On the temperature Dependence of the orientational Order Parameter in the Nematic Phase of Cyanophenyl Behzoates

The orientational order parameters fot two liquid crystal materials, 4-cyanophenyl 4-butylbenzoate and 4-cyanophenyl 4-pentylbenzoate, have been derived by measuring the change in the refractive index as function of temperature. The order parameters are compared with MaierSaupe theory, and the sharpness of the transitions has been shown using the Haller's plot.     

Importance of verifying queue model assumptions before planning with simulation software

This case study uses empirical data gathered at an Australian refinery to verify the assumptions for queue distributions before using special-purpose software to plan the off-road-truck hauling of titanium dioxide to a refinery (n = 773). Easy-to-use spreadsheet software is utilized to verify assumptions for queue models. Managers are able to make decisions based on economic implications of queue models to avoid making costly planning mistakes. Analysts can use nonparametric hypothesis-testing techniques to verify distribution assumptions for optimization without having to write hard-to-maintain and complex algebraic linear equations or nonlinear search routines.     

Is the US stock market becoming weakly efficient over time? Evidence from 80-year-long data

We propose a degree of market efficiency in terms of entropy concepts. The relative efficiency for the US stock market varies over time from 1929 to 2012, with a slight decline in the past 10 years.     

Issue Information

An integrated finite element method (FEM) is proposed to simulate incompressible two‐phase flows with surface tension effects, and three different surface tension models are applied to the FEM to investigate spurious currents and temporal stability. A Q2Q1 element is adopted to solve the continuity and Navier–Stokes equations and a Q2‐iso‐Q1 to solve the level set equation. The integrated FEM solves pressure and velocity simultaneously in a strongly coupled manner; the level set function is reinitialized by adopting a direct approach using interfacial geometry information instead of solving a conventional hyperbolic‐type equation. In addition, a consistent continuum surface force (consistent CSF) model is utilized by employing the same basis function for both surface tension and pressure variables to damp out spurious currents and to estimate the accurate pressure distribution. The model is further represented as a semi‐implicit manner to improve temporal stability with an increased time step. In order to verify the accuracy and robustness of the code, the present method is applied to a few benchmark problems of the static bubble and rising bubble with large density and viscosity ratios. The Q2Q1‐integrated FEM coupled with the semi‐implicit consistent CSF demonstrates the significantly reduced spurious currents and improved temporal stability. The numerical results are in good qualitative and quantitative agreements with those of the existing studies. Copyright © 2015 John Wiley & Sons, Ltd.     

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Homogeneity of variance and correlation coefficients is one of assumptions in the analysis of longitudinal data.However, the assumption can be challenged. In this paper, we mainly propose and analyze nonlinear mixed effects models for longitudinal data with exponential correlation covariance structure, intend to introduce Huber's function in the log likelihood function and get robust estimation (M-estimation) by Fisher scoring method. Score test statistics for homogeneity of variance and correlation coefficient based on M-estimation are then studied. A simulation study is carried to assess the performance of test statistics and the method we proposed in the paper is illustrated by an actual data example.     

A semiempirical approach to ligand‐binding affinities: Dependence on the Hamiltonian and corrections

We present a combination of semiempirical quantum‐mechanical (SQM) calculations in the conductor‐like screening model with the MM/GBSA (molecular‐mechanics with generalized Born and surface‐area solvation) method for ligand‐binding affinity calculations. We test three SQM Hamiltonians, AM1, RM1, and PM6, as well as hydrogen‐bond corrections and two different dispersion corrections. As test cases, we use the binding of seven biotin analogues to avidin, nine inhibitors to factor Xa, and nine phenol‐derivatives to ferritin. The results vary somewhat for the three test cases, but a dispersion correction is mandatory to reproduce experimental estimates. On average, AM1 with the DH2 hydrogen‐bond and dispersion corrections gives the best results, which are similar to those of standard MM/GBSA calculations for the same systems. The total time consumption is only 1.3–1.6 times larger than for MM/GBSA. © 2012 Wiley Periodicals, Inc.     

