An augmented penalty function method with penalty parameter updates for nonconvex optimization

Given an augmented Lagrangian scheme for a general optimization problem, we use an epsilon subgradient step for improving the dual function. This can be seen as an update for an augmented penalty method, which is more stable because it does not force the penalty parameter to tend to infinity. We establish for this update primal-dual convergence for our augmented penalty method. As illustration, we apply our method to the test-bed kissing number problem.     

Experimental and numerical investigation of pressure drop coefficient and static pressure difference in a tangential inlet cyclone separator

The aim of this study was to investigate the pressure drop coefficient and the static pressure difference related to the natural vortex length and to evaluate the results for gas-particle applications. CFD simulations were carried out using a numerical technique which had been verified previously. Results obtained from the numerical simulations were compared with the experimental data. Analysis of the results showed that the pressure drop coefficient decreases with the increasing inlet velocity, becoming almost constant above a certain value of the inlet velocity. The reason is that the effect of viscous forces decreases at high Reynolds numbers. The pressure drop coefficient also decreases with the increasing exit pipe diameter and decreasing exit pipe length.     

Hybrids of amino acids and acetylenic DNA-photocleavers: optimising efficiency and selectivity for cancer phototherapy

Hybrid agents which combine potent DNA-photocleavers with tunable amino acids or small peptides were designed to improve selectivity of Nature's most potent class of antibiotics towards cancer cells. The ability of these compounds to photocleave DNA is controlled by their incorporation into hybrid architectures with functional elements derived from natural amino acids. These conjugates are highly effective at inducing double-strand DNA cleavage and, in some cases, rival or even surpass both naturally occurring DNA cleavers and anticancer agents that are currently in clinical use. The possibility of triggering their activity in a photochemical and pH-sensitive fashion allows for a high degree of selectivity over activation. The conjugates were shown to penetrate cell membranes and induce efficient intracellular DNA cleavage. Initial in vitro tests against a variety of cancer cell lines confirm the potential of these compounds as anticancer agents at low nanomolar concentrations.     

The intercalation of N,N,N',N'-tetramethyl-ethane-1,2-diamine (tmeda) into C6Li and C12Li

Liquid N,N,N',N'-tetramethyl-ethane-1,2-diamine (tmeda) was intercalated into preprepared C(6)Li or C(12)Li. X-ray diffraction from the ternary compound indicates an identity period of 11.5 ?. The (13)C NMR line shifts show that tmeda molecules form a screen between the graphene planes and the lithium ions. Small-angle X-ray scattering showed that no higher structural ordering was present but revealed a progressive roughening of the surfaces with successive intercalation of lithium and amine into the graphite galleries.     

Successive heterolytic cleavages of H2 achieve N2 splitting on silica-supported tantalum hydrides: a DFT proposed mechanism

DFT(B3PW91) calculations have been carried out to propose a pathway for the N(2) cleavage by H(2) in the presence of silica-supported tantalum hydride complexes [(≡SiO)(2)TaH(x)] that forms [(≡SiO)(2)Ta(NH)(NH(2))] (Science 2007, 317, 1056). The calculations, performed on the cluster models {μ-O[(HO)(2)SiO](2)}TaH(1) and {μ-O[(HO)(2)SiO](2)}TaH(3), labelled as (≡SiO)(2)TaH(x) (x = 1, 3), show that the direct hydride transfers to coordinated N-based ligands in (≡SiO)(2)TaH(η(2)-N(2)) and (≡SiO)(2)TaH(η(2)-HNNH) have high energy barrier barriers. These high energy barriers are due in part to a lack of energetically accessible empty orbitals in the negatively charged N-based ligands. It is shown that a succession of proton transfers and reduction steps (hydride transfer or 2 electron reduction by way of dihydride reductive coupling) to the nitrogen-based ligands leads to more energetically accessible pathways. These proton transfers, which occur by way of heterolytic activation of H(2), increase the electrophilicity of the resulting ligand (diazenido, N(2)H(-), and hydrazido, NHNH(2)(-), respectively) that can thus accept a hydride with a moderate energy barrier. In the case of (≡SiO)(2)TaH(η(2)-HNNH), the H(2) molecule that is adding across the Ta-N bond is released after the hydride transfer step by heterolytic elimination from (≡SiO)(2)TaH(NH(2))(2), suggesting that dihydrogen has a key role in assisting the final steps of the reaction without itself being consumed in the process. This partly accounts for the experimental observation that the addition of H(2) is needed to convert an intermediate, identified as a diazenido complex [(≡SiO)(2)TaH(η(2)-HNNH)] from its ν(N-H) stretching frequency of 3400 cm(-1), to the final product. Throughout the proposed mechanism, the tantalum remains in its preferred high oxidation state and avoids redox-type reactions, which are more energetically demanding.     

