33,829 research outputs found
kmos: A lattice kinetic Monte Carlo framework
Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for
microkinetic modeling in heterogeneous catalysis and other materials
applications. Systems, where site-specificity of all elementary reactions
allows a mapping onto a lattice of discrete active sites, can be addressed
within the particularly efficient lattice kMC approach. To this end we describe
the versatile kmos software package, which offers a most user-friendly
implementation, execution, and evaluation of lattice kMC models of arbitrary
complexity in one- to three-dimensional lattice systems, involving multiple
active sites in periodic or aperiodic arrangements, as well as site-resolved
pairwise and higher-order lateral interactions. Conceptually, kmos achieves a
maximum runtime performance which is essentially independent of lattice size by
generating code for the efficiency-determining local update of available events
that is optimized for a defined kMC model. For this model definition and the
control of all runtime and evaluation aspects kmos offers a high-level
application programming interface. Usage proceeds interactively, via scripts,
or a graphical user interface, which visualizes the model geometry, the lattice
occupations and rates of selected elementary reactions, while allowing
on-the-fly changes of simulation parameters. We demonstrate the performance and
scaling of kmos with the application to kMC models for surface catalytic
processes, where for given operation conditions (temperature and partial
pressures of all reactants) central simulation outcomes are catalytic activity
and selectivities, surface composition, and mechanistic insight into the
occurrence of individual elementary processes in the reaction network.Comment: 21 pages, 12 figure
Reweighting towards the chiral limit
We propose to perform fully dynamical simulations at small quark masses by
reweighting in the quark mass. This approach avoids some of the technical
difficulties associated with direct simulations at very small quark masses. We
calculate the weight factors stochastically, using determinant breakup and low
mode projection to reduce the statistical fluctuations. We find that the weight
factors fluctuate only moderately on nHYP smeared dynamical Wilson-clover
ensembles, and we could successfully reweight 16^4, (1.85fm)^4 volume
configurations from m_q = 20MeV to m_q = 5MeV quark masses, reaching the
epsilon-regime. We illustrate the strength of the method by calculating the low
energy constant F from the epsilon-regime pseudo-scalar correlator.Comment: 17 pages, 8 figure
Fracture strength and Young's modulus of ZnO nanowires
The fracture strength of ZnO nanowires vertically grown on sapphire
substrates was measured in tensile and bending experiments. Nanowires with
diameters between 60 and 310 nm and a typical length of 2 um were manipulated
with an atomic force microscopy tip mounted on a nanomanipulator inside a
scanning electron microscope. The fracture strain of (7.7 +- 0.8)% measured in
the bending test was found close to the theoretical limit of 10% and revealed a
strength about twice as high as in the tensile test. From the tensile
experiments the Young's modulus could be measured to be within 30% of that of
bulk ZnO, contrary to the lower values found in literature.Comment: 5 pages, 3 figures, 1 tabl
An investigation of the aerodynamic characteristics of a new general aviation airfoil in flight
A low speed airfoil, the GA(W)-2, - a 13% thickness to chord ratio airfoil was evaluated. The wing of a Beech Sundowner was modified at by adding balsa ribs and covered with aluminum skin, to alter the existing airfoil shape to that of the GA(W)-2 airfoil. The aircraft was flown in a flight test program that gathered wing surface pressures and wake data from which the lift drag, and pitching moment of the airfoil could be determined. After the base line performance of the airfoil was measured, the drag due to surface irregularities such as steps, rivets and surface waviness was determined. The potential reduction of drag through the use of surface coatings such as KAPTON was also investigated
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Electronic state spectroscopy of C<sub>2</sub>Cl<sub>4</sub>
The VUV spectrum of C2Cl4 is reported in the energy range 3.8-10.8 eV (325-115 nm). Several photoabsorption features are observed for the first time, including a very weak low-lying band which is provisionally attributed to a π → π* triplet transition. Recent ab initio calculations of the molecule’s electronic transitions [Arulmozhiraja et al. J. Chem. Phys. 129 (2008) 174506] provide the basis for the present assignments below 8.5 eV. An extended ndπ series is proposed to account for several higher-energy Rydberg bands. The identification of vibrational structure, dominated by symmetric C=C and CCl2 stretching in excitations from the HOMO, largely agrees with previous spectroscopic studies. The present absolute photoabsorption cross sections cover a wider energy range than the previous measurements and are used to calculate UV photolysis lifetimes of this aeronomic molecule at altitudes between 20 and 50 km
Suppression of spin-pumping by a MgO tunnel-barrier
Spin-pumping generates pure spin currents in normal metals at the ferromagnet
(F)/normal metal (N) interface. The efficiency of spin-pumping is given by the
spin mixing conductance, which depends on N and the F/N interface. We directly
study the spin-pumping through an MgO tunnel-barrier using the inverse spin
Hall effect, which couples spin and charge currents and provides a direct
electrical detection of spin currents in the normal metal. We find that
spin-pumping is suppressed by the tunnel-barrier, which is contrary to recent
studies that suggest that the spin mixing conductance can be enhanced by a
tunnel-barrier inserted at the interface
Spiral vortices traveling between two rotating defects in the Taylor-Couette system
Numerical calculations of vortex flows in Taylor-Couette systems with counter
rotating cylinders are presented. The full, time dependent Navier-Stokes
equations are solved with a combination of a finite difference and a Galerkin
method. Annular gaps of radius ratio and of several heights are
simulated. They are closed by nonrotating lids that produce localized Ekman
vortices in their vicinity and that prevent axial phase propagation of spiral
vortices. Existence and spatio temporal properties of rotating defects, of
modulated Ekman vortices, and of the spiral vortex structures in the bulk are
elucidated in quantitative detail.Comment: 9 pages, 9 figure
Computational Complexity of Synchronization under Regular Commutative Constraints
Here we study the computational complexity of the constrained synchronization
problem for the class of regular commutative constraint languages. Utilizing a
vector representation of regular commutative constraint languages, we give a
full classification of the computational complexity of the constraint
synchronization problem. Depending on the constraint language, our problem
becomes PSPACE-complete, NP-complete or polynomial time solvable. In addition,
we derive a polynomial time decision procedure for the complexity of the
constraint synchronization problem, given some constraint automaton accepting a
commutative language as input.Comment: Published in COCOON 2020 (The 26th International Computing and
Combinatorics Conference); 2nd version is update of the published version and
1st version; both contain a minor error, the assumption of maximality in the
NP-c and PSPACE-c results (propositions 5 & 6) is missing, and of
incomparability of the vectors in main theorem; fixed in this version. See
(new) discussion after main theore
Surface spin flip probability of mesoscopic Ag wires
Spin relaxation in mesoscopic Ag wires in the diffusive transport regime is
studied via nonlocal spin valve and Hanle effect measurements performed on
permalloy/Ag lateral spin valves. The ratio between momentum and spin
relaxation times is not constant at low temperatures. This can be explained
with the Elliott-Yafet spin relaxation mechanism by considering the momentum
surface relaxation time as being temperature dependent. We present a model to
separately determine spin flip probabilities for phonon, impurity and surface
scattering and find that the spin flip probability is highest for surface
scattering.Comment: 5 pages, 4 figure
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