Transport in a disordered tight-binding chain with dephasing

We studied transport properties of a disordered tight-binding model (XX spin chain) in the presence of dephasing. Focusing on diffusive behaviour in the thermodynamic limit at high energies, we analytically derived the dependence of conductivity on dephasing and disorder strengths. As a function of dephasing, conductivity exhibits a single maximum at the optimal dephasing strength. The scaling of the position of this maximum with disorder strength is different for small and large disorders. In addition, we studied periodic disorder for which we found a resonance phenomenon, with conductivity having two maxima as a function of dephasing strength. If the disorder is non-zero only at a random fraction of all sites, conductivity is approximately the same as in the case of a disorder on all sites but with a rescaled disorder strength.     

Epidemic centrality — is there an underestimated epidemic impact of network peripheral nodes?

In the study of disease spreading on empirical complex networks in SIR model, initially infected nodes can be ranked according to some measure of their epidemic impact. The highest ranked nodes, also referred to as “superspreaders”, are associated to dominant epidemic risks and therefore deserve special attention. In simulations on studied empirical complex networks, it is shown that the ranking depends on the dynamical regime of the disease spreading. A possible mechanism leading to this dependence is illustrated in an analytically tractable example. In systems where the allocation of resources to counter disease spreading to individual nodes is based on their ranking, the dynamical regime of disease spreading is frequently not known before the outbreak of the disease. Therefore, we introduce a quantity called epidemic centrality as an average over all relevant regimes of disease spreading as a basis of the ranking. A recently introduced concept of phase diagram of epidemic spreading is used as a framework in which several types of averaging are studied. The epidemic centrality is compared to structural properties of nodes such as node degree, k-cores and betweenness. There is a growing trend of epidemic centrality with degree and k-cores values, but the variation of epidemic centrality is much smaller than the variation of degree or k-cores value. It is found that the epidemic centrality of the structurally peripheral nodes is of the same order of magnitude as the epidemic centrality of the structurally central nodes. The implications of these findings for the distributions of resources to counter disease spreading are discussed.     

Characterization of deposits produced by TEA CO2 pulsed laser ablation of silicon mono- and dioxide

Silicon based deposits were prepared by TEA CO₂ pulsed laser ablation (PLA) of SiO and SiO₂ targets in the atmosphere of selected gases (N₂, He, Ne, Ar, Kr). These deposits possess high specific area of several hundreds m² per gram. Owing to the high specific area, some chemical groups and hydrogen related radical were detected by means of FTIR and EPR analyses and theoretical calculations: silyl (E′ center) Si, silylen Si:, silanon SiO, POL (peroxy linkage) SiOOSi and/or NBOHC (non-bridging oxygen hole center) SiO, POR (peroxy radical) SiOO and dioxysilirane Si(O)₂. In SiO₂ deposits the concentration of silyl Si resp. POR SiOO was determined to be 5.8 × 10¹⁸/g resp. 6.2 × 10¹⁹/g. In SiO deposits the ratio [Si:]:[Si] = (3.1-5.7) × 10¹⁹/g: (5.3-9.8) × 10¹⁹/g was measured. Estimated concentration of [Si] in deposits was increased nearly five times in comparison with SiO target. After exposure of the SiO deposits to H₂ EPR doublet with hyperfine splitting of 7.7 mT was observed. The best agreement between calculated theoretical and experimental values was found for the model [(HO)₃SiO]₂HSi. FTIR measurements and calculations of the silanol theoretical model clusters enabled us to discuss the chemical surroundings of the silanol and to determine the defects in the deposits.     

Dispersive micro-solid phase extraction of 16 priority polycyclic aromatic hydrocarbons from water by using thermally treated clinoptilolite,and their quantification by GC-MS

The authors report on a novel sorbent (thermally treated natural zeolite; clinoptilolite) for use in dispersive micro-solid phase extraction (D-μ-SPE) of polycyclic aromatic hydrocarbons (PAHs) from water samples. The method was applied to the D-μ-SPE of 16 priority PAHs which then were quantified by gas chromatography with mass spectrometric detection (GC-MS). The method was validated in terms of specificity and selectivity, linearity and linear range, accuracy, precision, uncertainty, limits of detection and quantification. Figures of merit include (a) linear analytical ranges between 2.08 and 208 ppb, and (b) detection limits in the range from 0.01 to 0.92 ppb. The method was successfully applied to the determination of PAHs in river waters.

