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

KWISP: an ultra-sensitive force sensor for the Dark Energy sector

An ultra-sensitive opto-mechanical force sensor has been built and tested in the optics laboratory at INFN Trieste. Its application to experiments in the Dark Energy sector, such as those for Chameleon-type WISPs, is particularly attractive, as it enables a search for their direct coupling to matter. We present here the main characteristics and the absolute force calibration of the KWISP (Kinetic WISP detection) sensor. It is based on a thin Si3N4 micro-membrane placed inside a Fabry-Perot optical cavity. By monitoring the cavity characteristic frequencies it is possible to detect the tiny membrane displacements caused by an applied force. Far from the mechanical resonant frequency of the membrane, the measured force sensitivity is 5.0e-14 N/sqrt(Hz), corresponding to a displacement sensitivity of 2.5e-15 m/sqrt(Hz), while near resonance the sensitivity is 1.5e-14 N/sqrt(Hz), reaching the estimated thermal limit, or, in terms of displacement, 7.5e-16 N/sqrt(Hz). These displacement sensitivities are comparable to those that can be achieved by large interferometric gravitational wave detectors.Comment: 9 pages, 8 figures in colo

Differential regulation of Ota and Otb, two primary glycine betaine transporters in the methanogenic archaeon Methanosarcina mazei go1

Methanogenic archaea accumulate glycine betaine in response to hypersalinity, but the regulation of proteins involved, their mechanism of activation and regulation of the corresponding genes are largely unknown. Methanosarcina mazei differs from most other methanoarchaea in having two gene clusters both encoding a potential glycine betaine transporter, Ota and Otb. Western blot as well as quantitative real-time PCR revealed that Otb is not regulated by osmolarity. On the other hand, cellular levels of Ota increased with increasing salt concentrations. A maximum was reached at 300-500 m M NaCl. Ota concentrations reached a maximum 4 h after an osmotic upshock. Hyperosmolarity also caused an increase in cellular Ota concentrations. In addition to osmolarity Ota expression was regulated by the growth phase. Expression of Ota as well as transport of betaine was downregulated in the presence of glycine betaine. Copyright (c) 2007 S. Karger AG, Basel

Einstein-Born-Infeld on Taub-NUT Spacetime in 2k+2 Dimensions

We wish to construct solutions of Taub-NUT spacetime in Einstein-Born-Infeld gravity in even dimensions. Since Born-Infeld theory is a nonlinear electrodynamics theory, in leads to nonlinear differential equations. However a proper analytical solution was not obtain, we try to solve it numerically (by the Runge-Kotta method) with initial conditions coinciding with those of our previous work in Einstein-Maxwell gravity. We solve equations for 4, 6 and 8 dimensions and do data fitting by the least-squares method. For N=l=b=1, the metric turns to the NUT solution only in 8 dimensions, but in 4 and 6 dimensions the spacetime does not have any Nut solution.Comment: 8 pages, 5 figure

Detecting solar chameleons through radiation pressure

Light scalar fields can drive the accelerated expansion of the universe. Hence, they are obvious dark energy candidates. To make such models compatible with tests of General Relativity in the solar system and "fifth force" searches on Earth, one needs to screen them. One possibility is the so-called "chameleon" mechanism, which renders an effective mass depending on the local matter density. If chameleon particles exist, they can be produced in the sun and detected on Earth exploiting the equivalent of a radiation pressure. Since their effective mass scales with the local matter density, chameleons can be reflected by a dense medium if their effective mass becomes greater than their total energy. Thus, under appropriate conditions, a flux of solar chameleons may be sensed by detecting the total instantaneous momentum transferred to a suitable opto-mechanical force/pressure sensor. We calculate the solar chameleon spectrum and the reach in the chameleon parameter space of an experiment using the preliminary results from a force/pressure sensor, currently under development at INFN Trieste, to be mounted in the focal plane of one of the X-Ray telescopes of the CAST experiment at CERN. We show, that such an experiment signifies a pioneering effort probing uncharted chameleon parameter space.Comment: revised versio

Controlling the stability transfer between oppositely traveling waves and standing waves by inversion-symmetry-breaking perturbations

The effect of an externally applied flow on symmetry degenerated waves propagating into opposite directions and standing waves that exchange stability with the traveling waves via mixed states is analyzed. Wave structures that consist of spiral vortices in the counter rotating Taylor-Couette system are investigated by full numerical simulations and explained quantitatively by amplitude equations containing quintic coupling terms. The latter are appropriate to describe the influence of inversion symmetry breaking perturbations on many oscillatory instabilities with O(2) symmetry.Comment: 4 pages, 4 figure

Spectral properties and geology of bright and dark material on dwarf planet Ceres

Variations and spatial distributions of bright and dark material on dwarf planet Ceres play a key role in understanding the processes that have led to its present surface composition. We define limits for bright and dark material in order to distinguish them consistently, based on the reflectance of the average surface using Dawn Framing Camera data. A systematic classification of four types of bright material is presented based on their spectral properties, composition, spatial distribution, and association with specific geomorphological features. We found obvious correlations of reflectance with spectral shape (slopes) and age; however, this is not unique throughout the bright spots. Although impact features show generally more extreme reflectance variations, several areas can only be understood in terms of inhomogeneous distribution of composition as inferred from Dawn Visible and Infrared Spectrometer data. Additional material with anomalous composition and spectral properties are rare. The identification of the composition and origin of the dark, particularly the darkest material, remains to be explored. The spectral properties and the morphology of the dark sites suggest an endogenic origin, but it is not clear whether they are more or less primitive surficial exposures or excavated subsurface but localized material. The reflectance, spectral properties, inferred composition, and geologic context collectively suggest that the bright and dark material tends to gradually change toward the average surface over time. This could be because of multiple processes, i.e., impact gardening/space weathering, and lateral mixing, including thermal and aqueous alteration, accompanied by changes in composition and physical properties such as grain size, surface temperature, and porosity (compaction).Comment: Meteoritics and Planetary Science; Dawn at Ceres special issu

Efficiency of a thermodynamic motor at maximum power

Several recent theories address the efficiency of a macroscopic thermodynamic motor at maximum power and question the so-called "Curzon-Ahlborn (CA) efficiency." Considering the entropy exchanges and productions in an n-sources motor, we study the maximization of its power and show that the controversies are partly due to some imprecision in the maximization variables. When power is maximized with respect to the system temperatures, these temperatures are proportional to the square root of the corresponding source temperatures, which leads to the CA formula for a bi-thermal motor. On the other hand, when power is maximized with respect to the transitions durations, the Carnot efficiency of a bi-thermal motor admits the CA efficiency as a lower bound, which is attained if the duration of the adiabatic transitions can be neglected. Additionally, we compute the energetic efficiency, or "sustainable efficiency," which can be defined for n sources, and we show that it has no other universal upper bound than 1, but that in certain situations, favorable for power production, it does not exceed 1/2