Dynamic fluid flow behaviour of a tank draining through a vertical tube

This paper describes the unsteady draining of a sealed tank partially filled with water. The water discharges via a vertical tube into an open tank at atmospheric conditions. The air inflow, compensating for the volume of the discharged liquid, enters the system in an oscillatory manner, much like the “gulping” seen in an upended beer bottle. A mathematical model, based closly on that derived by Dougall & Kathiresan [Chem. Engng Commun. 8, 289–304 (1981)], has been applied to predict the pressure fluctuations in the closed tank. The rate of water discharge from the tank has been predicted and gives a much closer agreement with experimental results than a prediction based on a steady counter-current flooding limitation approach. A drift flux model has been used to describe the two-phase flow effect in the tube and the Wallis flooding criterion has been modified for use in the slug flow regime to describe the boundary conditions at the bottom of the tube. The pressure fluctuations in the sealed tank have been measured and compared with results obtained from the mathematical prediction for a variety of tube diameters.     

Watson–Crick versus imidazopyridopyrimidine base pairs: theoretical study on differences in stability and hydrogen bonding strength

Matsuda and coworkers demonstrated that imidazopyridopyrimidine nucelobases (N ^N , O ^O , N ^O , tO ^O , and O ^N ) can mimic Watson–Crick nucleobase in forming H-bonds in DNA double helix. In the present study, we address the question about the strengths of the H-bonds in imidazopyridopyrimidine base pairs compared to those in Watson–Crick ones by focusing particularly on the nature of these interactions. Optimized structures of imidazopyridopyrimidine, imidazopyridopyrimidine–Watson–Crick, and Watson–Crick base pairs are obtained at the DFTB3LYP/6-311++G (d,p). The nature and strength of the intramolecular H-bonds in these base pairs have been investigated based on natural bond orbital (NBO method) to consider the effect of charge transfer, “atoms-in-molecules” (AIM) topological parameters, and decomposition of the interaction energies using the energy decomposition analysis (EDA). These investigations imply that N ^N –O ^O and N ^O –O ^N can form base pairs with four H-bonds (most stable than those of Watson–Crick base pairs) when they incorporated into DNA double helix. Furthermore, it can be deduced that O ^N and N ^N nucleobases form energetically more favorable pairs with adenine and guanine than the normal Watson–Crick counter parts. These results can be helpful for the stabilization and regulation of a variety of new base-pairing motif of DNA structures.     

Experimental and computational bridgehead C-H bond dissociation enthalpies

Bridgehead C-H bond dissociation enthalpies of 105.7 ± 2.0, 102.9 ± 1.7, and 102.4 ± 1.9 kcal mol(-1) for bicyclo[2.2.1]heptane, bicyclo[2.2.2]octane, and adamantane, respectively, were determined in the gas phase by making use of a thermodynamic cycle (i.e., BDE(R-H) = ΔH°(acid)(H-X) - IE(H(·)) + EA(X(·))). These results are in good accord with high-level G3 theory calculations, and the experimental values along with G3 predictions for bicyclo[1.1.1]pentane, bicyclo[2.1.1]hexane, bicyclo[3.1.1]heptane, and bicyclo[4.2.1]nonane were found to correlate with the flexibility of the ring system. Rare examples of alkyl anions in the gas phase are also provided.     

Jacobi polynomials and non-singlet structure function F2 （x,Q^2） up to N^3LO

In this paper we present the non-singlet QCD analysis to determine valence quark distribution up to four loop.We obtain the fractional difference between the 4-loop and the 1-,2and 3-loop presentations of xu v （x,Q^2） and xd v （x,Q^2）.     

