Modeling the similarities and differences between the sodalite cages (β-cages) in the generic materials

Initially in this review the sodalite framework [T₁₂O₂₄]^6– (T=Al, Si] is modeled with regular tetrahedra and disordered T atoms. Equations are given for calculating atomic coordinates from the unit cell parameter a and the T—O distancet; the expansion or contraction of the sodalite-cage is related quantitatively to changes ina through the cooperative twists of TO₄ tetrahedra about 4 axes and changes in < TOT bridge angles. The fully expanded cage has=0° and the maximum value ofa. The equations are general for any framework formed by isomorphous substitution of T by atoms other than Al, Si and for any SiAl ratio. The model and equations are extended to the zeolite A framework, which can be built from fully expanded sodalite cages. With the cooperative tilt of the TO₄ tetrahedra of zeolite A, described by Depmeier, the major variable features of the zeolite A framework are explained quantitatively. The faujasite framework has twisted-cages (>0), as in sodalite examples, and is quantitatively modeled most conveniently from sodalite examples with similar-cage contents. The review is extended to structures with T-ordering and distorted tetrahedra. Methods are given for estimating a for sodalites from a knowledge of the cavity contents, especially the sizes of cations and anions, and so on, present. Ways of predicting cavity sites in zeolite A as a function of cation size are presented, and the principal cavity sites in the faujasite-cage region are discussed. Finally the review considers isomorphous replacement of T atoms (Si or Al) by B, Be, Fe, Ga, Ge, and P; many of these substituted frameworks are stabilized by templates, or guest molecules, which reside in the cavities. Templates also stabilize Si, Al frameworks with high SiAl ratios. The modeling approach reviewed here is tested on a range of isomorphously substituted frameworks isotypic with sodalite; observed and calculated values of twist and 12O₂₄]^12– with distorted tetrahedra; these are structures with Al-O-Al bridges, which violate Loewenstein's Rule.     

Quantum annealing of the graph coloring problem

Quantum annealing extends simulated annealing by introducing artificial quantum fluctuations. The path-integral Monte Carlo version chosen is population-based and designed to be implemented on a classical computer. Its first application to the graph coloring problem is presented in this paper. It is shown by experiments that quantum annealing can outperform classical thermal simulated annealing for this particular problem. Moreover, quantum annealing proved competitive when compared with the best algorithms on most of the difficult instances from the DIMACS benchmarks. The quantum annealing algorithm has even found that the well-known benchmark graph dsjc1000.9 has a chromatic number of at most 222. This is an improvement on its best upper-bound from a large body of literature.     

Overview of DWDM/ODC Project

Abstract

This article introduces the main achievements resulting from the DWDM/ODC project. The five areas of research activity within the DWDM/ODC project cover some of the main issues of design and development of dense wavelength division multiplexing systems for transparent optical networks. These issues are: performance assessment with arbitrary optical filtering; performance of signaling formats; dispersion compensation strategies for directly and externally modulated systems in presence of nonlinear transmission-induced degradation; and the impact of noise and crosstalk in the extent of transparent optical networks. All five areas of research activity have contributed significantly to a better understanding of the limitations present in dense wavelength division multiplexing systems.     

Synthesis and characterization of silicalite-1/carbon-graphite membranes

Silicalite-1/carbon-graphite composite membranes have been prepared using a standard hydrothermal synthesis method and characterized by XRD, SEM, TGA, BET and permeation experiments. Single gas permeation fluxes and binary mixtures separation and selectivity data are reported for methane, ethane and propane using the composite membranes. Carbon-graphite oxidized for 4 h prior to membrane preparation had the most promising separation properties. The permeation fluxes for the binary mixtures reflect that of the single component flux ratios. At 20 degrees C the membranes show high separation selectivity toward lighter component in binary mixtures. Single gas permeances for methane and ethane were found to decrease with increasing temperatures while that of propane fluctuates.     

Fusion around the barrier for 7Li+12C

Fusion cross-sections for the ⁷Li + ¹²C reaction have been measured at energies above the Coulomb barrier by the direct detection of evaporation residues. The heavy evaporation residues with energies below 3 MeV could not be separated out from the α-particles in the spectrum and hence their contribution was estimated using statistical model calculations. The present work indicates that suppression of fusion cross-sections due to the breakup of ⁷Li may not be significant for ⁷Li + ¹²C reaction at energies around the barrier.     

Monte Carlo and molecular dynamics simulations of methane in potassium montmorillonite clay hydrates at elevated pressures and temperatures

The structure and dynamics of methane in hydrated potassium montmorillonite clay have been studied under conditions encountered in sedimentary basin and compared to those of hydrated sodium montmorillonite clay using computer simulation techniques. The simulated systems contain two molecular layers of water and followed gradients of 150 bar km(-1) and 30 K km(-1) up to a maximum burial depth of 6 km. Methane particle is coordinated to about 19 oxygen atoms, with 6 of these coming from the clay surface oxygen. Potassium ions tend to move away from the center towards the clay surface, in contrast to the behavior observed with the hydrated sodium form. The clay surface affinity for methane was found to be higher in the hydrated K-form. Methane diffusion in the two-layer hydrated K-montmorillonite increases from 0.39 x 10(-9) m2 s(-1) at 280 K to 3.27 x 10(-9) m2 s(-1) at 460 K compared to 0.36 x 10(-9) m2 s(-1) at 280 K to 4.26 x 10(-9) m2 s(-1) at 460 K in Na-montmorillonite hydrate. The distributions of the potassium ions were found to vary in the hydrates when compared to those of sodium form. Water molecules were also found to be very mobile in the potassium clay hydrates compared to sodium clay hydrates.     

