1,532 research outputs found
The conditional process model of mindfulness and emotion regulation: An empirical test
BACKGROUND: The conditional process model (CPM) of mindfulness and emotion regulation posits that specific mediators and moderators link these constructs to mental health outcomes. The current study empirically examined the central tenets of the CPM, which posit that nonreactivity moderates the indirect effect of observation on symptoms of emotional disorders through cognitive emotion regulation strategies. METHODS: A clinical sample (n=1667) of individuals from Japan completed a battery of self-report instruments. Several path analyses were conducted to determine whether cognitive emotion regulation strategies mediate the relationship between observation and symptoms of individual emotional disorders, and to determine whether nonreactivity moderated these indirect effects. RESULTS: Results provided support the CPM. Specifically, nonreactivity moderated the indirect effect of observation on symptoms through reappraisal, but it did not moderate the indirect effect of observation on symptoms through suppression. LIMITATIONS: Causal interpretations are limited, and cultural considerations must be acknowledged given the Japanese sample CONCLUSIONS: These results underscore the potential importance of nonreactivity and emotion regulation as targets for interventions.R01 AT007257 - NCCIH NIH HHS; R34 MH099311 - NIMH NIH HH
Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections
Long-range exchange and correlation effects, responsible for the failure of
currently used approximate density functionals in describing van der Waals
forces, are taken into account explicitly after a separation of the
electron-electron interaction in the Hamiltonian into short- and long-range
components. We propose a "range-separated hybrid" functional based on a local
density approximation for the short-range exchange-correlation energy, combined
with a long-range exact exchange energy. Long-range correlation effects are
added by a second-order perturbational treatment. The resulting scheme is
general and is particularly well-adapted to describe van der Waals complexes,
like rare gas dimers.Comment: 8 pages, 1 figure, submitted to Phys. Rev.
Tomographic Separation of Composite Spectra. VIII. The Physical Properties of the Massive Compact Binary in the Triple Star System HD 36486 (delta Orionis A)
Double-lined spectroscopic orbital elements have recently been found for the
central binary in the massive triple, delta Orionis A based on radial
velocities from cross-correlation techniques applied to IUE high dispersion
spectra and He I 6678 spectra obtained at Kitt Peak. The primary and secondary
velocity amplitudes were found to be 94.9 +/- 0.6 km/s and 186 +/- 9 km/s
respectively. Tomographic reconstructions of the primary and secondary stars'
spectra confirm the O9.5 II classification of the primary and indicate a B0.5
III type for the secondary. The widths of the UV cross-correlation functions
are used to estimate the projected rotational velocities, Vsin i = 157 +/- 6
km/s and 138 +/- 16 km/s for the primary and secondary, respectively implying
that both stars rotate faster than their orbital motion. We used the
spectroscopic results to make a constrained fit of the Hipparcos light curve of
this eclipsing binary, and the model fits limit the inclination to the range
between 67 and 77 degrees. The i = 67 degrees solution, which corresponds to a
near Roche-filling configuration, results in a primary mass of 11.2 solar
masses and a secondary mass of 5.6 solar masses, both of which are
substantially below the expected masses for stars of their luminosity. This
binary may have experienced a mass ratio reversal caused by Case A Roche lobe
overflow, or the system may have suffered extensive mass loss through a binary
interaction, perhaps during a common envelope phase, in which most of the
primary's mass was lost from the system rather than transferred to the
secondary.Comment: 27 pages, 15 figures in press, the Astrophysical Journal, February 1,
200
Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Comparison
Knowledge of the relative stabilities of alane (AlH3) complexes with electron
donors is essential for identifying hydrogen storage materials for vehicular
applications that can be regenerated by off-board methods; however, almost no
thermodynamic data are available to make this assessment. To fill this gap, we
employed the G4(MP2) method to determine heats of formation, entropies, and
Gibbs free energies of formation for thirty-eight alane complexes with NH3-nRn
(R = Me, Et; n = 0-3), pyridine, pyrazine, triethylenediamine (TEDA),
quinuclidine, OH2-nRn (R = Me, Et; n = 0-2), dioxane, and tetrahydrofuran
(THF). Monomer, bis, and selected dimer complex geometries were considered.
