6,020 research outputs found
Polarization and Charge Transfer in the Hydration of Chloride Ions
A theoretical study of the structural and electronic properties of the
chloride ion and water molecules in the first hydration shell is presented. The
calculations are performed on an ensemble of configurations obtained from
molecular dynamics simulations of a single chloride ion in bulk water. The
simulations utilize the polarizable AMOEBA force field for trajectory
generation, and MP2-level calculations are performed to examine the electronic
structure properties of the ions and surrounding waters in the external field
of more distant waters. The ChelpG method is employed to explore the effective
charges and dipoles on the chloride ions and first-shell waters. The Quantum
Theory of Atoms in Molecules (QTAIM) is further utilized to examine charge
transfer from the anion to surrounding water molecules.
From the QTAIM analysis, 0.2 elementary charges are transferred from the ion
to the first-shell water molecules. The default AMOEBA model overestimates the
average dipole moment magnitude of the ion compared with the estimated quantum
mechanical value. The average magnitude of the dipole moment of the water
molecules in the first shell treated at the MP2 level, with the more distant
waters handled with an AMOEBA effective charge model, is 2.67 D. This value is
close to the AMOEBA result for first-shell waters (2.72 D) and is slightly
reduced from the bulk AMOEBA value (2.78 D). The magnitude of the dipole moment
of the water molecules in the first solvation shell is most strongly affected
by the local water-water interactions and hydrogen bonds with the second
solvation shell, rather than by interactions with the ion.Comment: Slight revision, in press at J. Chem. Phy
Regression of murine lung tumors by the let-7 microRNA.
MicroRNAs (miRNAs) have recently emerged as an important new class of cellular regulators that control various cellular processes and are implicated in human diseases, including cancer. Here, we show that loss of let-7 function enhances lung tumor formation in vivo, strongly supporting the hypothesis that let-7 is a tumor suppressor. Moreover, we report that exogenous delivery of let-7 to established tumors in mouse models of non-small-cell lung cancer (NSCLC) significantly reduces the tumor burden. These results demonstrate the therapeutic potential of let-7 in NSCLC and point to miRNA replacement therapy as a promising approach in cancer treatment
Development of a new laser Doppler velocimeter for the Ames High Reynolds Channel No. 2
A new two-channel laser Doppler velocimeter developed for the Ames High Reynolds Channel No. 2 is described. Design features required for the satisfactory operation of the optical system in the channel environment are discussed. Fiber optics are used to transmit the megahertz Doppler signal to the photodetectors located outside the channel pressure vessel, and provision is made to isolate the optical system from pressure and thermal strain effects. Computer-controlled scanning mirrors are used to position the laser beams in the channel flow. Techniques used to seed the flow with 0.5-micron-diam polystyrene spheres avoiding deposition on the test-section windows and porous boundary-layer removal panels are described. Preliminary results are presented with a discussion of several of the factors affecting accuracy
Understanding the Clean Interface between Covalent Si and Ionic Al2O3
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3
heterointerface are investigated by first principles total energy calculations
combined with a newly developed "modified basin-hopping" method. It is found
that all interface Si atoms are fourfold coordinated due to the formation of
Si-O and unexpected covalent Si-Al bonds in the new abrupt interface model. And
the interface has perfect electronic properties in that the unpassivated
interface has a large LDA band gap and no gap levels. These results show that
it is possible to have clean semiconductor-oxide interfaces
Unanticipated proximity behavior in ferromagnet-superconductor heterostructures with controlled magnetic noncollinearity
Magnetization noncollinearity in ferromagnet-superconductor (F/S)
heterostructures is expected to enhance the superconducting transition
temperature (Tc) according to the domain-wall superconductivity theory, or to
suppress Tc when spin-triplet Cooper pairs are explicitly considered. We study
the proximity effect in F/S structures where the F layer is a Sm-Co/Py
exchange-spring bilayer and the S layer is Nb. The exchange-spring contains a
single, controllable and quantifiable domain wall in the Py layer. We observe
an enhancement of superconductivity that is nonmonotonic as the Py domain wall
is increasingly twisted via rotating a magnetic field, different from
theoretical predictions. We have excluded magnetic fields and vortex motion as
the source of the nonmonotonic behavior. This unanticipated proximity behavior
suggests that new physics is yet to be captured in the theoretical treatments
of F/S systems containing noncollinear magnetization.Comment: 17 pages, 4 figures. Physical Review Letters in pres
Fully-dynamic Approximation of Betweenness Centrality
Betweenness is a well-known centrality measure that ranks the nodes of a
network according to their participation in shortest paths. Since an exact
computation is prohibitive in large networks, several approximation algorithms
have been proposed. Besides that, recent years have seen the publication of
dynamic algorithms for efficient recomputation of betweenness in evolving
networks. In previous work we proposed the first semi-dynamic algorithms that
recompute an approximation of betweenness in connected graphs after batches of
edge insertions.
