A First-Passage Kinetic Monte Carlo algorithm for complex diffusion–reaction systems

We develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC) algorithm for continuous time and space systems involving multiple diffusing and reacting species of spherical particles in two and three dimensions. The FPKMC algorithm presented here is based on the method introduced in Oppelstrup et al. [10] and is implemented in a robust and flexible framework. Unlike standard KMC algorithms such as the n-fold algorithm, FPKMC is most efficient at low densities where it replaces the many small hops needed for reactants to find each other with large first-passage hops sampled from exact time-dependent Green’s functions, without sacrificing accuracy. We describe in detail the key components of the algorithm, including the event-loop and the sampling of first-passage probability distributions, and demonstrate the accuracy of the new method. We apply the FPKMC algorithm to the challenging problem of simulation of long-term irradiation of metals, relevant to the performance and aging of nuclear materials in current and future nuclear power plants. The problem of radiation damage spans many decades of time-scales, from picosecond spikes caused by primary cascades, to years of slow damage annealing and microstructure evolution. Our implementation of the FPKMC algorithm has been able to simulate the irradiation of a metal sample for durations that are orders of magnitude longer than any previous simulations using the standard Object KMC or more recent asynchronous algorithms.     

Interference of Data Transmission in Access and Backbone Networks by High-Power Sensor System

Currently, individual optical fibers are mostly used for each non-data application, which is very inefficient and uneconomical. Sharing a single fiber for multiple applications is a promising solution. However, in the case of a non-data application, the situation is much more complicated compared to data because of special application´s requirements. In laboratory setup, we performed a measurement with a standard G.652D optical fiber for analyzing possible interaction of stable frequency/accurate time transmission, 1.25/10Gbps data transmission (typical bitrates for access point-to-point networks), and high-power sensor signal for different channel spacing and different pulse duration of sensor signal.     

Enzymatic oxidation of para-substituted arenes: access to new non-racemic chiral metabolites for synthesis

A series of para-substituted benzene derivatives were subjected to whole-cell fermentation with Escherichia coli JM109 (pDTG601), an organism expressing toluene dioxygenase (TDO). Several compounds proved to be excellent substrates for TDO, including 4-bromo-phenylacetylene, 4-bromobenzaldehyde, 4-bromobenzyl alcohol and 4-bromo-allylbenzene. Some of the first para-functionalized diene diols produced using TDO, are useful substrates for further synthetic manipulations, including their use in the potential synthesis of complex natural products.     

Eigenvalue estimates for Schrödinger operators on metric trees

We consider Schrödinger operators on radial metric trees and prove Lieb–Thirring and Cwikel–Lieb–Rozenblum inequalities for their negative eigenvalues. The validity of these inequalities depends on the volume growth of the tree. We show that the bounds are valid in the endpoint case and reflect the correct order in the weak or strong coupling limit.     

Chemical triple-mutant boxes for quantifying cooperativity in intermolecular interactions

Chemical double-mutant cycles have been used to quantify intermolecular functional-group interactions in H-bonded zipper complexes in chloroform. If the same interaction is measured in zippers of different overall stability, the double-mutant cycles can be combined to produce a triple-mutant box. This construct quantifies cooperativity between the functional group interaction of interest and the other interactions that are used to change the overall stability of the complexes. The sum of two edge-to-face aromatic interactions (-2.9 +/- 0.5 kJ mol-1) is shown to be insensitive to changes of up to 13.7 +/- 0.2 kJ mol-1 in the overall stability of the complex. In principle, enthalpic cooperative effects caused by entropy-enthalpy compensation could perturb the measurement of intermolecular interactions when using the double-mutant cycle approach, but these experiments show that, for this system, the magnitude of the effect lies within the error of the measurements.     

Direct measurement of the photon statistics of a triggered single photon source

We studied intensity fluctuations of a single photon source relying on the pulsed excitation of the fluorescence of a single molecule at room temperature. We directly measured the Mandel parameter Q(T) over 4 orders of magnitude of observation time scale T by recording every photocount. On time scale of a few excitation periods, sub-Poissonian statistics is clearly observed and the probablility of two-photons events is 10 times smaller than Poissonian pulses. On longer times, blinking in the fluorescence, due to the molecular triplet state, produces an excess of noise.     

Hydrogen related effects in a-Si:H studied by photothermal deflection spectroscopy

A study of thermal annealing of a-Si:H samples between 300 and 600°C has been carried out. At increasing annealing temperatures, the sub-gap absorption measured by PDS increases showing two inflections, centered at 375 and 550°C. The hydrogen content measured by thermal desorption spectroscopy evolves in the same temperature range, whereas the evolution of the hydrogen content deduced from the IR transmission spectra differs, decreasing sooner and vanishing already at about 450°C.     

Mise en évidence d'une solution solide de type spinelle dans le diagramme de phase du systeme InS

Evidence is presented for normal-spinel domain of homogeneity between the compositions InS_1.50?ε and InS_1.35. Structural study of a single crystal of composition InS_1.44 indicates indium vacancies on the tetrahedral sites. The compound In₂S₃, regardless of conditions of formation, is a tetragonal superstructure of the spinel lattice (a₀) with $\text{a = a}{}_0\text{2}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ and c = 3a₀. The spinel-type domain shows peritectic decomposition at 850°C for the composition InS_1.40.     

Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions

The existence of an ice Ih/XI proton-ordering transition to a low-temperature ferroelectric phase has sparked considerable debate in the literature. Electronic density functional theory calculations, extended using graph invariants, confirm that a transition to a low-temperature ferroelectric phase should occur. The predicted transition at 98 K is in qualitative agreement with the observed transition at 72 K, and the low-temperature phase is the ferroelectric phase determined in diffraction experiments. The theoretical methods used to predict the phase transition are validated by comparing their prediction to the well-characterized ice VII/VIII proton-ordering transition.