Selective and periodic inventory routing problem for waste vegetable oil collection

We consider a biodiesel production company that collects waste vegetable oil from source points that generate waste in large amounts. The company uses the collected waste as raw material for biodiesel production. The manager of this company needs to decide which of the present source points to include in the collection program, which of them to visit on each day, which periodic routing schedule to repeat over an infinite horizon and how many vehicles to operate such that the total collection, inventory and purchasing costs are minimized while the production requirements and operational constraints are met. For this selective and periodic inventory routing problem, we propose two different formulations, compare them and apply the better performing one on a real-world problem with 36 scenarios. We generate lower bounds using a partial linear relaxation model, and observe that the solutions obtained through our model are within 3.28% of optimality on the average. Several insights regarding the customer selection, routing and purchasing decisions are acquired with sensitivity analysis.     

MHD mixed convective heat transfer flow about an inclined plate

Mixed convection heat transfer about a semi-infinite inclined plate in the presence of magneto and thermal radiation effects is studied. The fluid is assumed to be incompressible and dense. The nonlinear coupled parabolic partial differential equations governing the flow are transformed into the non-similar boundary layer equations, which are then solved numerically using the Keller box method. The effects of the mixed convection parameter R _i, the angle of inclination α, the magnetic parameter M and the radiation–conduction parameter R _d on the velocity and temperature profiles as well as on the local skin friction and local heat transfer parameters. For some specific values of the governing parameters, the results are compared with those available in the literature and a fairly good agreement is obtained.     

Cobalt(II)/(III) complexes bearing a tetradentate thiosemicarbazone: Synthesis,experimental and theoretical characterization,and electrochemical and antioxidant properties

New cobalt complexes, Co1 and Co2 , were synthesized starting from acetylacetone-S-methylthiosemicarbazone. The square planar cobalt(II) and octahedral cobalt(III) complexes were characterized by FT-IR, UV–visible, ¹H NMR, and X-ray diffraction spectroscopies and mass spectrometry. Frontier orbitals of the complexes were theoretically obtained to better understand the complex structures and intermolecular interactions. The electrochemical behaviors of Co1 and Co2 were investigated and the results were evaluated by comparing with each other and with similar published compounds to determine their possible usage in various electrochemical technologies, such as energy storage devices, electrocatalysts, and electrosensors. Metal-based oxidation at around 0 V and metal-based reduction at around −1.0 V indicated that these complexes are valuable for the proposed applications. By determining the trolox equivalent antioxidant capacity and the radical scavenging activity of the cobalt complexes, the compatibility between the antioxidant qualification, redox, and theoretical calculation results was discussed.     

Tropone‐containing π‐conjugated polymers: Annulation of tropone onto benzene ring in the conjugated polymer

Tropone‐fused, various π‐conjugated polymers ( P2 – P5 ) were synthesized by the palladium‐catalyzed coupling reaction of 1,4‐dibromo‐6,8‐dimethyl‐7H‐benzocyclohepten‐7‐one with aromatic divinyl, diboronic acid, and diethynyl compounds. The molecular orbital calculation of the model compounds was performed to discuss effective conjugation length of the repeating unit of the polymers. The absorption spectra of phenylenevinylene‐type polymers shifted to longer wavelengths than the model compounds by about 60 nm. They exhibited green fluorescence [λ_max(em) = 544 and 561 nm]. The absorption spectrum of a phenylene‐type polymer blueshifted by 10 nm; however, that of a phenyleneethynylene‐type polymer redshifted by 83 nm as compared with their model compounds. They showed fluorescence with peak maxima at 457 and 489 nm, respectively. As a result, the absorption spectra of phenylene‐ and phenylenevinylene‐type polymers blueshifted, but that of a phenyleneethynylene‐type polymer redshifted by the annulation of tropone onto a benzene ring in the conjugated polymer. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 1208–1215, 2004