On the approximation of local efflux/influx bed discharge in the shallow water equations based on a wave propagation algorithm

In cities, flood waves may propagate over street surfaces below which lie complicated pipe networks used for storm drainage and sewage. The flood and pipe flows can interact at connections between the underground pipes and the street surface. The present paper examines this interaction, using the shallow water equations to model the flood wave hydrodynamics. Sources and sinks in the mass conservation equation are used to model the pipe inflow and outflow conditions at bed connections. We consider the problem reduced to one dimension. The shallow water equations are solved using a Godunov‐type wave propagation scheme. Wave speeds are modified in the wave propagation algorithm to enable flows to be simulated over nearly dry beds and dry states. First, the model is used to simulate vertical flows through finite gaps in the bed. Next, the interaction of the vertical flows with a dam break flow is considered for both dry and wet beds. An efflux number, En, is defined based on the vertical efflux velocity and the gap length. Comparisons are made with numerical predictions from STAR‐CD, a commercial Navier–Stokes solver that models the free‐surface motions, and a parameter study is undertaken to investigate the effect of the one‐dimensional approximation of the present model, for a range of non‐dimensional efflux numbers. It is found that the shallow flow model gives sensible predictions at all time provided En<0.5, and for long durations for En>0.5. Dam break flow over an underground connecting pipe is also considered. Copyright © 2010 John Wiley & Sons, Ltd.     

Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal

Different biomolecular force fields (OPLS‐AA, AMBER03, and GROMOS96) in conjunction with SPC, SPC/E and TIP3P water models are assessed for molecular dynamics simulations in a tetragonal lysozyme crystal. The root mean square deviations for the C_a atoms of lysozymes are about 0.1 to 0.2 nm from OPLS‐AA and AMBER03, smaller than 0.4 nm from GROMOS96. All force fields exhibit similar pattern in B‐factors, whereas OPLS‐AA and AMBER03 accurately reproduce experimental measurements. Despite slight variations, the primary secondary structures are well conserved using different force fields. Water diffusion in the crystal is approximately ten‐fold slower than in bulk phase. The directional and average water diffusivities from OPLS‐AA and AMBER03 along with SPC/E model match fairly well with experimental data. Compared to GROMOS96, OPLS‐AA and AMBER03 predict larger hydrophilic solvent‐accessible surface area of lysozyme, more hydrogen bonds between lysozyme and water, and higher percentage of water in hydration shell. SPC, SPC/E and TIP3P water models have similar performance in most energetic and structural properties, but SPC/E outperforms in water diffusion. While all force fields overestimate the mobility and electrical conductivity of NaCl, a combination of OPLS‐AA for lysozyme and the Kirkwood‐Buff model for ions is superior to others. As attributed to the steric restraints and surface interactions, the mobility and conductivity in the crystal are reduced by one to two orders of magnitude from aqueous solution. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Polyethylene glycol‐bound Ru catalyst for asymmetric transfer hydrogenation of aromatic ketones in water

A new polyethylene glycol‐supported chiral monosulfonamide was synthesized from (R,R)‐1,2‐diaminocyclohexane and shown to act as a ligand for ruthenium(II)‐catalyzed asymmetric transfer hydrogenation of aromatic ketones in neat water using sodium formate as the hydrogen source. Good enantioselectivities were obtained and the catalyst could be easily separated from the reaction mixture and reused several times. Copyright © 2011 John Wiley & Sons, Ltd.     

An eigenvector‐based linear reconstruction approach for time stepping in discontinuous Galerkin scheme used to solve shallow water equations

Discontinuous Galerkin (DG) methods have shown promising results for solving the two‐dimensional shallow water equations. In this paper, the classical Runge–Kutta (RK) time discretisation is replaced by the eigenvector‐based reconstruction (EVR) that allows the second‐order time accuracy to be achieved within a single time‐stepping procedure. Moreover, the EVRDG approach yields stable solutions near drying and wetting fronts, whereas the classical RKDG approach yields instabilities. The proposed EVRDG technique is compared with the original RKDG approach on various test cases with analytical solutions. The EVRDG solutions are shown to be as accurate as those obtained with the RKDG scheme. Besides, the EVRDG scheme is 1.6 times faster than the RKDG method. Simulating dambreaks involving dry beds confirms that EVRDG scheme gives correct solutions, whereas the RKDG method yields instabilities. Copyright © 2012 John Wiley & Sons, Ltd.     

