Application of THz Vibrational Spectroscopy to Molecular Characterization and the Theoretical Fundamentals: An Illustration Using Saccharide Molecules

This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and mid‐IR vibrational spectroscopy; (2) the selection rules for THz vibrational spectroscopy as applied to crystalline and amorphous systems; (3) a normal mode simulation, using α‐l ‐xylose as an example; and (4) a rigorous mode analysis to quantify the percentage contributions of the intermolecular and intramolecular vibrations to the normal mode of interest.     

Hydrodynamic instability of premixed flame propagating in narrow planar channel in the presence of gas flow

The paper analyses the hydrodynamic instability of a flame propagating in the space between two parallel plates in the presence of gas flow. The linear analysis was performed in the framework of a two-dimensional model that describes the averaged gas flow in the space between the plates and the perturbations development of two-dimensional combustion wave. The model includes the parametric dependences of the flame front propagation velocity on its local curvature and on the combustible gas velocity averaged along the height of the channel. It is assumed that the viscous gas flow changes the surface area of the flame front and thereby affects the propagation velocity of the two-dimensional combustion wave. In the absence of the influence of the channel walls on the gas flow, the model transforms into the Darrieus–Landau model of flame hydrodynamic instability. The dependences of the instability growth rate on the wave vector of disturbances, the velocity of the unperturbed gas flow, the viscous friction coefficients and other parameters of the problem are obtained. It is shown that the viscous gas flow in the channel can lead, in some cases, to a significant increase in instability compared with a flame propagating in free space. In particular, the instability increment depends on the direction of the gas flow with respect direction of the flame propagation. In the case when the gas flow moves in the opposite direction to the direction of the flame propagation, the pulsating instability can appear.     

Asymptotic analysis for multi-objective sequential stochastic assignment problems

ABSTRACT

We provide an asymptotic analysis of multi-objective sequential stochastic assignment problems (MOSSAP). In MOSSAP, a fixed number of tasks arrive sequentially, with an n-dimensional value vector revealed upon arrival. Each task is assigned to one of a group of known workers immediately upon arrival, with the reward given by an n-dimensional product-form vector. The objective is to maximize each component of the expected reward vector. We provide expressions for the asymptotic expected reward per task for each component of the reward vector and compare the convergence rates for three classes of Pareto optimal policies.     

周期性管柱信道的声波通信技术研究综述

井下声波通信技术利用周期性管柱信道实时传输声波数据，相比于其他通信方式，具有适应性好、复杂度低、传输效率高等优点，在随钻地质导向、油水井监测等方面有广阔的应用前景，是发展智能油田的关键技术之一。本文主要综述上世纪90年代以来关于信道物理模型、信道容量、声信号调制与接收方法等关键问题的研究历程，并对通信系统的设计要点与国内外相关产品的现场应用进行梳理，为后续的技术改进提供依据。     

Analysis of polymer drag reduction mechanisms from energy budgets

The transfer of energy in drag reducing viscoelastic flows is analyzed through a sequence of energetic budgets that include the mean and turbulent kinetic energy, and the mean polymeric energy and mean elastic potential energy. Within the context of single-point statistics, this provides a complete picture of the energy exchange between the mean, turbulent and polymeric fields. The analysis utilizes direct simulation data of a fully developed channel flow at a moderately high friction Reynolds number of 1000 and at medium (30%) and high (58%) drag reduction levels using a FENE-P polymeric model.Results show that the primary effect of the interaction between the turbulent and polymeric fields is to transfer energy from the turbulence to the polymer, and that the magnitude of this transfer does not change between the low and high drag reduction flows. This one-way transfer, with an amplitude independent of the drag reduction regime, comes in contradiction with the purely elastic coupling which is implicit within the elastic theory of the polymer drag reduction phenomenon by Tabor and De Gennes (Europhys. Lett. 2, pp. 519–522, 1986).     

Weighted averaged equations for modeling velocity profiles of 1D steady open channel flows

