117 research outputs found
Ab initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters
The ground state geometries of some small clusters have been obtained via ab
initio molecular dynamical simulations by employing density based energy
functionals. The approximate kinetic energy functionals that have been employed
are the standard Thomas-Fermi along with the Weizsacker correction
and a combination . It is shown that the functional
involving gives superior charge densities and bondlengths over the
standard functional. Apart from dimers and trimers of Na, Mg, Al, Li, Si,
equilibrium geometries for and clusters have also
been reported. For all the clusters investigated, the method yields the ground
state geometries with the correct symmetries with bondlengths within 5\% when
compared with the corresponding results obtained via full orbital based
Kohn-Sham method. The method is fast and a promising one to study the ground
state geometries of large clusters.Comment: 15 pages, 3 PS figure
Effect of hydrogen on ground state structures of small silicon clusters
We present results for ground state structures of small SiH (2 \leq
\emph{n} \leq 10) clusters using the Car-Parrinello molecular dynamics. In
particular, we focus on how the addition of a hydrogen atom affects the ground
state geometry, total energy and the first excited electronic level gap of an
Si cluster. We discuss the nature of bonding of hydrogen in these
clusters. We find that hydrogen bonds with two silicon atoms only in SiH,
SiH and SiH clusters, while in other clusters (i.e. SiH,
SiH, SiH, SiH, SiH and SiH) hydrogen is bonded
to only one silicon atom. Also in the case of a compact and closed silicon
cluster hydrogen bonds to the cluster from outside. We find that the first
excited electronic level gap of Si and SiH fluctuates as a function
of size and this may provide a first principles basis for the short-range
potential fluctuations in hydrogenated amorphous silicon. Our results show that
the addition of a single hydrogen can cause large changes in the electronic
structure of a silicon cluster, though the geometry is not much affected. Our
calculation of the lowest energy fragmentation products of SiH clusters
shows that hydrogen is easily removed from SiH clusters.Comment: one latex file named script.tex including table and figure caption.
Six postscript figure files. figure_1a.ps and figure_1b.ps are files
representing Fig. 1 in the main tex
Out of Equilibrium Thermal Field Theories - Finite Time after Switching on the Interaction - Wigner Transforms of Projected Functions
We study out of equilibrium thermal field theories with switching on the
interaction occurring at finite time using the Wigner transforms (in relative
space-time) of two-point functions.
For two-point functions we define the concept of projected function: it is
zero if any of times refers to the time before switching on the interaction,
otherwise it depends only on the relative coordinates. This definition includes
bare propagators, one-loop self-energies, etc. For the infinite-average-time
limit of the Wigner transforms of projected functions we define the analyticity
assumptions: (1) The function of energy is analytic above (below) the real
axis. (2) The function goes to zero as the absolute value of energy approaches
infinity in the upper (lower) semiplane.
Without use of the gradient expansion, we obtain the convolution product of
projected functions. We sum the Schwinger-Dyson series in closed form. In the
calculation of the Keldysh component (both, resummed and single self-energy
insertion approximation) contributions appear which are not the Wigner
transforms of projected functions, signaling the limitations of the method.
In the Feynman diagrams there is no explicit energy conservation at vertices,
there is an overall energy-smearing factor taking care of the uncertainty
relations.
The relation between the theories with the Keldysh time path and with the
finite time path enables one to rederive the results, such as the cancellation
of pinching, collinear, and infrared singularities, hard thermal loop
resummation, etc.Comment: 23 pages + 1 figure, Latex, corrected version, improved presentation,
version accepted for publication in Phys. Rev.
Nuclear Clusters as a Probe for Expansion Flow in Heavy Ion Reactions at 10-15AGeV
A phase space coalescence description based on the Wigner-function method for
cluster formation in relativistic nucleus-nucleus collisions is presented. The
momentum distributions of nuclear clusters d,t and He are predicted for central
Au(11.6AGeV)Au and Si(14.6AGeV)Si reactions in the framework of the RQMD
transport approach. Transverse expansion leads to a strong shoulder-arm shape
and different inverse slope parameters in the transverse spectra of nuclear
clusters deviating markedly from thermal distributions. A clear ``bounce-off''
event shape is seen: the averaged transverse flow velocities in the reaction
plane are for clusters larger than for protons. The cluster yields
--particularly at low at midrapidities-- and the in-plane (anti)flow of
clusters and pions change if suitably strong baryon potential interactions are
included. This allows to study the transient pressure at high density via the
event shape analysis of nucleons, nucleon clusters and other hadrons.Comment: 38 pages, 9 figures, LaTeX type, eps used, subm. to Phys. Rev.
