Three coordination polymers of 5-aminoisophthalic acid with similar benzimidazole derivative ligands: synthesis,structure and DNA-binding studies

Three novel coordination polymers, [Co(NH₂-Aip)(H₂Bibim)] _n (1), [Co(NH₂-Aip)(HBibimop)] _n  √ nH₂O (2) and [Mn(NH₂-Aip) √ H₂O] _n  √ 2nH₂O (3) with NH₂-Aip and similar benzimidazole derivative ligands (NH₂-Aip = 5-aminoisophthalic acid, H₂Bibim = 2,2′-bibenzimidazole and HBibimop = 1,3-bis(benzimidazol-2-yl)-2-oxapropane), have been synthesised under hydrothermal conditions and structurally characterised by single-crystal X-ray diffraction analysis, elemental analysis and IR spectroscopy. 5-Aminoisophthalic acid ligand adopts μ₂-, μ₃- and μ₄-bridge coordination fashion and benzimidazole derivatives exist as terminal- and bridge-mode in complexes 1–3. The intricate hydrogen bonds and π–π stacking interactions in supramolecular framework are discussed. Using the combination of ultraviolet–visible absorption titration and fluorescence spectra, the experimental results show that complexes 1 and 2 bind to DNA in an intercalative mode and their DNA-binding constants (K _b ) are also found.     

Regiospecific Phenyl Esterification to Some Organic Acids Catalyzed by Combined Lewis Acids

A new and efficient method for the preparation of various phenyl esters has been achieved by a simple reaction of an acid with phenol in the presence of anhyd. ZnCl₂ and a catalytic amount of AlCl₃. This combined Lewis acid also catalyzes the selective phenyl esterification to different dioic acids and is very simple and high yielding.     

Prediction of an outcome using NETwork Clusters (NET-C)

Birth weight is a key consequence of environmental exposures and metabolic alterations and can influence lifelong health. While a number of methods have been used to examine associations of trace element (including essential nutrients and toxic metals) concentrations or metabolite concentrations with a health outcome, birth weight, studies evaluating how the coexistence of these factors impacts birth weight are extremely limited. Here, we present a novel algorithm NETwork Clusters (NET-C), to improve the prediction of outcome by considering the interactions of features in the network and then apply this method to predict birth weight by jointly modelling trace element and cord blood metabolite data. Specifically, by using trace element and/or metabolite subnetworks as groups, we apply group lasso to estimate birth weight. We conducted statistical simulation studies to examine how both sample size and correlations between grouped features and the outcome affect prediction performance. We showed that in terms of prediction error, our proposed method outperformed other methods such as (a) group lasso with groups defined by hierarchical clustering, (b) random forest regression and (c) neural networks. We applied our method to data ascertained as part of the New Hampshire Birth Cohort Study on trace elements, metabolites and birth outcomes, adjusting for other covariates such as maternal body mass index (BMI) and enrollment age. Our proposed method can be applied to a variety of similarly structured high-dimensional datasets to predict health outcomes.     

FINITE ELEMENT ANALYSIS OF ANISOTROPIC FLUID SUSPENSIONS

The orientation tensor L is introduced to construct a modified Leslie–Ericksen model for the viscous, incompressible flow of anisotropic suspensions (including electric field effects). This is then utilized to develop a weak variational formulation and finite element scheme for computing the flow and orientation fields. Numerical results are presented for exploratory test problems.     

AN ENTROPY VARIABLE FORMULATION AND APPLICATIONS FOR THE TWO-DIMENSIONAL SHALLOW WATER EQUATIONS

A new symmetric formulation of the two-dimensional shallow water equations and a streamline upwind Petrov–Galerkin (SUPG) scheme are developed and tested. The symmetric formulation is constructed by means of a transformation of dependent variables derived from the relation for the total energy of the water column. This symmetric form is well suited to the SUPG approach as seen in analogous treatments of gas dynamics problems based on entropy variables. Particulars related to the construction of the upwind test functions and an appropriate discontinuity-capturing operator are included. A formal extension to the viscous, dissipative problem and a stability analysis are also presented. Numerical results for shallow water flow in a channel with (a) a step transition, (b) a curved wall transition and (c) a straight wall transition are compared with experimental and other computational results from the literature.     