A simple finite volume method for the shallow water equations

We present a new finite volume method for the numerical solution of shallow water equations for either flat or non-flat topography. The method is simple, accurate and avoids the solution of Riemann problems during the time integration process. The proposed approach consists of a predictor stage and a corrector stage. The predictor stage uses the method of characteristics to reconstruct the numerical fluxes, whereas the corrector stage recovers the conservation equations. The proposed finite volume method is well balanced, conservative, non-oscillatory and suitable for shallow water equations for which Riemann problems are difficult to solve. The proposed finite volume method is verified against several benchmark tests and shows good agreement with analytical solutions.     

The preparation of amphiphilic core‐shell nanospheres by using water‐soluble macrophotoinitiator

The amphiphilic poly(AM‐co‐SA)‐ITXH macrophotoinitiator was synthesized by precipitation photopolymerization under UV irradiation with isopropylthioxanthone (ITX) as free radical photoinitiator. A novel method has been developed to prepare amphiphilic core‐shell polymer nanospheres via photopolymerization of methyl methacrylate (MMA) in aqueous media, with amphiphilic copolymer macrophotoinitiator poly(AM‐co‐SA)‐ITXH. During polymerization, the amphiphilic macroradicals underwent in situ self‐assembly to form polymeric micelles, which promoted the emulsion polymerization of the monomer. Thus, amphiphilic core‐shell nanospheres ranging from 70 to 140 nm in diameter were produced in the absence of surfactant. The conversion of the monomer, number average molecular weights (M_n), and particle size were found to be highly dependent on the macrophotoinitiator and monomer concentration. The macrophotoinitiator and amphiphilic particles were characterized by FTIR, UV‐vis, ¹H NMR, TEM, DSC, and contact angle measurements. The results showed the particles had well‐defined amphiphilic core‐shell structure. This new method is scientifically and technologically significant because it provides a commercially viable route to a wide variety of novel amphiphilic core‐shell nanospheres. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 48: 936–942, 2010     

Determination of Nitrite by a Modified Electrode of Poly(1-Naphthylamine) Film Doped with Dawson-Type Heteropolyanions

 The voltammetric behavior of the electrode modified with poly(1-naphthylamine) film doped with α-P₂W₁₈ heteropolyanions was investigated. The concentration of the modifier, the acidity of the medium and the scan range of potential had obvious effects on the electrochemical characteristics of the electrode. The electrocatalytical characteristics of the film electrode were studied by cyclic voltammetry and other methods. It is suggested that the electrocatalytic reaction of nitrite is controlled by its diffusion. The applicability of the electrode was assessed by the determination of nitrite in waste-water. Determination limit for nitrite was 5 × 10⁻⁷ mol.L⁻¹. Received August 23, 1999. Revision January 2, 2001     

Influence of cubic nonlinearity on the dispersion relation for long waves on a water surface

The influence of cubic nonlinearity on the dispersion relation for long waves on a water surface is analyzed. In the long wavelength limit, it is shown that the dispersion relation is not affected by the cubic terms. The results are compared with the dispersion relation for stationary solutions to the Korteweg—de Vries equation.     

Determination of total copper in haemodialysis water by differential-pulse anodic stripping voltammetry

An anodic stripping voltammetric method was developed in order to determine copper in the water used to prepare haemodialysis solutions. The interference from organic matter was overcome by high-pressure bomb mineralization. The electrochemical results were compared with those obtained by using graphite furnace atomic absorption spectrometry and the correlation was excellent (r = 0.983, p < 0.001). The detection limit was 0.2 μg l^?1 copper.