47,833 research outputs found
High Speed Balancing Applied to the T700 Engine
The work performed under Contracts NAS3-23929 and NAS3-24633 is presented. MTI evaluated the feasibility of high-speed balancing for both the T700 power turbine rotor and the compressor rotor. Modifications were designed for the existing Corpus Christi Army Depot (CCAD) T53/T55 high-speed balancing system for balancing T700 power turbine rotors. Tests conducted under these contracts included a high-speed balancing evaluation for T700 power turbines in the Army/NASA drivetrain facility at MTI. The high-speed balancing tests demonstrated the reduction of vibration amplitudes at operating speed for both low-speed balanced and non-low-speed balanced T700 power turbines. In addition, vibration data from acceptance tests of T53, T55, and T700 engines were analyzed and a vibration diagnostic procedure developed
A reciprocal theorem for a mixture theory
A dynamic reciprocal theorem for a linearized theory of interacting media is developed. The constituents of the mixture are a linear elastic solid and a linearly viscous fluid. In addition to Steel's field equations, boundary conditions and inequalities on the material constants that have been shown by Atkin, Chadwick and Steel to be sufficient to guarantee uniqueness of solution to initial-boundary value problems are used. The elements of the theory are given and two different boundary value problems are considered. The reciprocal theorem is derived with the aid of the Laplace transform and the divergence theorem and this section is concluded with a discussion of the special cases which arise when one of the constituents of the mixture is absent
Relationships Among Values, Achievement Orientations, and Attitudes in Youth Sport
This research examines the value-expressive function of attitudes and achievement goal theory in predicting moral attitudes. In Study 1, the Youth Sport Values Questionnaire (YSVQ; Lee, Whitehead, & Balchin, 2000) was modified to measure moral,competence, and status values. In Study 2, structural equation modeling on data from 549 competitors (317 males, 232 females) aged 12–15 years showed that moral and competence values predicted prosocial attitudes, whereas moral (negatively) and status values (positively)predicted antisocial attitudes. Competence and status values predicted task and ego orientation, respectively, and task and ego orientation partially mediated the effect of competence values on prosocial attitudes and of status values on antisocial attitudes, respectively. The role of sport values is discussed, and new research directions are proposed
Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4
From large basis set coupled cluster calculations and a minor empirical
adjustment, an anharmonic force field for silane has been derived that is
consistently of spectroscopic quality ( on vibrational
fundamentals) for all isotopomers of silane studied. Inner-shell polarization
functions have an appreciable effect on computed properties and even on
anharmonic corrections. From large basis set coupled cluster calculations and
extrapolations to the infinite-basis set limit, we obtain TAE_0=303.80 \pm 0.18
kcal/mol, which includes an anharmonic zero-point energy (19.59 kcal/mol),
inner-shell correlation (-0.36 kcal/mol), scalar relativistic corrections
(-0.70 kcal/mol), and atomic spin-orbit corrections (-0.43 kcal/mol). In
combination with the recently revised \HVSI{0}, we obtain , in between the two established
experimental values.Comment: Mol. Phys., in pres
Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
We introduce a unitary coupled-cluster (UCC) ansatz termed -UpCCGSD that
is based on a family of sparse generalized doubles (D) operators which provides
an affordable and systematically improvable unitary coupled-cluster
wavefunction suitable for implementation on a near-term quantum computer.