Using these data, we computed the thermodynamics of the key formation and
dehydrogenation reactions that would occur during hydrogen delivery and alane
regeneration, from which trends in complex stability were identified. These
predictions were tested by synthesizing six amine-alane complexes involving
trimethylamine, triethylamine, dimethylethylamine, TEDA, quinuclidine, and
hexamine, and obtaining upper limits of delta G for their formation from
metallic aluminum. Combining these computational and experimental results, we
establish a criterion for complex stability relevant to hydrogen storage that
can be used to assess potential ligands prior to attempting synthesis of the
alane complex. Based on this, we conclude that only a subset of the tertiary
amine complexes considered and none of the ether complexes can be successfully
formed by direct reaction with aluminum and regenerated in an alane-based
hydrogen storage system.Comment: Accepted by the Journal of Physical Chemistry
Eulerian simulation of the fluid dynamics of helicopter brownout
A computational model is presented that can be used to simulate the development of the dust cloud
that can be entrained into the air when a helicopter is operated close to the ground in desert or dusty
conditions. The physics of this problem, and the associated pathological condition known as ‘brownout’
where the pilot loses situational awareness as a result of his vision being occluded by dust suspended in the
flow around the helicopter, is acknowledged to be very complex. The approach advocated here involves
an approximation to the full dynamics of the coupled particulate-air system. Away from the ground, the
model assumes that the suspended particles remain in near equilibrium under the action of aerodynamic
forces. Close to the ground, this model is replaced by an algebraic sublayer model for the saltation and
entrainment process. The origin of the model in the statistical mechanics of a distribution of particles
governed by aerodynamic forces allows the validity of the method to be evaluated in context by comparing
the physical properties of the suspended particulates to the local properties of the flow field surrounding
the helicopter. The model applies in the Eulerian frame of reference of most conventional Computational
Fluid Dynamics codes and has been coupled with Brown’s Vorticity Transport Model. Verification of the
predictions of the coupled model against experimental data for particulate entrainment and transport in
the flow around a model rotor are encouraging. An application of the coupled model to analyzing the
differences in the geometry and extent of the dust clouds that are produced by single main rotor and
tandem-rotor configurations as they decelerate to land has shown that the location of the ground vortex
and the size of any regions of recirculatory flow, should they exist, play a primary role in governing the
extent of the dust cloud that is created by the helicopter
Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations
A benchmark ab initio and density functional (DFT) study has been carried out
on the electron affinities of the first- and second-row atoms. The ab initio
study involves basis sets of and quality, extrapolations to
the 1-particle basis set limit, and a combination of the CCSD(T), CCSDT, and
full CI electron correlation methods. Scalar relativistic and spin-orbit
coupling effects were taken into account. On average, the best ab initio
results agree to better than 0.001 eV with the most recent experimental
results. Correcting for imperfections in the CCSD(T) method improves the mean
absolute error by an order of magnitude, while for accurate results on the
second-row atoms inclusion of relativistic corrections is essential. The latter
are significantly overestimated at the SCF level; for accurate spin-orbit
splitting constants of second-row atoms inclusion of (2s,2p) correlation is
essential. In the DFT calculations it is found that results for the 1st-row
atoms are very sensitive to the exchange functional, while those for second-row
atoms are rather more sensitive to the correlation functional. While the LYP
correlation functional works best for first-row atoms, its PW91 counterpart
appears to be preferable for second-row atoms. Among ``pure DFT'' (nonhybrid)
functionals, G96PW91 (Gill 1996 exchange combined with Perdew-Wang 1991
correlation) puts in the best overall performance. The best results overall are
obtained with the 1-parameter hybrid modified Perdew-Wang (mPW1) exchange
functionals of Adamo and Barone [J. Chem. Phys. {\bf 108}, 664 (1998)], with
mPW1LYP yielding the best results for first-row, and mPW1PW91 for second-row
atoms. Indications exist that a hybrid of the type mPW1LYP +
mPW1PW91 yields better results than either of the constituent functionals.Comment: Phys. Rev. A, in press (revised version, review of issues concerning
DFT and electron affinities added
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
The structure of liquid water at ambient conditions is studied in ab initio
molecular dynamics simulations using van der Waals (vdW) density-functional
theory, i.e. using the new exchange-correlation functionals optPBE-vdW and
vdW-DF2. Inclusion of the more isotropic vdW interactions counteracts highly
directional hydrogen-bonds, which are enhanced by standard functionals. This
brings about a softening of the microscopic structure of water, as seen from
the broadening of angular distribution functions and, in particular, from the
much lower and broader first peak in the oxygen-oxygen pair-correlation
function (PCF), indicating loss of structure in the outer solvation shells. In
combination with softer non-local correlation terms, as in the new
parameterization of vdW-DF, inclusion of vdW interactions is shown to shift the
balance of resulting structures from open tetrahedral to more close-packed. The
resulting O-O PCF shows some resemblance with experiment for high-density water
(A. K. Soper and M. A. Ricci, Phys. Rev. Lett., 84:2881, 2000), but not
directly with experiment for ambient water. However, an O-O PCF consisting of a
linear combination of 70% from vdW-DF2 and 30% from experiment on low-density
liquid water reproduces near-quantitatively the experimental O-O PCF for
ambient water, indicating consistency with a two-liquid model with fluctuations
between high- and low-density regions
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