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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH{sub 4} on Pt(111)

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH{sub 4} dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v{sub 3} and 2v{sub 3}, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v{sub 1} symmetric stretch of CH{sub 4} is more effective at promoting the dissociative chemisorption of CH{sub 4} than exciting the 1v{sub 3} antisymmetric stretch. This behavior is explained in terms of symmetry, mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v{sub 3} state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. Our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels

The state-to-state quantum dynamics (J{sub tot} = 0) of the HD + OH(υ{sub 2} = 0, 1) reaction is studied using a reactant coordinate based method, which allows the analysis of both the H + DOH and D + HOH channels with a single propagation. The stretching vibration of the newly formed bond, namely, the OD bond in DOH and one OH bond in HOH, is excited, thanks to its strong coupling with the reaction coordinate at the transition state. On the other hand, the vibrational energy deposited into the OH reactant (υ{sub 2} = 1) is sequestered during the reaction in the spectator OH mode. The combined effect leads to the excitation of both the OD and OH stretching modes in the DOH product, and the dominance of the (002) normal-mode state population in the HOH product, which in the local-mode picture corresponds to the excitation of both OH bonds with one quantum each. The energy flow in this prototypical tetratomic reaction can be understood in terms of the sudden vector projection model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

An activated form of ADAM10 is tumor selective and regulates cancer stem-like cells and tumor growth

The transmembrane metalloprotease ADAM10 sheds a range of cell surface proteins, including ligands and receptors of the Notch, Eph, and erbB families, thereby activating signaling pathways critical for tumor initiation and maintenance. ADAM10 is thus a promising therapeutic target. Although widely expressed, its activity is normally tightly regulated. We now report prevalence of an active form of ADAM10 in tumors compared with normal tissues, in mouse models and humans, identified by our conformation-specific antibody mAb 8C7. Structure/function experiments indicate mAb 8C7 binds an active conformation dependent on disulfide isomerization and oxidative conditions, common in tumors. Moreover, this active ADAM10 form marks cancer stem-like cells with active Notch signaling, known to mediate chemoresistance. Importantly, specific targeting of active ADAM10 with 8C7 inhibits Notch activity and tumor growth in mouse models, particularly regrowth after chemotherapy. Our results indicate targeted inhibition of active ADAM10 as a potential therapy for ADAM10-dependent tumor development and drug resistance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

SPT-CL J2040–4451: An SZ-selected galaxy cluster at z = 1.478 with significant ongoing star formation

SPT-CL J2040–4451—spectroscopically confirmed at z = 1.478—is the highest-redshift galaxy cluster yet discovered via the Sunyaev-Zel'dovich effect. SPT-CL J2040–4451 was a candidate galaxy cluster identified in the first 720 deg{sup 2} of the South Pole Telescope Sunyaev-Zel'dovich (SPT-SZ) survey, and has been confirmed in follow-up imaging and spectroscopy. From multi-object spectroscopy with Magellan-I/Baade+IMACS we measure spectroscopic redshifts for 15 cluster member galaxies, all of which have strong [O II] λλ3727 emission. SPT-CL J2040–4451 has an SZ-measured mass of M {sub 500,} {sub SZ} = 3.2 ± 0.8 × 10{sup 14} M {sub ☉} h {sub 70}{sup −1}, corresponding to M {sub 200,} {sub SZ} = 5.8 ± 1.4 × 10{sup 14} M {sub ☉} h {sub 70}{sup −1}. The velocity dispersion measured entirely from blue star-forming members is σ {sub v} = 1500 ± 520 km s{sup –1}. The prevalence of star-forming cluster members (galaxies with >1.5 M {sub ☉} yr{sup –1}) implies that this massive, high-redshift cluster is experiencing a phase of active star formation, and supports recent results showing a marked increase in star formation occurring in galaxy clusters at z ≳ 1.4. We also compute the probability of finding a cluster as rare as this in the SPT-SZ survey to be >99%, indicating that its discovery is not in tension with the concordance ΛCDM cosmological model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A NEW REDUCTION OF THE BLANCO COSMOLOGY SURVEY: AN OPTICALLY SELECTED GALAXY CLUSTER CATALOG AND A PUBLIC RELEASE OF OPTICAL DATA PRODUCTS

The Blanco Cosmology Survey is a four-band (griz) optical-imaging survey of ∼80 deg{sup 2} of the southern sky. The survey consists of two fields centered approximately at (R.A., decl.) = (23{sup h}, –55°) and (5{sup h}30{sup m}, –53°) with imaging sufficient for the detection of L {sub *} galaxies at redshift z ≤ 1. In this paper, we present our reduction of the survey data and describe a new technique for the separation of stars and galaxies. We search the calibrated source catalogs for galaxy clusters at z ≤ 0.75 by identifying spatial over-densities of red-sequence galaxies and report the coordinates, redshifts, and optical richnesses, λ, for 764 galaxy clusters at z ≤ 0.75. This sample, >85% of which are new discoveries, has a median redshift of z = 0.52 and median richness λ(0.4 L {sub *}) = 16.4. Accompanying this paper we also release full survey data products including reduced images and calibrated source catalogs. These products are available at http://data.rcc.uchicago.edu/dataset/blanco-cosmology-survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Weak Lensing Analysis of SPT selected Galaxy Clusters using Dark Energy Survey Science Verification Data

We present weak-lensing (WL) mass constraints for a sample of massive galaxy clusters detected by the South Pole Telescope (SPT) via the Sunyaev-Zel'dovich effect (SZE). We use griz imaging data obtained from the Science Verification (SV) phase of the Dark Energy Survey (DES) to fit the WL shear signal of 33 clusters in the redshift range 0.25 <= z <= 0.8 with NFW profiles and to constrain a four-parameter SPT mass-observable relation. To account for biases in WL masses, we introduce a WL mass to true mass scaling relation described by a mean bias and an intrinsic, lognormal scatter. We allow for correlated scatter within the WL and SZE mass-observable relations and use simulations to constrain priors on nuisance parameters related to bias and scatter from WL. We constrain the normalization of the zeta-M-500 relation, A(SZ) = 12.0(-6.7)(+2.6) when using a prior on the mass slope B-SZ from the latest SPT cluster cosmology analysis. Without this prior, we recover A(SZ) = 10.8(-5.2)(+2.3) and B-SZ = 1.30(-0.44)(+0.22). Results in both cases imply lower cluster masses than measured in previous work with and without WL, although the uncertainties are large. The WL derived value of B-SZ is approximate to 20 per cent lower than the value preferred by the most recent SPT cluster cosmology analysis. The method demonstrated in this work is designed to constrain cluster masses and cosmological parameters simultaneously and will form the basis for subsequent studies that employ the full SPT cluster sample together with the DES data.

cosmology: observations↗
DOE OSTI2011

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