6,743 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
A resonance without resonance: scrutinizing the diphoton excess at 750 GeV
Motivated by the recent diphoton excesses reported by both ATLAS and CMS
collaborations, we suggest that a new heavy spinless particle is produced in
gluon fusion at the LHC and decays to a couple of lighter pseudoscalars which
then decay to photons. The new resonances could arise from a new strongly
interacting sector and couple to Standard Model gauge bosons only via the
corresponding Wess-Zumino-Witten anomaly. We present a detailed recast of the
newest 13 TeV data from ATLAS and CMS together with the 8 TeV data to scan the
consistency of the parameter space for those resonances.Comment: 8 pages, 4 figures, extended discussion of underlying models, new
plots with varying mass of the heavy scalar, to appear in PL
On the Possibility of Quantum Gravity Effects at Astrophysical Scales
The nonperturbative renormalization group flow of Quantum Einstein Gravity
(QEG) is reviewed. It is argued that at large distances there could be strong
renormalization effects, including a scale dependence of Newton's constant,
which mimic the presence of dark matter at galactic and cosmological scales.Comment: LaTeX, 18 pages, 4 figures. Invited contribution to the Int. J. Mod.
Phys. D special issue on dark matter and dark energ
Is Quantum Einstein Gravity Nonperturbatively Renormalizable?
We find considerable evidence supporting the conjecture that four-dimensional
Quantum Einstein Gravity is ``asymptotically safe'' in Weinberg's sense. This
would mean that the theory is likely to be nonperturbatively renormalizable and
thus could be considered a fundamental (rather than merely effective) theory
which is mathematically consistent and predictive down to arbitrarily small
length scales. For a truncated version of the exact flow equation of the
effective average action we establish the existence of a non-Gaussian
renormalization group fixed point which is suitable for the construction of a
nonperturbative infinite cutoff-limit. The truncation ansatz includes the
Einstein-Hilbert action and a higher derivative term.Comment: 18 pages, latex, 3 figure
Spacetime Structure of an Evaporating Black Hole in Quantum Gravity
The impact of the leading quantum gravity effects on the dynamics of the
Hawking evaporation process of a black hole is investigated. Its spacetime
structure is described by a renormalization group improved Vaidya metric. Its
event horizon, apparent horizon, and timelike limit surface are obtained taking
the scale dependence of Newton's constant into account. The emergence of a
quantum ergosphere is discussed. The final state of the evaporation process is
a cold, Planck size remnant.Comment: 23 pages, BibTeX, revtex4, 7 figure
The V3, V4 and V6 bands of formaldehyde: A spectral catalog from 900 cm(-1) to 1580 cm(-1)
The results of a complete high resolution study of the three vibration-rotation bands v sub 3, v sub 4, and V sub 6 using both TDLs and FT-IR spectroscopy are presented. The reults are given in terms of a table of over 8000 predicted transition frequencies and strengths. A plot of the predicted and calculated spectra is shown. Over 3000 transitions were assigned and used in the simultaneous analysis of the three bands. The simultaneous fit permitted a rigorous study of Coriolis and other type iterations among bands yielding improved molecular constants. Line intensities of 28 transitions measured by a TDL and 20 transitions from FTS data were used, along with the eigenvectors from the frequency fitting, in a least squares analysis to evaluate the band strengths
Interplay between nanometer-scale strain variations and externally applied strain in graphene
We present a molecular modeling study analyzing nanometer-scale strain
variations in graphene as a function of externally applied tensile strain. We
consider two different mechanisms that could underlie nanometer-scale strain
variations: static perturbations from lattice imperfections of an underlying
substrate and thermal fluctuations. For both cases we observe a decrease in the
out-of-plane atomic displacements with increasing strain, which is accompanied
by an increase in the in-plane displacements. Reflecting the non-linear elastic
properties of graphene, both trends together yield a non-monotonic variation of
the total displacements with increasing tensile strain. This variation allows
to test the role of nanometer-scale strain variations in limiting the carrier
mobility of high-quality graphene samples
Running Gauge Coupling in Asymptotically Safe Quantum Gravity
We investigate the non-perturbative renormalization group behavior of the
gauge coupling constant using a truncated form of the functional flow equation
for the effective average action of the Yang-Mills-gravity system. We find a
non-zero quantum gravity correction to the standard Yang-Mills beta function
which has the same sign as the gauge boson contribution. Our results fit into
the picture according to which Quantum Einstein Gravity (QEG) is asymptotically
safe, with a vanishing gauge coupling constant at the non-trivial fixed point.Comment: 27 page
Directional gene flow and ecological separation in Yersinia enterocolitica
Yersinia enterocolitica is a common cause of food-borne gastroenteritis worldwide. Recent work defining the phylogeny of the genus Yersinia subdivided Y. enterocolitica into six distinct phylogroups. Here, we provide detailed analyses of the evolutionary processes leading to the emergence of these phylogroups. The dominant phylogroups isolated from human infections, PG3–5, show very little diversity at the sequence level, but do present marked patterns of gain and loss of functions, including those involved in pathogenicity and metabolism, including the acquisition of phylogroup-specific O-antigen loci. We tracked gene flow across the species in the core and accessory genome, and show that the non-pathogenic PG1 strains act as a reservoir for diversity, frequently acting as donors in recombination events. Analysis of the core and accessory genome also suggested that the different Y. enterocolitica phylogroups may be ecologically separated, in contrast to the long-held belief of common shared ecological niches across the Y. enterocolitica species
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