Thermodynamically consistent closure approximation for hard spheres systems

We present a new closure relation that is an extension of the Percus-Yevick approximation. In the proposed closure, we introduce an additional term and a mixing coefficient that can be determined by imposing a condition of thermodynamic self-consistency. Moreover, the mixing coefficient is calculated analytically within a linear approximation. In the case of a monodisperse system of hard spheres, we compare the results of our model to well-established thermodynamic expressions and also to the structural properties of fairly known closure approximations. In the second case, and using an equivalent scheme, the new closure relation is extended to the depletion potential between two large hard spheres immersed in a liquid of small hard spheres. In both cases, the results of our model are in good agreement with numerical simulations performed at intermediate concentrations.     

High-order discontinuous element-based schemes for the inviscid shallow water equations: Spectral multidomain penalty and discontinuous Galerkin methods

Two commonly used types of high-order-accuracy element-based schemes, collocation-based spectral multidomain penalty methods (SMPM) and nodal discontinuous Galerkin methods (DGM), are compared in the framework of the inviscid shallow water equations. Differences and similarities in formulation are identified, with the primary difference being the dissipative term in the Rusanov form of the numerical flux for the DGM that provides additional numerical stability; however, it should be emphasized that to arrive at this equivalence between SMPM and DGM requires making specific choices in the construction of both methods; these choices are addressed. In general, both methods offer a multitude of choices in the penalty terms used to introduce boundary conditions and stabilize the numerical solution. The resulting specialized class of SMPM and DGM are then applied to a suite of six commonly considered geophysical flow test cases, three linear and three non-linear; we also include results for a classical continuous Galerkin (i.e., spectral element) method for comparison. Both the analysis and numerical experiments show that the SMPM and DGM are essentially identical; both methods can be shown to be equivalent for very special choices of quadrature rules and Riemann solvers in the DGM along with special choices in the type of penalty term in the SMPM. Although we only focus our studies on the inviscid shallow water equations the results presented should be applicable to other systems of nonlinear hyperbolic equations (such as the compressible Euler equations) and extendable to the compressible and incompressible Navier-Stokes equations, where viscous terms are included.     

High-order non-reflecting boundary conditions for dispersive waves in polar coordinates using spectral elements

High-order non-reflecting boundary conditions are introduced to create a finite computational space and for the solution of dispersive waves using a spectral element formulation with high-order time integration. Numerical examples are used to demonstrate the synergy of using high-order spatial, time, and boundary discretization. We show that by balancing all numerical errors involved, high-order accuracy can be achieved for unbounded domain problems in polar coordinate systems.     

Parallel hybrid heuristics for the permutation flow shop problem

This paper addresses the Permutation Flowshop Problem with minimization of makespan, which is denoted by Fm|prmu|C _max. In the permutational scenario, the sequence of jobs has to remain the same in all machines. The Flowshop Problem (FSP) is known to be NP-hard when more than three machines are considered. Thus, for medium and large scale instances, high-quality heuristics are needed to find good solutions in reasonable time. We propose and analyse parallel hybrid search methods that fully use the computational power of current multi-core machines. The parallel methods combine a memetic algorithm (MA) and several iterated greedy algorithms (IG) running concurrently. Two test scenarios were included, with short and long CPU times. The tests were conducted on the set of benchmark instances introduced by Taillard (Eur. J. Oper. Res. 64:278?C285, 1993), commonly used to assess the performance of new methods. Results indicate that the use of the MA to manage a pool of solutions is highly effective, allowing the improvement of the best known upper bound for one of the instances.     