Quantum Tunneling in the Wigner Representation
Time dependence for barrier penetration is considered in the phase space. An
asymptotic phase-space propagator for nonrelativistic scattering on a one -
dimensional barrier is constructed. The propagator has a form universal for
various initial state preparations and local potential barriers. It is
manifestly causal and includes time-lag effects and quantum spreading. Specific
features of quantum dynamics which disappear in the standard semi-classical
approximation are revealed. The propagator may be applied to calculation of the
final momentum and coordinate distributions, for particles transmitted through
or reflected from the potential barrier, as well as for elucidating the
tunneling time problem.Comment: 18 pages, LATEX, no figure
Program for expectant and new mothers: a population-based study of participation
<p>Abstract</p> <p>Background</p> <p>The Manitoba Healthy Baby Program is aimed at promoting pre- and perinatal health and includes two components: 1) prenatal income supplement; 2) community support programs. The goal of this research was to determine the uptake of these components by target groups.</p> <p>Methods</p> <p>Data on participation in each of the two program components were linked to data on all hospital births in Manitoba between 2004/05 through 2007/08. Descriptive analyses of participation by maternal characteristics were produced. Logistic regression analyses were conducted to identify factors associated with participation in the two programs. Separate regressions were run for two groups of women giving birth during the study period: 1) total population; 2) those receiving provincial income assistance during the prenatal period.</p> <p>Results</p> <p>Almost 30% of women giving birth in Manitoba received the Healthy Baby prenatal income supplement, whereas only 12.6% participated in any community support programs. Over one quarter (26.4%) of pregnant women on income assistance did not apply for and receive the prenatal income supplement, despite all being eligible for it. Furthermore, 77.8% of women on income assistance did not participate in community support programs. Factors associated with both receipt of the prenatal benefit and participation in community support programs included lower SES, receipt of income assistance, obtaining adequate prenatal care, having completed high school and having depressive symptoms. Having more previous births was associated with higher odds of receiving the prenatal benefit, but lower odds of attending community support programs. Being married was associated with lower odds of receiving the prenatal benefit but higher odds of participating in community support programs.</p> <p>Conclusions</p> <p>Although uptake of the Healthy Baby program in Manitoba is greater for women in groups at risk for poorer perinatal outcomes, a substantial number of women eligible for this program are not receiving it; efforts to reach these women should be enhanced.</p
Low dose cranial irradiation-induced cerebrovascular damage is reversible in mice
BACKGROUND:
High-dose radiation-induced blood-brain barrier breakdown contributes to acute radiation toxicity syndrome and delayed brain injury, but there are few data on the effects of low dose cranial irradiation. Our goal was to measure blood-brain barrier changes after low (0.1 Gy), moderate (2 Gy) and high (10 Gy) dose irradiation under in vivo and in vitro conditions.
METHODOLOGY:
Cranial irradiation was performed on 10-day-old and 10-week-old mice. Blood-brain barrier permeability for Evans blue, body weight and number of peripheral mononuclear and circulating endothelial progenitor cells were evaluated 1, 4 and 26 weeks postirradiation. Barrier properties of primary mouse brain endothelial cells co-cultured with glial cells were determined by measurement of resistance and permeability for marker molecules and staining for interendothelial junctions. Endothelial senescence was determined by senescence associated ÎČ-galactosidase staining.
PRINCIPLE FINDINGS:
Extravasation of Evans blue increased in cerebrum and cerebellum in adult mice 1 week and in infant mice 4 weeks postirradiation at all treatment doses. Head irradiation with 10 Gy decreased body weight. The number of circulating endothelial progenitor cells in blood was decreased 1 day after irradiation with 0.1 and 2 Gy. Increase in the permeability of cultured brain endothelial monolayers for fluorescein and albumin was time- and radiation dose dependent and accompanied by changes in junctional immunostaining for claudin-5, ZO-1 and ÎČ-catenin. The number of cultured brain endothelial and glial cells decreased from third day of postirradiation and senescence in endothelial cells increased at 2 and 10 Gy.
CONCLUSION:
Not only high but low and moderate doses of cranial irradiation increase permeability of cerebral vessels in mice, but this effect is reversible by 6 months. In-vitro experiments suggest that irradiation changes junctional morphology, decreases cell number and causes senescence in brain endothelial cells
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