15,440 research outputs found
Ten-dimensional wave packet simulations of methane scattering
We present results of wavepacket simulations of scattering of an oriented
methane molecule from a flat surface including all nine internal vibrations. At
a translational energy up to 96 kJ/mol we find that the scattering is almost
completely elastic. Vibrational excitations when the molecule hits the surface
and the corresponding deformation depend on generic features of the potential
energy surface. In particular, our simulation indicate that for methane to
dissociate the interaction of the molecule with the surface should lead to an
elongated equilibrium C--H bond length close to the surface.Comment: RevTeX 15 pages, 3 eps figures: This article may be found at
http://link.aip.org/link/?jcp/109/1966
Finite-Size Scaling of Vector and Axial Current Correlators
Using quenched chiral perturbation theory, we compute the long-distance
behaviour of two-point functions of flavour non-singlet axial and vector
currents in a finite volume, for small quark masses, and at a fixed gauge-field
topology. We also present the corresponding predictions for the unquenched
theory at fixed topology. These results can in principle be used to measure the
low-energy constants of the chiral Lagrangian, from lattice simulations in
volumes much smaller than one pion Compton wavelength. We show that quenching
has a dramatic effect on the vector correlator, which is argued to vanish to
all orders, while the axial correlator appears to be a robust observable only
moderately sensitive to quenching.Comment: version to appear in NP
The eta' meson from lattice QCD
We study the flavour singlet pseudoscalar mesons from first principles using
lattice QCD. With N_f=2 flavours of light quark, this is the so-called eta_2
meson and we discuss the phenomenological status of this. Using maximally
twisted-mass lattice QCD, we extract the mass of the eta_2 meson at two values
of the lattice spacing for lighter quarks than previously discussed in the
literature. We are able to estimate the mass value in the limit of light quarks
with their physical masses.Comment: 16 pages: version accepted for publicatio
Structural and Magnetic Properties of Trigonal Iron
First principles calculations of the electronic structure of trigonal iron
were performed using density function theory. The results are used to predict
lattice spacings, magnetic moments and elastic properties; these are in good
agreement with experiment for both the bcc and fcc structures. We find however,
that in extracting these quantities great care must be taken in interpreting
numerical fits to the calculated total energies. In addition, the results for
bulk iron give insight into the properties of thin iron films. Thin films grown
on substrates with mismatched lattice constants often have non-cubic symmetry.
If they are thicker than a few monolayers their electronic structure is similar
to a bulk material with an appropriately distorted geometry, as in our trigonal
calculations. We recast our bulk results in terms of an iron film grown on the
(111) surface of an fcc substrate, and find the predicted strain energies and
moments accurately reflect the trends for iron growth on a variety of
substrates.Comment: 11 pages, RevTeX,4 tar'd,compressed, uuencoded Postscript figure
Regulation of organic anion transport in the liver.
In several liver diseases the biliary transport is disturbed, resulting in, for example, jaundice and cholestasis. Many of these symptoms can be attributed to altered regulation of hepatic transporters. Organic anion transport, mediated by the canalicular multispecific organic anion transporter (cmoat), has been extensively studied. The regulation of intracellular vesicular sorting of cmoat by protein kinase C and protein kinase A, and the regulation of cmoat-mediated transport in endotoxemic liver disease, have been examined. The discovery that the multidrug resistance protein (MRP), responsible for multidrug resistance in cancers, transports similar substrates as cmoat led to the cloning of a MRP homologue from rat liver, named mrp2. Mrp2 turned out to be identical to cmoat. At present there is evidence that at least two mrp's are present in hepatocytes, the original mrp (mrp1) on the lateral membrane, and mrp2 (cmoat) on the canalicular membrane. The expression of mrp1 and mrp2 in hepatocytes appears to be cell-cycle-dependent and regulated in a reciprocal fashion. These findings show that biliary transport of organic anions and possibly other canalicular transport is influenced by the entry of hepatocytes into the cell cycle. The cloning of the gene for cmoat opens up new possibilities to study the regulation of hepatic organic anion transport
Multi-scale strain-stiffening of semiflexible bundle networks
Bundles of polymer filaments are responsible for the rich and unique
mechanical behaviors of many biomaterials, including cells and extracellular
matrices. In fibrin biopolymers, whose nonlinear elastic properties are crucial
for normal blood clotting, protofibrils self-assemble and bundle to form
networks of semiflexible fibers. Here we show that the extraordinary
strain-stiffening response of fibrin networks is a direct reflection of the
hierarchical architecture of the fibrin fibers. We measure the rheology of
networks of unbundled protofibrils and find excellent agreement with an affine
model of extensible wormlike polymers. By direct comparison with these data, we
show that physiological fibrin networks composed of thick fibers can be modeled
as networks of tight protofibril bundles. We demonstrate that the tightness of
coupling between protofibrils in the fibers can be tuned by the degree of
enzymatic intermolecular crosslinking by the coagulation Factor XIII.
Furthermore, at high stress, the protofibrils contribute independently to the
network elasticity, which may reflect a decoupling of the tight bundle
structure. The hierarchical architecture of fibrin fibers can thus account for
the nonlinearity and enormous elastic resilience characteristic of blood clots.Comment: 27 pages including 8 figures and Supplementary Dat
Epidemic spreading with immunization and mutations
The spreading of infectious diseases with and without immunization of
individuals can be modeled by stochastic processes that exhibit a transition
between an active phase of epidemic spreading and an absorbing phase, where the
disease dies out. In nature, however, the transmitted pathogen may also mutate,
weakening the effect of immunization. In order to study the influence of
mutations, we introduce a model that mimics epidemic spreading with
immunization and mutations. The model exhibits a line of continuous phase
transitions and includes the general epidemic process (GEP) and directed
percolation (DP) as special cases. Restricting to perfect immunization in two
spatial dimensions we analyze the phase diagram and study the scaling behavior
along the phase transition line as well as in the vicinity of the GEP point. We
show that mutations lead generically to a crossover from the GEP to DP. Using
standard scaling arguments we also predict the form of the phase transition
line close to the GEP point. It turns out that the protection gained by
immunization is vitally decreased by the occurrence of mutations.Comment: 9 pages, 13 figure
Numerical stability of the AA evolution system compared to the ADM and BSSN systems
We explore the numerical stability properties of an evolution system
suggested by Alekseenko and Arnold. We examine its behavior on a set of
standardized testbeds, and we evolve a single black hole with different gauges.
Based on a comparison with two other evolution systems with well-known
properties, we discuss some of the strengths and limitations of such simple
tests in predicting numerical stability in general.Comment: 16 pages, 12 figure
Benchmarking computer platforms for lattice QCD applications
We define a benchmark suite for lattice QCD and report on benchmark results
from several computer platforms. The platforms considered are apeNEXT, CRAY
T3E, Hitachi SR8000, IBM p690, PC-Clusters, and QCDOC.Comment: 3 pages, Lattice03, machines and algorithm
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