Ag-doped hydroxyapatite as efficient adsorbent for removal of Congo red dye from aqueous solution: Synthesis, kinetic and equilibrium adsorption isotherm analysis

In the present study a versatile and efficient adsorbent with high adsorption capacity for adsorption of Congo red dye in aqueous solution at ambient temperature without adjusting any pH is presented over the Ag modified calcium hydroxyapatite (CaHAp). CaHAp and Ag-doped CaHAp materials were synthesized using facile aqueous precipitation method. The physico-chemical properties of the materials were determined by powder X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, Transmission electron microscopy (TEM), UV-Visible spectroscopy, N-2 physisorption and acidity was determined by n-butylamine titration and pyridine adsorption methods. XRD analysis confirmed all adsorbents exhibit hexagonal CaHAp structure with P6(3)/m space group. TEM analysis confirms the rod like morphology of the adsorbents and the average length of the rods were in the range of 40-45 nm. Pyridine adsorption results indicate increase in number of Lewis acid sites with Ag doping in CaHAp. Adsorption capacity of CaHAp was found increased with Ag content in the adsorbents. Ag (10): CaHAp adsorbent showed superior adsorption performance among all the adsorbents for various concentrations of Congo red (CR) dye in aqueous solutions. The amount of CR dye adsorbed on Ag (10): CaHAp was found to be 49.89-267.81 mg g(-1) for 50-300 ppm in aqueous solution. A good correlation between adsorption capacity and acidity of the adsorbents was observed. The adsorption kinetic data of adsorbents fitted well with pseudo second-order kinetic model with correlation coefficients ranged from 0.998 to 0.999. The equilibrium adsorption data was found to best fit to the Langmuir adsorption isotherm model. (C) 2015 Elsevier Inc. All rights reserved.

Prediction of electronically nonadiabatic decomposition mechanisms of isolated gas phase nitrogen-rich energetic salt: Guanidium-triazolate

Electronically nonadiabatic decomposition pathways of guanidium triazolate are explored theoretically. Nonadiabatically coupled potential energy surfaces are explored at the complete active space self-consistent field (CASSCF) level of theory. For better estimation of energies complete active space second order perturbation theories (CASPT2 and CASMP2) are also employed. Density functional theory (DFT) with B3LYP functional and MP2 level of theory are used to explore subsequent ground state decomposition pathways. In comparison with all possible stable decomposition products (such as, N-2, NH3, HNC, HCN, NH2CN and CH3NC), only NH3 (with NH2CN) and N-2 are predicted to be energetically most accessible initial decomposition products. Furthermore, different conical intersections between the S-1 and S-0 surfaces, which are computed at the CASSCF(14,10)/6-31G(d) level of theory, are found to play an essential role in the excited state deactivation process of guanidium triazolate. This is the first report on the electronically nonadiabatic decomposition mechanisms of isolated guanidium triazolate salt. (C) 2015 Elsevier B.V. All rights reserved.

EXACT INTERNAL CONTROLLABILITY FOR THE WAVE EQUATION IN A DOMAIN WITH OSCILLATING BOUNDARY WITH NEUMANN BOUNDARY CONDITION

In this paper, we study the exact controllability of a second order linear evolution equation in a domain with highly oscillating boundary with homogeneous Neumann boundary condition on the oscillating part of boundary. Our aim is to obtain the exact controllability for the homogenized equation. The limit problem with Neumann condition on the oscillating boundary is different and hence we need to study the exact controllability of this new type of problem. In the process of homogenization, we also study the asymptotic analysis of evolution equation in two setups, namely solution by standard weak formulation and solution by transposition method.

Electromechanical analysis of piezoelectric bimorph actuator in static state considering the nonlinearity at high electric field

This article contains electromechanical analysis of a piezoelectric bimorph actuator at high electric field by incorporating second-order constitutive equations of piezoelectric material. Tip deflection, block force, block moment, block load, output strain energy, output energy density, input electrical energy, and energy efficiency are analytically derived for the actuator at high electric field. The analysis shows that output energy and energy density increase more rapidly at high electric field, compared to the prediction by the linear model. The analysis shows energy efficiency depends on electric field. Some analytical results are validated with the published experimental results.