可见光响应碳掺杂的光催化剂涂覆于塞流反应器上分解气态芳香化合物(英文)

A plug‐flow reactor coated with carbon‐doped TiO2 (C‐TiO2 ) powder was investigated for the control of vaporous aromatics (benzene, toluene, ethylbenzene, and o‐xylene (BTEX)) under a range of experimental conditions. The characteristics of the as‐prepared C‐TiO2 and a reference Degussa P25 TiO2 powder were examined using X‐ray diffraction, scanning electron microscopy, diffuse‐reflectance ultraviolet‐visible‐near infrared spectroscopy, and Fourier transform infrared spectroscopy. The experimental conditions for the photocatalytic performance of the as‐prepared C‐TiO2 photocatalyst were controlled using three operational parameters, relative humidity, flow rate, and input concentration. Unlike other target compounds, very little benzene was removed by the C‐TiO2 photocatalyst under visible‐light irradiation. In contrast, the C‐TiO2 exhibited higher removal efficiencies for the other three target compounds (toluene, ethylbenzene, and xylene) compared with those achieved using unmodified TiO2 under visible‐light irradiation. The highest removal efficiency was obtained at a relative humidity value of 45%. Specifically, the toluene removal efficiency determined at a relative humidity of 45% was 78%, whereas it was close to 0%, 7.2%, and 5.5% for relative humidity values of 20%, 70%, and 95%, respectively. In addition, the removal efficiencies for the three target compounds decreased as the flow rate or input concentration increased. These findings indicate that the as‐prepared C‐TiO2 photocatalyst could be used for the removal of toxic vaporous aromatics under optimized operating conditions.     

Optical Fiber Sensor Technology in Portugal

Abstract

A general overview of the R&D activity in fiber optic sensing developed over the last fifteen years in Portugal is given. Different topics are addressed, including interferometric, intensity and Bragg grating based fiber optic sensors, signal processing and multiplexing techniques, optical current sensors, together with some references to field trials and applications. Possible guidelines for present and future national R&D activity on this subject are outlined.     

Modelling the metabolic action of human and rat CYP1A2 and its relationship with the carcinogenicity of heterocyclic amines

Cytochrome P450 (CYP) is a family of enzymes responsible for organism detoxification. However, some of the members of the CYP1A subfamily also catalyse the activation of heterocyclic amines (HAs), present in cooked meat, to carcinogenic compounds which have been shown to increase the risk of breast, colorectal and lung cancer. In humans, CYP1A2 is the enzyme with the most significant action in HA metabolism but in rodents CYP1A1 is also important in this biotransformation. Understanding the metabolic action of these enzymes is essential to predict the factors that enable the formation of the carcinogenic products. We have built two models of CYP1A2, one for the human enzyme and one for the rat homologue. The templates chosen include the only X-ray structure published to date for a mammal CYP, a quimeric C2A5 from rabbit, as well as CYPs belonging to Bacillus megaterium (CYPBm-3), Pseudomonas putida (CYPcam), Pseudomonas sp. (CYPterp), and Saccharopolyspora erythraea (CYPeryf). Two HAs, MeIQ (2-amino-3,4-dimethylimidazo[4,5-?]quinoline) and MeIQx (2-amino-3,8-dimethylimidazo[4,5-?]quinoxaline), known substrates of human and rat CYPIA2, were docked in the active site of the models, providing information regarding the different catalytic rates associated with the metabolisms in both enzymes. This is important for analysing the behaviour of animal models concerning the testing of anticancer drugs.     

Antibacterial Activity of Biosynthesized Selenium Nanoparticles Using Extracts of Calendula officinalis against Potentially Clinical Bacterial Strains

The use of selenium nanoparticles (SeNPs) in the biomedical area has been increasing as an alternative to the growing bacterial resistance to antibiotics. In this research, SeNPs were synthesized by green synthesis using ascorbic acid (AsAc) as a reducing agent and methanolic extract of Calendula officinalis L. flowers as a stabilizer. Characterization of SeNPs was performed by UV-vis spectrophotometry, infrared spectrophotometry (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), and transmission electron microscopy (TEM) techniques. SeNPs of 40–60 nm and spherical morphologies were obtained. The antibacterial activity of marigold extracts and fractions was evaluated by disk diffusion methodology. The evaluation of SeNPs at different incubation times was performed through the colony-forming unit (CFU) count, in both cases against Serratia marcescens, Enterobacter cloacae, and Alcaligenes faecalis bacteria. Partial antibacterial activity was observed with methanolic extracts of marigold leaves and flowers and total inhibition with SeNPs from 2 h for S. marcescens, 1 h for E. cloacae, and 30 min for A. faecalis. In addition, SeNPs were found to exhibit antioxidant activity. The results indicate that SeNPs present a potentiated effect of both antimicrobial and antioxidant activity compared to the individual use of marigold extracts or sodium selenite (Na₂SeO₃). Their application emerges as an alternative for the control of clinical pathogens.