Synthesis of 3-substituted benzo[g]isoquinoline-5,10-diones: a convenient one-pot Sonogashira coupling/iminoannulation procedure

A series of 3-substituted 5,10-dimethoxybenzo[g]isoquinolines were prepared by coupling of terminal alkynes with the tert-butylimine of 3-bromo-1,4-dimethoxy-2-naphthaldehyde in the presence of a Pd-catalyst and subsequent Cu-catalyzed cyclization of the intermediate 3-alkynyl-2-naphthylcarbaldehyde. A CAN-mediated oxidative demethylation yielded the corresponding 2-azaanthraquinones in excellent yields. Since this methodology proved to be limited to alkynes bearing aromatic groups, an alternative and more general Pd-catalyzed coupling procedure was developed, starting from 3-bromo-1,4-dimethoxy-2-naphthaldehyde. For more acidic terminal alkynes, like phenylacetylene, a combination of Pd(OAc)₂/P(t-Bu)₃/CuI (2/6/1) with potassium carbonate in DMF gave a complete conversion within 24 h. For less acidic acetylenes, 2 equiv of alkyne and caesium carbonate as a base were required in order to obtain complete conversion of the starting material within 24 h. These altered Sonogashira conditions also allowed the isolation of a benzo[f]indenone as an interesting side product in case Bu₄NCl was added to the reaction mixture. The 3-alkynyl-1,4-dimethoxy-2-naphthaldehyde acquired after completion of the Pd-catalyzed coupling could be cyclized by adding a solution of ethanolic ammonia and an extra equivalent of potassium carbonate to the reaction mixture. As such, this consecutive one-pot coupling/iminoannulation procedure was a convenient alternative to the Larock isoquinoline procedure, enabling the isolation of a series of 3-substituted 5,10-dimethoxybenzo[g]isoquinolines.     

Comparing emerging and mature markets during times of crises: A non-extensive statistical approach

One of the important issues in finance and economics for both scholars and practitioners is to describe the behavior of markets, especially during times of crises. In this paper, we analyze the behavior of some mature and emerging markets with a Tsallis entropy framework that is a non-extensive statistical approach based on non-linear dynamics. During the past decade, this technique has been successfully applied to a considerable number of complex systems such as stock markets in order to describe the non-Gaussian behavior of these systems. In this approach, there is a parameter q$q$, which is a measure of deviation from Gaussianity, that has proved to be a good index for detecting crises. We investigate the behavior of this parameter in different time scales for the market indices. It could be seen that the specified pattern for q$q$ differs for mature markets with regard to emerging markets. The findings show the robustness of the stated approach in order to follow the market conditions over time. It is obvious that, in times of crises, q$q$ is much greater than in other times. In addition, the response of emerging markets to global events is delayed compared to that of mature markets, and tends to a Gaussian profile on increasing the scale. This approach could be very useful in application to risk and portfolio management in order to detect crises by following the parameter q$q$ in different time scales.     

xF 3 structure function based on the associated Jacobi polynomials

We present the results of the Next-to-leading order (NLO) non-singlet QCD analysis of the experimental data of the CCFR collaboration for the xF ₃ structure function of the deep-inelastic scattering of neutrinos on the nucleon in based on the associated Jacobi polynomials expansion of the structure functions. The structure function is reconstructed from its moments by using the expansion in terms of orthogonal associated Jacobi polynomials. Our results of valence quark distributions are in good agreement with the available theoretical models.     

A contribution to the linear programming approach to joint cost allocation: Methodology and application

The linear programming (LP) approach has been commonly proposed for joint cost allocation purposes. Within a LP framework, the allocation rules are based on a marginal analysis. Unfortunately, the additivity property which is required to completely allocate joint costs fails in presence of capacity, institutional or environmental constraints.     

Financial planning for the preventive maintenance of power distribution systems via fuzzy AHP

One of the most important objectives of electricity distribution companies is to improve the reliability of the distribution networks. To this end, the electricity distribution companies try to optimally use the existing financial resources in the planning of preventive maintenance (PM) programs to reduce the imposed costs on the system due to the failure of network components and to improve the network reliability. In fuzzy analytical hierarchical process (fuzzy AHP) method, the degree of network reliability and the effectiveness of PM budget in the improvement of network reliability are selected as decision criteria in the budget allocation procedure. The areas served by the power distribution network are prioritized relative to each other and are assigned weights based on these priorities. The PM budget is determined based on the obtained weights. The medium voltage distribution network of seven areas in the city of Tehran have been selected for the implementation of the proposed method and the analysis of the obtained results. © 2014 Wiley Periodicals, Inc. Complexity 21: 36–46, 2016