-UpCCGSD employs products of the exponential of pair coupled-cluster
double excitation operators (pCCD), together with generalized single (S)
excitation operators. We compare its performance in both efficiency of
implementation and accuracy with that of the generalized UCC ansatz employing
the full generalized SD excitation operators (UCCGSD), as well as with the
standard ansatz employing only SD excitations (UCCSD). -UpCCGSD is found to
show the best scaling for quantum computing applications, requiring a circuit
depth of , compared with for UCCGSD and
for UCCSD where is the number of spin
orbitals and is the number of electrons. We analyzed the accuracy of
these three ans\"atze by making classical benchmark calculations on the ground
state and the first excited state of H (STO-3G, 6-31G), HO (STO-3G),
and N (STO-3G), making additional comparisons to conventional coupled
cluster methods. The results for ground states show that -UpCCGSD offers a
good tradeoff between accuracy and cost, achieving chemical accuracy for lower
cost of implementation on quantum computers than both UCCGSD and UCCSD. Excited
states are calculated with an orthogonally constrained variational quantum
eigensolver approach. This is seen to generally yield less accurate energies
than for the corresponding ground states. We demonstrate that using a
specialized multi-determinantal reference state constructed from classical
linear response calculations allows these excited state energetics to be
improved
The mitochondrial permeability transition pore: A molecular target for amyotrophic lateral sclerosis therapy
AbstractEffective therapies are needed for the treatment of amyotrophic lateral sclerosis (ALS), a fatal type of motor neuron disease. Morphological, biochemical, molecular genetic, and cell/animal model studies suggest that mitochondria have potentially diverse roles in neurodegenerative disease mechanisms and neuronal cell death. In human ALS, abnormalities have been found in mitochondrial structure, mitochondrial respiratory chain enzymes, and mitochondrial cell death proteins indicative of some non-classical form of programmed cell death. Mouse models of ALS are beginning to reveal possible principles governing the biology of selective neuronal vulnerability that implicate mitochondria. This minireview summarizes work on the how malfunctioning mitochondria might contribute to neuronal death in ALS through the biophysical entity called the mitochondrial permeability pore (mPTP). The major protein components of the mPTP are enriched in mouse motor neurons. Early in the course of disease in ALS mice expressing human mutant superoxide dismutase-1, mitochondria in motor neurons undergo trafficking abnormalities and dramatic remodeling resulting in the formation of mega-mitochondria and coinciding with increased protein carbonyl formation and nitration of mPTP components. The genetic deletion of a major mPTP component, cyclophilin D, has robust effects in ALS mice by delaying disease onset and extending survival. Thus, attention should be directed to the mPTP as a rational target for the development of drugs designed to treat ALS
W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120},
4129 (2004)] we consider such refinements as more accurate estimates for the
contribution of connected quadruple excitations (), inclusion of
connected quintuple excitations (), diagonal Born-Oppenheimer
corrections (DBOC), and improved basis set extrapolation procedures. Revised
experimental data for validation purposes were obtained from the latest version
of the ATcT (Active Thermochemical Tables) Thermochemical Network. We found
that the CCSDTQCCSDT(Q) difference converges quite rapidly with the basis
set, and that the formula
1.10[CCSDT(Q)/cc-pVTZ+CCSDTQ/cc-pVDZCCSDT(Q)/cc-pVDZ] offers a very reliable
as well as fairly cost-effective estimate of the basis set limit
contribution. The largest contribution found in the present work is
on the order of 0.5 kcal/mol (for ozone). DBOC corrections are significant at
the 0.1 kcal/mol level in hydride systems. . Based on the accumulated
experience, a new computational thermochemistry protocol for first-and
second-row main-group systems, to be known as W4 theory, is proposed. Our W4
atomization energies for a number of key species are in excellent agreement
(better than 0.1 kcal/mol on average, 95% confidence intervals narrower than 1
kJ/mol) with the latest experimental data obtained from Active Thermochemical
Tables. A simple {\em a priori} estimate for the importance of post-CCSD(T)
correlation contributions (and hence a pessimistic estimate for the error in a
W2-type calculation) is proposed.Comment: J. Chem. Phys., in press; electronic supporting information available
at http://theochem.weizmann.ac.il/web/papers/w4.htm
Highly selective hydrogenation of furfural over supported Pt nanoparticles under mild conditions
The selective liquid phase hydrogenation of furfural to furfuryl alcohol over Pt nanoparticles supported on SiO₂, ZnO, γ-Al2O₃, CeO₂ is reported under extremely mild conditions. Ambient hydrogen pressure, and temperatures as low as 50 °C are shown sufficient to drive furfural hydrogenation with high conversion and >99% selectivity to furfuryl alcohol. Strong support and solvent dependencies are observed, with methanol and n-butanol proving excellent solvents for promoting high furfuryl alcohol yields over uniformly dispersed 4 nm Pt nanoparticles over MgO, CeO₂ and γ-Al₂O₃. In contrast, non-polar solvents conferred poor furfural conversion, while ethanol favored acetal by-product formation. Furfural selective hydrogenation can be tuned through controlling the oxide support, reaction solvent and temperature
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