pentane are formed subsequently. A first-rank Delplot analysis (selectivity) gives a good fit, but higher-rank Delplots do not. The lack of applicability is explained by the magnitude of the rate constants, in which the rate constant for one of the later steps (the consumption of pentanal) is substantially larger than those for the preceding steps. For this reason, pentanal demonstrated the characteristics of a primary product and consequently affected the discrimination of higher rank products. A simulation of a model sequence with assumed rate constants confirms the reason why the Delplot method does not work for this reaction. Since the rate constants cannot be determined a priori to be of close magnitude, the Delplot method cannot be generally used to ascertain reaction sequences.

42 ENGINEERING↗
DOE OSTI2023

Kinetics of simultaneous hydrodesulfurization and hydrodenitrogenation reactions using CoMoP/Al 2 O 3 and NiMoP/Al 2 O 3

Hydrodesulfurization (HDS) is a key reaction to achieve diesel production at the specified low sulfur levels and is highly affected by a competing reaction involving nitrogen removal through hydrodenitrogenation (HDN). This work evaluated kinetic parameters of simultaneous reactions of HDS of dibenzothiophene (DBT) and HDN of quinoline (Q) using CoMoP/Al 2 O 3 and NiMoP/Al 2 O 3 catalysts under operational conditions that allow a wide range of reagent conversions. Estimated parameters were evaluated using rigorous statistical 2 analysis. Good fits for the evaluated experimental data were provided by both power-law and Langmuir-Hinshelwood models. Further, turnover frequency values highlight adsorption and competition effects between nitrogen-containing compounds and sulfur-containing compounds. NiMoP catalyst showed higher hydrogenating power than CoMoP, with larger absolute value of the estimated adsorption enthalpy (-120 kJ.mol -1 for NiMoP and -75 kJ.mol -1 for CoMoP), suggesting strong adsorption of nitrogen compounds. A catalyst with more hydrogenating power is also more capable of performing both HDN and HDS reactions simultaneously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A combined experimental and computational analysis of failure mechanisms in open-hole cross-ply laminates under flexural loading

In this work, integrated experimental tests and computational modeling are proposed to investigate the failure mechanisms of open-hole cross-ply carbon fiber reinforced polymer (CFRP) laminated composites. In particular, we propose two effective methods, which include width-tapered double cantilever beam (WTDCB) and fixed-ratio mixed-mode end load split (FRMMELS) tests, to obtain the experimental data more reliably. We then calibrate the traction-separation laws of cohesive zone model (CZM) used among laminas of the composites by leveraging these two methods. The experimental results of fracture energy, i.e. G Ic and G Tc , obtained from WTDCB and FRMMELS tests are generally insensitive to the crack length thus requiring no effort to accurately measure the crack tip. Moreover, FRMMELS sample contains a fixed mixed-mode ratio of G IIc /G Tc depending on the width taper ratio. Examining comparisons between experimental results of FRMMELS tests and failure surface of B–K failure criterion predicted from a curve fitting, good agreement between the predictions and experimental data has been found, indicating that FRMMELS tests are an effective method to determine mixed-mode fracture criterion. In addition, a coupled experimental-computational modeling of WTDCB, edge notched flexure, and FRMMELS tests are adopted to calibrate and validate the interfacial strengths. Finally, failure mechanisms of open-hole cross-ply CFRP laminates under flexural loading have been studied systematically using experimental and multi-scale computational analyses based on the developed CZM model. The initiation and propagation of delamination, the failure of laminated layers as well as load-displacement curves predicted from computational analyses are in good agreement with what we have observed experimentally.

36 MATERIALS SCIENCE↗