A PIECEWISE–LINEARIZED METHOD FOR ORDINARY DIFFERENTIAL EQUATIONS: TWO–POINT BOUNDARY–VALUE PROBLEMS

Piecewise-linearized methods for the solution of two-point boundary value problems in ordinary differential equations are presented. These problems are approximated by piecewise linear ones which have analytical solutions and reduced to finding the slope of the solution at the left boundary so that the boundary conditions at the right end of the interval are satisfied. This results in a rather complex system of non-linear algebraic equations which may be reduced to a single non-linear equation whose unknown is the slope of the solution at the left boundary of the interval and whose solution may be obtained by means of the Newton–Raphson method. This is equivalent to solving the boundary value problem as an initial value one using the piecewise-linearized technique and a shooting method. It is shown that for problems characterized by a linear operator a technique based on the superposition principle and the piecewise-linearized method may be employed. For these problems the accuracy of piecewise-linearized methods is of second order. It is also shown that for linear problems the accuracy of the piecewise-linearized method is superior to that of fourth-order-accurate techniques. For the linear singular perturbation problems considered in this paper the accuracy of global piecewise linearizat ion is higher than that of finite difference and finite element methods. For non-linear problems the accuracy of piecewise-linearized methods is in most cases lower than that of fourth-order methods but comparable with that of second-order techniques owing to the linearization of the non-linear terms.     

MULTILEVEL SCHEMES FOR SOLVING UNSTEADY EQUATIONS

In this paper we propose and study various multilevel schemes for solving unsteady equations. Numerical comparisons between the choices of discretization and discussions are made on the Burgers equation in one and two dimensions. In particular we prove the advantage of using a hierarchical ADI solver.     

Tire and soil effects on power loss: Measurement and comparison with finite element model results

In the present study, the effect of vertical load, tire inflation pressure and soil moisture content on power loss in tire under controlled soil bin conditions were investigated. Also a finite element model of tire-soil interaction in order to achieve a suitable model for predicting power loss in tire was created. Increasing the vertical load on the tire had a noteworthy impact on increasing the tire contact volume with the soil, reducing the percentage of slip, and increasing the rolling resistance; although, reducing the load on the tire had the opposite effect. At a constant inflation pressure, by increasing the vertical load on the tire, the amount of power loss due to the rolling resistance and the total power loss in the tire increased. Increase in soil moisture content increased the power loss caused by slip. Increasing the inflation pressure at a constant vertical load, also increasing the soil moisture content, led to an increase in the power loss caused by rolling resistance, and increase total power loss. The obtained error for estimating power loss of rolling resistance and total power loss was satisfactory and confirmed the acceptability of the model for power loss estimation.     

Acoustoelastic effect simulation by time–space finite element formulation based on quadratic interpolation of the acceleration

Acoustoelastic effect describes the change of ultrasound velocity due to the initial stress. Its simulation involves a numerical analysis of nonlinear elastodynamics and requires high accuracy in the time domain. A time–space finite element formulation, derived from the quadratic interpolation of the acceleration within a time segment, is proposed for an accurate simulation of the acoustoelastic effect in the present study. Ten different integration schemes are generated based on this formulation and nine of them are found to be conditionally stable. Among the nine stable schemes, one is found to obtain a spectral radius of one when the normalized step ratio is less than 5.477, indicating no numerical dissipation or numerical divergence. Compared with integration schemes from previous studies, this integration scheme demonstrates better performance in calculation accuracy and energy conservation. A two-stage approach, namely the static stage and the dynamic stage, has been employed in the simulation of the acoustoelastic effect. The former stage is adopted to obtain the initial stress and the latter stage, where the proposed integration scheme is implemented, is adopted to simulate the ultrasound propagation in an initial stress state. The simulation results of the dynamic stage show that the ultrasound velocity increases in a compression stress state and decreases in a tension stress state for aluminum alloy, which is in good agreement with previous experimental studies. Together with the simulation result of the static stage, it is conjectured that the acoustoelastic effect results from the stress-dependent elastic modulus.