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

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

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

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

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

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