Combustion properties of H2/N2/O2/steam mixtures

The present work reports new experimental and numerical results of the combustion properties of hydrogen based mixtures diluted by nitrogen and steam. Spherical expanding flames have been studied in a spherical bomb over a large domain of equivalence ratios, initial temperatures and dilutions at an initial pressure of 100 kPa (T_ini = 296, 363, 413 K; N₂/O₂ = 3.76, 5.67, 9; %Steam = 0, 20, 30). From these experiments, the laminar flame speed $S_L^0$, the Markstein length L’, the activation energy Ea and the Zel'dovich β number have been determined. These parameters were also simulated using COSILAB^® in order to verify the validity of the Mével et al. [1] detailed kinetic mechanism. Other parameters as the laminar flame thickness δ and the effective Lewis number Le_eff were also simulated. These new results aim at providing an extended database that will be very useful in the hydrogen combustion hazard assessment for nuclear reactor power plant new design.     

Condensation of all-cis-tetraphenylcyclotetrasiloxanetetraol in ammonia: new method for preparation of ladder-like polyphenylsilsesquioxanes

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Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen–oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II

ABSTRACT

QM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S₄ state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)₄–O₍₅₎ bond and the π*-LUMO of the Mn(V)₁=O₍₆₎ bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn₄O₆ cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)₁=O₍₆₎ bond to the σ*-LUMO of the Mn(IV)₄–O₍₅₎ bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)₄–O₍₅₎]^-? part is relaxed to the ?Mn(III)₄?…?O₍₅₎^- structure and the cation radical [O₍₆₎=Mn(V)₁]⁺ ? part is relaxed to the ⁺O₍₆₎–Mn(IV)₁? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)₄->Mn(III)₄ and Mn(V)₁->Mn(IV)₁. On the other hand, the O₍₅₎^- and O₍₆₎⁺ sites generated undergo the O–O bond formation in the CaMn₄O₆ cluster. The Ca(II) ion in the cubane- skeleton of the CaMn₄O₆ cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)₁=O₍₆₎ and σ*-LUMO of Mn(IV)₄–O₍₅₎, indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism.     

Periodic Néel skyrmion transport

In this work, we have used the MuMax3 software to simulate devices consisting of a ferromagnetic thin film placed over a heavy metal thin film. The devices are two interconnected partial-disks where a Néel domain wall is formed in the disks junction. In our simulations we investigate devices with disk radius $r=50$ nm and different distance d between the disks centers (from $d=12$ nm to $d=2R=100$ nm). By applying strong sinusoidal external magnetic fields, we find a mechanism able to create, annihilate and even manipulate a skyrmion in each side of the device. This mechanism is discussed in terms of interactions between skyrmion and domain wall. The Néel domain wall formed in the center of the device interacts with the Néel skyrmion, leading to a process of transporting a skyrmion from one disk to the other periodically. Our results have relevance for potential applications in spintronics such as logical devices.     

Synthesis and antimycobacterial activity of purine conjugates with (S)-lysine and (S)-ornithine

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Stability of O3 + N2, O3 + O2 and O3 + CO2 double hydrates: DFT study

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Reliable eye-diagram analysis of data links via device macromodels

This paper addresses the impact of device macromodels on the accuracy of signal integrity and performance predictions for critical digital interconnecting systems. It exploits nonlinear parametric models for both single-ended and differential devices, including the effects of power supply fluctuations and receiver bit detection. The analysis demonstrates that the use of well-designed macromodels dramatically speeds up the simulation as well it preserves timing accuracy even for long bit sequences.     

Pre-Processing of Integral Images for 3-D Displays

This paper seeks to explore a method to accurately correct geometric distortions caused during the capture of three-dimensional (3-D) integral images. Such distortions are rotational and scaling errors which, if not corrected, will cause banding and moire effects on the replayed image. The method for calculating the angle of deviation in the 3-D Integral Images is based on Hough Transform. It allows detection of the angle necessary for correction of the rotational error. Experiments have been conducted on a number of 3-D integral image samples and it has been found that the proposed method produces results with accuracy of 0.05 deg     

Comprehensive heat exchange model for a semiconductor laser diode

By measuring the total energy flow from an optical device, we can develop new design strategies for thermal stabilization. Here we present a comprehensive model for heat exchange between a semiconductor laser diode and its environment that includes the mechanisms of conduction, convection, and radiation. We perform quantitative measurements of these processes for several devices, deriving parameters such as a laser's heat transfer coefficient, and then demonstrate the feasibility of thermal probing for the nondestructive wafer-scale characterization of optical devices.