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Graphical abstract Schematic representation of dispersive micro-solid phase extraction (D-μ-SPE) of trace levels of PAHs in water samples by using thermally treated clinoptilolite as sorbent prior to gas chromatography-mass spectrometry analysis (GC-MS).

     

C–H⋅<Emphasis Type="Italic">s</Emphasis>O hydrogen bond networks in <Emphasis Type="Italic">E</Emphasis>- and Z-unsaturated esters of C-glycosides

Methyl E(Z)-4,7 anhydro-5-benzamido-6,8-di-O-benzoyl-2,3,5-trideoxy-d-allo-oct-2-enoate have been synthesized like intermediates and isolated as single crystals during the synthesis of pyrazole-related C nucleosides as synthetic product with cytotoxic activity.¹ Crystal structures of E(Z) isomers were determined by X-ray analysis. E isomer crystallizes in the triclinic crystal system, space group P1, a = 5.319(1) Å, b = 10.758(2) Å, c = 12.229(2) Å, α = 72.38(2)^∘, β = 89.97(2)^∘, γ = 87.07(2)^∘, D_x = 1.320 Mgm⁻³ and Z isomer in the orthorhombic crystal system, space group P2₁2₁2₁, a = 5.1297(13) Å, b = 19.667(5) Å, c = 25.871(6) Å, D_x = 1.348 Mgm⁻³. The molecular structure was solved by direct method on the basis of 2609 and 2727 unique reflections recorded at the temperature 293 K (E-isomer) and 173 K (Z-isomer) up to the final R-factor 0.0378 and 0.0435, respectively. C–H⋅sO contact networks were analyzed and the correlation established between the existence of the weak C–H⋅sO hydrogen bonds and the melting point of the single crystals.     

Self‐initiation of the UV photopolymerization of brominated acrylates

Brominated aromatic acrylates were found to polymerize rapidly upon exposure to UV light. Moreover, they are able to initiate the UV‐induced polymerization of acrylic formulations that do not contain a conventional photoinitiator. In contrast, the corresponding unbrominated homologues are not effective as initiators. Investigations by real‐time FTIR spectroscopy have shown that the addition of only 1 wt % of a brominated acrylate is sufficient for an efficient initiation. Fast photopolymerization is achieved even if irradiation is carried out at λ > 300 nm where most acrylates do not absorb. Short‐lived transients were studied by laser flash photolysis. The triplet was found to show low sensitivity to oxygen which is because of its very short lifetime. Bromine radicals split of from the acrylates were trapped with bromine ions from tetraethyl ammonium bromide and detected as Br. The resulting quantum yields for the formation of bromine radicals are in the range of up to 0.3. Quantum chemical modeling was carried out to establish a mechanism for the release of bromine radicals. Both bromine and bromophenyl radicals are able to initiate the polymerization reaction. © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 4905–4916, 2008     

Advantages of simplicial partitioning for Lipschitz optimization problems with linear constraints

The well known DIRECT (DIviding RECTangles) algorithm for global optimization requires bound constraints on variables and does not naturally address additional linear or nonlinear constraints. A feasible region defined by linear constraints may be covered by simplices, therefore simplicial partitioning may tackle linear constraints in a very subtle way. In this paper we demonstrate this advantage of simplicial partitioning by applying a recently proposed deterministic simplicial partitions based DISIMPL algorithm for optimization problems defined by general linear constraints (Lc-DISIMPL). An extensive experimental investigation reveals advantages of this approach to such problems comparing with different constraint-handling methods, proposed for use with DIRECT. Furthermore the Lc-DISIMPL algorithm gives very competitive results compared to a derivative-free particle swarm algorithm (PSwarm) which was previously shown to give very promising results. Moreover, DISIMPL guarantees the convergence to the global solution, whereas the PSwarm algorithm sometimes fails to converge to the global minimum.