Mechanics of atoms interacting with a carbon nanotorus: optimal configuration and oscillation behaviour

In this paper, we investigate a carbon nanotorus as a caged molecular structure interacting with an atom. Assuming that the atom is located along the central axis perpendicular to the torus, the interaction energy of the system is determined using the continuum approximation together with the Lennard-Jones potential. This approach avoids the intensive computational calculations that are involved in other modelling approaches. Numerical results are presented in terms of dimensionless variables. The results show that the optimal major radius of the torus has a linear relationship with its minor radius when the atom is symmetrically situated along the torus axis. When the atom is offset from this axis, the minimum energy location shifts away from the centre as the ratio of the major and minor radii exceeds the value of 0.90. Finally, the oscillatory behaviour for the carbon atom is investigated. Our findings predict a novel nano-oscillator which can produce frequencies in the gigahertz range.     

Asymptotic expansion homogenization of discrete fine-scale models with rotational degrees of freedom for the simulation of quasi-brittle materials

Discrete fine-scale models, in the form of either particle or lattice models, have been formulated successfully to simulate the behavior of quasi-brittle materials whose mechanical behavior is inherently connected to fracture processes occurring in the internal heterogeneous structure. These models tend to be intensive from the computational point of view as they adopt an “a priori” discretization anchored to the major material heterogeneities (e.g. grains in particulate materials and aggregate pieces in cementitious composites) and this hampers their use in the numerical simulations of large systems. In this work, this problem is addressed by formulating a general multiple scale computational framework based on classical asymptotic analysis and that (1) is applicable to any discrete model with rotational degrees of freedom; and (2) gives rise to an equivalent Cosserat continuum. The developed theory is applied to the upscaling of the Lattice Discrete Particle Model (LDPM), a recently formulated discrete model for concrete and other quasi-brittle materials, and the properties of the homogenized model are analyzed thoroughly in both the elastic and the inelastic regime. The analysis shows that the homogenized micropolar elastic properties are size-dependent, and they are functions of the RVE size and the size of the material heterogeneity. Furthermore, the analysis of the homogenized inelastic behavior highlights issues associated with the homogenization of fine-scale models featuring strain-softening and the related damage localization. Finally, nonlinear simulations of the RVE behavior subject to curvature components causing bending and torsional effects demonstrate, contrarily to typical Cosserat formulations, a significant coupling between the homogenized stress–strain and couple-curvature constitutive equations.     

Using polarizable POSSIM force field and fuzzy‐border continuum solvent model to calculate pKa shifts of protein residues

Our Fuzzy‐Border (FB) continuum solvent model has been extended and modified to produce hydration parameters for small molecules using POlarizable Simulations Second‐order Interaction Model (POSSIM) framework with an average error of 0.136 kcal/mol. It was then used to compute pK _a shifts for carboxylic and basic residues of the turkey ovomucoid third domain (OMTKY3) protein. The average unsigned errors in the acid and base pK _a values were 0.37 and 0.4 pH units, respectively, versus 0.58 and 0.7 pH units as calculated with a previous version of polarizable protein force field and Poisson Boltzmann continuum solvent. This POSSIM/FB result is produced with explicit refitting of the hydration parameters to the pK _a values of the carboxylic and basic residues of the OMTKY3 protein; thus, the values of the acidity constants can be viewed as additional fitting target data. In addition to calculating pK _a shifts for the OMTKY3 residues, we have studied aspartic acid residues of Rnase Sa. This was done without any further refitting of the parameters and agreement with the experimental pK _a values is within an average unsigned error of 0.65 pH units. This result included the Asp79 residue that is buried and thus has a high experimental pK _a value of 7.37 units. Thus, the presented model is capable or reproducing pK _a results for residues in an environment that is significantly different from the solvated protein surface used in the fitting. Therefore, the POSSIM force field and the FB continuum solvent parameters have been demonstrated to be sufficiently robust and transferable. © 2016 Wiley Periodicals, Inc.     

An investigation of Forex market efficiency based on detrended fluctuation analysis: A case study for Iran

The efficient market hypothesis (EMH) states that asset prices fully reflect all available information. As a result, speculators cannot predict the future behavior of asset prices and earn excess profits at least after adjusting for risk. Although initial tests of the EMH were performed on stock market data, the EMH was soon applied to other markets including foreign exchange (FX). This study uses the detrended fluctuation analysis (DFA) technique to test 01:12:2005–18:04:2010 Iranian Rial/US Dollar exchange rate time series data to see if it can be explained by the weak form of the EMH. Moreover, to determine changes in the degree of inefficiency over time, the whole period has been divided into four subperiods. The study shows that the Iranian Forex market (the Rial/Dollar case) is weak-form inefficient over the whole period and in each of the subperiods. However, the degree of inefficiency is not constant over time. The findings suggest that profitable risk-adjusted trades could be made using past data.