Free surface Stokes flows obstructed by multiple obstacles

Gravity‐driven Stokes flow down an inclined plane over and around multiple obstacles is considered. The flow problem is formulated in terms of a boundary integral equation and solved using the boundary element method. A Hermitian radial basis function (RBF) is used for the interpolation of the free surface, generation of the unit normal and curvature, and to prescribe the far‐field conditions. For flow over an obstacle, hemispheres are taken. For flow around an obstacle, circular cylinders are modelled and the contact angle condition on the obstacle/free surface intersection specified using the RBF formulation. Explicit profiles are produced for flow over and around two obstacles placed in various locations relative to one another. Interaction due to two obstacles is given by comparisons made with the profiles for flow over and around individual obstacles. In general, when the obstacles are separated by a sufficiently large distance the flow profiles are identical to a single obstacle analysis. For flow over and around two obstacles in‐line with the incident flow, effects of the governing parameters are examined, with variations in plane inclination angle, Bond number, obstacle size, and in the case of obstacles intersecting the free surface, static contact angle is considered. Finally flows over and around three obstacles are modelled. Copyright © 2009 John Wiley & Sons, Ltd.     

Orbital Energy Order and the Through Bond Interaction in Homonuclear Diatomic Molecules

The homonuclear diatomic molecules are the simplest systems having both the σ framework and the lone pair orbitals n_a and _b for investigating their through space and through bond interaction. The striking orbital energy order n_g～ n_a+ n_b > n_n ～ n_a - n_b has been accounted for by the through bond interaction. However, when the p-content in the lone pair orbitals n_a and n_b decreases, one may have the reverse orbital energy order: n_g < n_g. A reverse orbital energy order has been found in F₂ and Cl₂, whose n_a and n_b are almost pure s-type atomic orbitals. The reverse order also occurs in molecule N₂ when the internuclear distance is larger man 1.5 Å. It is also found that the detail through space and through bond interaction and the eventual orbital energy order for n_g and n_u can be accounted for by the Fock operator within the localized molecular orbital space.     

Optimisation of a flow injection system with electrochemical detection using the desirability function: Application to the determination of hydroquinone in cosmetics

A procedure is proposed in which the determination of hydroquinone using a flow injection system with electrochemical detection is described. Size and coefficient of variation of the signal are optimised by a desirability function and a central composite design. The robustness of the optimum reached in the optimisation step is evaluated by means a Plackett-Burman design. The optimised FIA system is able to determine hydroquinone with a minimum detectable net concentration of 10 μg l⁻¹ with a false positive probability of 0.05 and a false negative probability less than 0.05. In samples of bleaching cream, the proposed procedure has a recovery of 102.2% with standard deviation of 4.4% and a relative error of 6.2%.     

Restructuring and Activation of Cu(111) under Electrocatalytic Reduction Conditions

The dynamic restructuring of Cu surfaces in electroreduction conditions is of fundamental interest in electrocatalysis. We decode the structural dynamics of a Cu(111) electrode under reduction conditions by joint first-principles calculations and operando electrochemical scanning tunneling microscopy (ECSTM) experiments. Combining global optimization and grand canonical density functional theory, we unravel the potential- and pH-dependent restructuring of Cu(111) in acidic electrolyte. At reductive potential, Cu(111) is covered by a high density of H atoms and, below a threshold potential, Cu adatoms are formed on the surface in a (4×4) superstructure, a restructuring unfavorable in vacuum. The strong H adsorption is the driving force for the restructuring, itself induced by the electrode potential. On the restructured surface, barriers for hydrogen evolution reaction steps are low. Restructuring in electroreduction conditions creates highly active Cu adatom sites not present on Cu(111).     

Molecular speciation of microparticles: application of pattern recognition techniques to laser microprobe mass spectrometric data

Attempts were made to enhance the ability of laser microprobe mass spectrometry (LAMMS) to identify molecular species in individual microparticles by applying pattern recognition methods. Principal component analysis (PCA) and canonical discriminant analysis were applied to LAMMS data for nickel-containing environmental particles. Detailed comparison of the two statistical methods demonstrated the utility of PCA. The successful application was highly dependent on the use of appropriate spectral normalization and feature extraction techniques prior to PCA. Although the test system involved only a small number of standard compounds, the LAMMS data were complicated by the effects of intra-particle heterogeneity common to environmental samples and by instrumental limitations. Pattern recognition techniques provided more accurate quantitative assignments of molecular species than were available by qualitative inspection of characteristic cluster ions or by simple spectral subtraction to compare particle data with a library of standard compounds. Results were substantiated by comparison with bulk analysis studies using wet chemical techniques.     

Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation[J. Chem. Phys. 147 , 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" scheme[J. Chem. Phys. 147 , 034109 (2017)] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation is proposed for understanding efficient stochastic thermostatting processes with molecular dynamics.     

Comment on the paper: H.-E. Hwang, P. Han, Theoretical analysis for surface tilt and translation detection based on speckle photography in the Fresnel domain, Opt. Commun. 282 (2009) 351-354

In a recent paper [H.-E. Hwang, P. Han, Opt. Commun. 282 (2009) 351] a speckle based metrology system is proposed which it is claimed provides significant advantages over existing systems. In this paper, we show that the discussion presented in [H.-E. Hwang, P. Han, Opt. Commun. 282 (2009) 351] is deficient, and that several of the statements made are incorrect and/or misleading.     

Neutrino Oscillations in Exotic Geometries and the Equivalence Principle Violation

Taking into account the violation of the equivalence principle, we analyze the propagation of neutrinos in the gravitational field generated by wormholes. The analysis is performed for massive and massless neutrinos. By using the constraints on the (negative) mass of wormholes, which is of the order of stellar-substellar masses, we determine constraints on f which characterizes the degree of violation of the equivalence principle.     

Generalized Uncertainty Principle in a Simple Varying Speed of Light Model

In this paperwewill derive a generalized uncertainty principle (GUP) in a simple varying speed of light (VSL) model. First we will show that VSL is an immediate consequence of GUP. Then, within the framework of a simple VSL model, we will show that GUP can be expressed as a function of cosmological scale factor. This expression gives two main results: uncertainties in position and momentum are actually cosmological models dependent and these uncertainties depend on mass and momentum of the particle under consideration. The relationship between matter content of the Universe and the values of uncertainties in early stages of the evolution of the Universe will be discussed in a mini-superspace approach.