Use of isoelectric point and pH to evaluate the synthesis of a nanotubular aluminosilicate

To follow the synthesis of imogolite, transmission electron microscopy is needed. In this paper, the isoelectric point (IEP) and the aging pH are proposed as alternative methods. Two synthetic procedures were used (S-I and S-II), both involving a co-precipitation followed by an aging treatment where the aluminosilicate evolves from proto-imogolite (detected after the co-precipitation step), to imogolite; its formation is reached after 120 h (S-I) or 168 h (S-II) of aging, depending on the co-precipitation method used. In S-I the isoelectric point increases from 7.1 to 10.5, while in S-II it increases from 6.6 to 9.2 during the aging treatment. Additionally, a linear relationship between the IEP and the pH at different aging steps was found. That relationship may be used to follow the process of synthesis by simply measuring the pH, becoming an alternative to more complex methods.     

Stochastic gravitoelectromagnetic inflation

Gravitoelectromagnetic inflation was recently introduced to describe, in an unified manner, electromagnetic, gravitatory and inflaton fields in the early (accelerated) inflationary universe from a 5D vacuum state. In this Letter, we study a stochastic treatment for the gravitoelectromagnetic components AB=(Aμ,φ)$A_B=(A_{\mu },\phi )$, on cosmological scales. We focus our study on the seed magnetic fields on super-Hubble scales, which could play an important role in large scale structure formation of the universe.     

Long-range J(CH) heteronuclear coupling constants in cyclopentane derivatives

Detailed measurements of long-range heteronuclear spin-spin coupling constants, especially (2, 3)J(CH) spin-spin couplings for various cyclopentane derivatives, are reported. The measurements are based on a 2D heteronuclear correlation experiment named G-BIRD(R, X)-CPMG-HSQMBC.     

Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand

A new asymmetric pentadentate ligand was designed to impose low symmetry to trivalent ions. Five-coordinate Fe3+ and Ga3+ complexes were investigated by crystallographic, electrochemical, and electron paramagnetic resonance methods showing enhanced redox reversibility. Calculations were performed to account for the observed trends.     

Optimization and validation of a method for the direct determination of catechin and epicatechin in red wines by HPLC/fluorescence

The present paper describes a direct procedure for the determination of catechin and epicatechin concentrations in red wines employing reverse-phase high performance liquid chromatography (RP HPLC) and detection by fluorescence. The method was performed using a sample volume of 10 µL without dilution. The separation process employed a Chromolith performance RP-18e (100 mm × 4.6 mm) column, and the mobile phase was composed of solvent A: methanol-acetic acid-water (90:8:2) and solvent B: water-acetic acid-methanol (10:2:88) at a flow rate of 1.0 mL min^− 1. Linearity was observed in the range of 1 to 30 mg L^− 1, with limits of detection and quantification of 0.27 and 0.89 mg L^− 1, respectively, for catechin and 0.33 and 1.01 mg L^− 1, respectively, for epicatechin. The precisions estimated by the relative standard deviation were 3.34 and 1.09% for catechin concentrations of 0.5 and 20 mg L^− 1 respectively and 2.82 and 0.49% for epicatechin concentrations of 0.5 and 20 mg L^− 1, respectively. The evaluation of the accuracy was done using an addition/recovery assay. Four wine samples were used, and the recoveries varied from 105 to 108% for catechin and from 97 to 119% for epicatechin. The method was applied to the analysis of red wine samples collected from the São Francisco region, Bahia State, Brazil. Nine samples were analyzed, and the catechin and epicatechin concentrations varied from 7.51 to 73.20 and from 5.08 to 43.32 mg L^− 1, respectively. The concentrations found agree with data reported in the literature.     

Novel access to 1-substituted-benzimidazoles via benzotriazole-mediated synthesis

A one-pot good-yielding synthesis of 1-(alcoxymethyl)-1H-benzimidazoles and 1-((1H-benzimidazol-1-yl)methyl)-1H-benzotriazole from N¹,N²-bis((1H-benzotriazol-1-yl)methyl)benzene-1,2-diamine (3) and alcohols is described. The synthesis of 3 from macrocyclic aminal 6H,13H-5:12,7:14-dimethanedibenzo-[d,i][1,3,6,8]tetraazecine (DMDBTA, 1) and benzotriazole is also described. Both these methods are simple, isolation of the products from the reaction mixtures is easy, and the yields are good.