The generation of ground-state structures and electronic properties of ternary AlkTilNim clusters (k + l + m = 4) from a two-stage density functional theory global searching approach

Structural and electronic properties of ternary clusters Al_kTi_lNi_m, where k, l, and m are integers and k + l + m = 4 , are investigated. These clusters are generated and studied by performing a two-stage density functional theory (DFT) calculations using the Slater, Vosko, Wilks, and Nusair (SVWN) and Becke three-parameter, Lee-Yang-Parr (B3LYP) functional exchange correlations. In the first stage, an unbiased global search algorithm coupled with a DFT code with a light exchange-correlation and smaller basis sets are used to generate the lowest energy cluster structures. It is then followed by further optimization using another round of DFT calculation with heavy exchanged correlations and large basis set. Electronic properties of the structures obtained via the two-stage procedure are then studied via DFT calculations. The results are illustrated in the form of ternary diagram. Our DFT calculations find that the stability of the cluster increases with the increase in the number of nickel atoms inside the clusters. Our findings provide new insight into the ternary metallic cluster through the structure, stability, chemical order, and electronic properties studies.     

Evaluation of the hybridization effect on the thermal and thermo-oxidative stability of bamboo/kenaf/epoxy hybrid composites

Bamboo-/kenaf-reinforced epoxy hybrid composites were prepared by hand layup method. The aim of this study is to look into the hybridization effect of bamboo and kenaf fibers at different ratios on thermal and thermo-oxidative (TOD) stabilities of hybrid composites. Three types of hybrid composites were fabricated with different mass ratios of bamboo fiber mat (B) to kenaf fiber mat (K), namely B/K 70:30, B/K 50:50 and B/K 70:30 while maintaining total fiber loading of 40% by mass. The thermal stability and thermo-oxidative (TOD) stability were analyzed by thermogravimetric analyzer. Differential scanning calorimetry (DSC) was used to investigate the oxidation onset temperature (OOT) of all the composites. The results reveal that bamboo composite shows higher thermal stability than kenaf composite in both inert and oxidative atmospheres. An increase in bamboo fibers mass ratio in the hybrid composite improved the thermal and TOD stability. The thermal and TOD stabilities of the hybrid composites follow the sequence of B/K 70: 30?>?B/K 50:50?>?B/K 30:70. Pure epoxy composite recorded the highest OOT at 197.50 °C. The results show that the addition of natural fiber in the epoxy matrix has significantly reduced the OOT compared to the pure epoxy. Data obtained from this work will help us to fabricate a sustainable and biodegradable component for automotive or building materials.

     

Pressure drop and friction factor of steady and oscillating flows in open-cell porous media

Open-cell metal foams are often used in heat exchangers and absorption equipment because they exhibit large specific surface area and present tortuous coolant flow paths. However, published research works on the characteristics of fluid flow in metal foams are relatively scarce, especially for the flow oscillation condition. The present experimental investigation attempts to uncover the behavior of steady and oscillating flows through metal foams with a tetrakaidecahedron structure. In the experiments, steady flow was supplied by an auto-balance compressor and flow oscillation was provided by an oscillating flow generator. The pressure drop and velocity were measured by the differential pressure transducer and hot-wire sensor, respectively. The friction factor of steady flow in metal foam channel was analyzed through the permeability and inertia coefficient of the porous medium. The results show that flow resistance in the metal foams increases with increasing form coefficient and decreasing permeability. The empirical equation obtained by the present study indicates that the maximum friction factor of oscillating flow through the tested aluminum foams with specific structure is governed by the hydraulic ligament diameter-based kinetic Reynolds number and the dimensionless flow amplitude.     

Design of optical switches as metabolic indicators: new fluorogenic probes for monoamine oxidases (MAO A and B)

This study describes the design of sensitive, selective, and fluorogenic reporter substrates for monoamine oxidase (MAO) enzymes. This was achieved by an iterative effort, guided by PET and TICT photophysical concepts, which led to the development of irreversible redox switches based on a facile oxidation-cyclization reporting mechanism. Specifically, enzymatic oxidation of the ethylamino group in probe 9 proceeded via a putative aldehyde intermediate, which subsequently underwent spontaneous and intramolecular condensation with the aniline amino group furnishing an indole product in an irreversible fashion. This overall change resulted in a significant change in the emission intensity. When expressed in terms of brightness, the origins of this emission switch may be rationalized by the changes in quantum yield and absorbance strength. The fluorescence readout directly correlated with the kinetics of the oxidative step (i.e., reporting mechanism was fast, the intermediate aldehyde was not detected). Probe 9 is a good substrate for MAO B (Km = 510 +/- 40 muM, kcat = 21 min-1) with the kinetic parameters comparable to physiological substrates. This probe not only allows for direct and continuous measurement of MAO activity in mitochondria and tissue homogenates, but more importantly sets the stage for future studies in intact cells and organs.     

Markedly enhanced recyclability of osmium catalyst in asymmetric dihydroxylation reactions by using macroporous resins bearing both residual vinyl groups and quaternary ammonium moieties

Markedly enhanced recyclability of osmium catalyst in asymmetric dihydroxylation has been achieved by using osmylated macroporous resins bearing both residual vinyl groups and quaternary ammonium moiety.     

165-W cryogenically cooled Yb:YAG laser

Thermo-optic distortions often limit the beam quality and power scaling of high-average-power lasers. Cryogenically cooled Yb:YAG is used to efficiently generate 165 W of near-diffraction-limited beam from a power oscillator with negligible thermo-optic effects. End pumped with 215 W of incident pump power from two diode modules, the laser has an optical-optical efficiency of 76%, a slope efficiency of 85%, and an M2 value of 1.02.     

Hydroxylation of alkyl halides with water in ionic liquid: significantly enhanced nucleophilicity of water

A facile method for the nucleophilic hydroxylation of alkyl halides and mesylates with water has been developed in which the use of ionic liquid as an alternative reaction medium not only enhanced the nucleophilicity of water but also reduced the formation of elimination products predominantly formed under the conventional basic reaction conditions. For example, hydroxylation of model compound 2-(3-bromopropyl)naphthalene (1) to 2-(3-hydroxypropyl)naphthalene (2) with water in 1-n-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF(4)]) and 1,4-dioxane proceeded selectively in high yield (94%). The reactivity of other nucleophilic oxygen sources such as alcohol, phenol, and acetic acid in an ionic liquid was also investigated.     

Variable Programming: A Generalized Minimax Problem. Part I: Models and Theory

In this two-part series of papers, a new generalized minimax optimization model, termed variable programming (VP), is developed to solve dynamically a class of multi-objective optimization problems with non-decomposable structure. It is demonstrated that such type of problems is more general than existing optimization models. In this part, the VP model is proposed first, and the relationship between variable programming and the general constrained nonlinear programming is established. To illustrate its practicality, problems on investment and the low-side-lobe conformal antenna array pattern synthesis to which VP can be appropriately applied are discussed for substantiation. Then, theoretical underpinnings of the VP problems are established. Difficulties in dealing with the VP problems are discussed. With some mild assumptions, the necessary conditions for the unconstrained VP problems with arbitrary and specific activated feasible sets are derived respectively. The necessary conditions for the corresponding constrained VP problems with the mild hypotheses are also examined. Whilst discussion in this part is concentrated on the formulation of the VP model and its theoretical underpinnings, construction of solution algorithms is discussed in Part II.This work was supported by the RGC grant CUHK 152/96H of the Hong Kong Research Grant Council.