In this paper we propose the first fully-dynamic approximation algorithms
(for weighted and unweighted undirected graphs that need not to be connected)
with a provable guarantee on the maximum approximation error. The transfer to
fully-dynamic and disconnected graphs implies additional algorithmic problems
that could be of independent interest. In particular, we propose a new upper
bound on the vertex diameter for weighted undirected graphs. For both weighted
and unweighted graphs, we also propose the first fully-dynamic algorithms that
keep track of such upper bound. In addition, we extend our former algorithm for
semi-dynamic BFS to batches of both edge insertions and deletions.
Using approximation, our algorithms are the first to make in-memory
computation of betweenness in fully-dynamic networks with millions of edges
feasible. Our experiments show that they can achieve substantial speedups
compared to recomputation, up to several orders of magnitude
The effect of Coulomb interaction at ferromagnetic-paramagnetic metallic perovskite junctions
We study the effect of Coulomb interactions in transition metal oxides
junctions. In this paper we analyze charge transfer at the interface of a three
layer ferromagnetic-paramagnetic-ferromagnetic metallic oxide system. We choose
a charge model considering a few atomic planes within each layer and obtain
results for the magnetic coupling between the ferromagnetic layers. For large
number of planes in the paramagnetic spacer we find that the coupling
oscillates with the same period as in RKKY but the amplitude is sensitive to
the Coulomb energy. At small spacer thickness however, large differences may
appear as function of : the number of electrons per atom in the ferromagnetics
and paramagnetics materials, the dielectric constant at each component, and the
charge defects at the interface plane emphasizing the effects of charge
transfer.Comment: tex file and 7 figure
The local electronic structure of alpha-Li3N
New theoretical and experimental investigation of the occupied and unoccupied
local electronic density of states (DOS) are reported for alpha-Li3N. Band
structure and density functional theory calculations confirm the absence of
covalent bonding character. However, real-space full-multiple-scattering
(RSFMS) calculations of the occupied local DOS finds less extreme nominal
valences than have previously been proposed. Nonresonant inelastic x-ray
scattering (NRIXS), RSFMS calculations, and calculations based on the
Bethe-Salpeter equation are used to characterize the unoccupied electronic
final states local to both the Li and N sites. There is good agreement between
experiment and theory. Throughout the Li 1s near-edge region, both experiment
and theory find strong similarities in the s- and p-type components of the
unoccupied local final density of states projected onto an orbital angular
momentum basis (l-DOS). An unexpected, significant correspondence exists
between the near-edge spectra for the Li 1s and N 1s initial states. We argue
that both spectra are sampling essentially the same final density of states due
to the combination of long core-hole lifetimes, long photoelectron lifetimes,
and the fact that orbital angular momentum is the same for all relevant initial
states. Such considerations may be generically applicable for low atomic number
compounds.Comment: 34 pages, 7 figures, 1 tabl
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