A new mathematical algorithm is proposed to address the essential details of vertical distributions of horizontal velocity for one‐dimensional steady open‐channel flow. This new algorithm comprises a system of weighted averaged equations developed from corresponding Reynolds equations by performing weighted average operations instead of conventional depth average operations. It is the system of weighted averaged equations, instead of the vertical grids, that allows for more hydraulic coefficients identifiable. It can be thought of as an extension of the St. Venant equations to address the vertical distributions of horizontal velocities, as well as the water surface profiles. To avoid the difficult expansion of governing partial differential equations in high order, an indirect scheme is proposed to solve hydraulic variables through their weighted average values. The governing partial differential equations are generated by using a variety of weight functions, and the weighted averages of relevant hydraulic variables are taken as the unknown independent variables to be solved first. Then, on the basis of the values and polynomial expansions of these weighted averaged velocities, a system of linear algebraic equations is generated and the unknown hydraulic variables or their coefficients are easily solved. Note that the new model is not proposed to compete with any three‐dimensional models in modeling accuracy or accommodation ability to all conditions. It just provides a valuable option to study the vertical structure of flow in open channels where only essential detail and reasonable accuracy of vertical distributions are required, and the data availability and other conditions limit the application of fully three‐dimensional models. The performance of the model is evaluated with experimental data of flows in two different flumes. It is shown that the model well predicted the velocity profiles of sections along the centerlines of these flumes with reasonable accuracy and essential details of vertical distributions of horizontal velocity. Copyright © 2013 John Wiley & Sons, Ltd.     

VIBRATIONAL SPECTRA AND NORMAL COORDINATE ANALYSIS OF 1,2-BIS(2-FORMYLGLYCINEBENZENESULFENYL) ETHANE Pd(II) DICHLORIDE COMPLEX

The normal coordinate analysis of the title complex, 1,2-bis(2-formylglycinebenzenesulfenyl) ethane Pd(II) dichloride has been carried out by using the Urey-Bradley force field. According to the molecular structure determined by x-ray crystallographic analysis, 182 internal coordinates were established and 112 theoretical vibration frequencies agree well with the observed values with the average difference of 2.53 cm^?1 and the maximum deviation of 16.0 cm^?1.     

Discrete filter operators for large‐eddy simulation using high‐order spectral difference methods

The combination of a high‐order unstructured spectral difference (SD) spatial discretization scheme with sub‐grid scale (SGS) modeling for large‐eddy simulation is investigated with particular focus on the consistent implementation of a structural mixed model based on the scale similarity hypothesis. The difficult task of deriving a consistent formulation for the discrete filter within the SD element of arbitrary order led to the development of a new class of three‐dimensional constrained discrete filters. The discrete filters satisfy a set of selected criteria and are completely local within the SD element. Their weights can be automatically computed at run time from the number of solution points within each element and the expected filter cutoff length scale. The novel discrete filters can be applied to any SGS model involving explicit filtering and to a broad class of high‐order discontinuous finite element numerical schemes. The code is applied to the computation of turbulent channel flows at three Reynolds numbers, namely Re_τ = 180, 395, and 590 (based on the friction velocity u_τ and channel half‐width δ). Results from computations with and without the SGS model are compared against results from direct numerical simulation. The numerical experiments suggest that the results are sensitive to the use of the SGS model, even when a high‐order numerical scheme is used, especially when the grid resolution is kept relatively low and mostly in terms of resolved Reynolds stresses. Results obtained using existing filters based on the projection of the solution over lower‐order polynomial bases are also shown and demonstrate that these filters are inadequate for SGS modeling purposes, mostly because of their inability to enforce the selected cutoff length scale with sufficient accuracy. The use of the similarity mixed formulation proved to be particularly accurate in reproducing SGS interactions, confirming that its well‐known potential can be realized in conjunction with state‐of‐the‐art high‐order numerical schemes.Copyright © 2012 John Wiley & Sons, Ltd.     

Environmental implications for online retailing

Recent press has highlighted the environmental benefits associated with online shopping, such as emissions savings from individual drivers, economies of scale in package delivery, and decreased inventories. We formulate a dual channel model for a retailer who has access to both online and traditional market outlets to analyze the impact of customer environmental sensitivity on its supply. In particular, we analyze stocking decisions for each channel incorporating price dependent demand, customer preference/utility for online channels, and channel related costs. We compare and contrast results from both deterministic and stochastic models, and utilize numerical examples to illustrate the implications of industry specific factors on these decisions. Finally, we compare and contrast the findings for disparate industries, such as electronics, books and groceries.     

Synthesis and characterization of a new dimeric polyoxometalate based on Anderson-type polyoxoanions and a trinuclear lanthanide coordination complex

An unusual compound, H₅[(C₆NO₂H₄)₄(H₂O)₁₅Nd₃][IMo₆O₂₄]₂·13.5H₂O (1) has been synthesized and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis (TGA), and single crystal X-ray diffraction. Compound 1 consists of two [IMo₆O₂₄]^5? units joined by a trinuclear neodymium-pyridine-4-carboxylic acid complex, resulting in a dimeric polyoxometalate, which further interact via weak intermolecular interactions to form a three-dimensional supramolecular framework with channels. To the best of our knowledge, no analogous dimeric polyoxometalate structure composed of an Anderson-type polyoxometalate has been reported in the literature.