A peridynamic theory for linear elastic shells

A state-based peridynamic formulation for linear elastic shells is presented. The emphasis is on introducing, possibly for the first time, a general surface based peridynamic model to represent the deformation characteristics of structures that have one geometric dimension much smaller than the other two. A new notion of curved bonds is exploited to cater for force transfer between the peridynamic particles describing the shell. Starting with the three dimensional force and deformation states, appropriate surface based force, moment and several deformation states are arrived at. Upon application on the curved bonds, such states yield the necessary force and deformation vectors governing the motion of the shell. By incorporating a shear correction factor, the formulation also accommodates analysis of shells that have higher thickness. In order to attain this, a consistent second order approximation to the complementary energy density is considered and incorporated in peridynamics via constitutive correspondence. Unlike the uncoupled constitution for thin shells, a consequence of a first order approximation, constitutive relations for thick shells are fully coupled in that surface wryness influences the in-plane stress resultants and surface strain the moments. Our proposal on the peridynamic shell theory is numerically assessed against simulations on static deformation of spherical and cylindrical shells, that of flat plates and quasi-static fracture propagation in a cylindrical shell. (C) 2016 Elsevier Ltd. All rights reserved.

Numerical solution of the incompressible Navier-Stokes equations with an upwind compact difference scheme

A new finite difference method for the discretization of the incompressible Navier-Stokes equations is presented. The scheme is constructed on a staggered-mesh grid system. The convection terms are discretized with a fifth-order-accurate upwind compact difference approximation, the viscous terms are discretized with a sixth-order symmetrical compact difference approximation, the continuity equation and the pressure gradient in the momentum equations are discretized with a fourth-order difference approximation on a cell-centered mesh. Time advancement uses a three-stage Runge-Kutta method. The Poisson equation for computing the pressure is solved with preconditioning. Accuracy analysis shows that the new method has high resolving efficiency. Validation of the method by computation of Taylor's vortex array is presented.

Perturbational Finite Volume Method For The Solution of 2-D Navier-Stokes Equations on Unstructured and Structured Colocated Meshes

Based on the first-order upwind and second-order central type of finite volume( UFV and CFV) scheme, upwind and central type of perturbation finite volume ( UPFV and CPFV) schemes of the Navier-Stokes equations were developed. In PFV method, the mass fluxes of across the cell faces of the control volume (CV) were expanded into power series of the grid spacing and the coefficients of the power series were determined by means of the conservation equation itself. The UPFV and CPFV scheme respectively uses the same nodes and expressions as those of the normal first-order upwind and second-order central scheme, which is apt to programming. The results of numerical experiments about the flow in a lid-driven cavity and the problem of transport of a scalar quantity in a known velocity field show that compared to the first-order UFV and second-order CFV schemes, upwind PFV scheme is higher accuracy and resolution, especially better robustness. The numerical computation to flow in a lid-driven cavity shows that the under-relaxation factor can be arbitrarily selected ranging from 0.3 to 0. 8 and convergence perform excellent with Reynolds number variation from 102 to 104.

六阶精度的群速度直接控制紧致格式及其应用

差分数值解产生非特殊振荡的直接原因是在于非均一的波群的群速度，因此本文利用直接群速度控制的方法重新构造具有六阶精度的紧致型差分格式，以达到改善激波数值解的目的。对所构造的格式的精度及数值解随控制参数变化的行为进行了分析。最后文中给出了一些典型算例，证明了文中所构造的格式具有方法简便，物理含义清楚，精度高，网格基架点小，和捕捉激波能力较强的优点。

Analysis of super compact finite difference method and application to simulation of vortex-shock interaction

Turbulence and aeroacoustic noise high-order accurate schemes are required, and preferred, for solving complex flow fields with multi-scale structures. In this paper a super compact finite difference method (SCFDM) is presented, the accuracy is analysed and the method is compared with a sixth-order traditional and compact finite difference approximation. The comparison shows that the sixth-order accurate super compact method has higher resolving efficiency. The sixth-order super compact method, with a three-stage Runge-Kutta method for approximation of the compressible Navier-Stokes equations, is used to solve the complex flow structures induced by vortex-shock interactions. The basic nature of the near-field sound generated by interaction is studied.

Scheme Construction with Numerical Flux Residual Correction (NFRC) and Group Velocity Control (GVC)

For simulating multi-scale complex flow fields like turbulent flows, the high order accurate schemes are preferred. In this paper, a scheme construction with numerical flux residual correction (NFRC) is presented. Any order accurate difference approximation can be obtained with the NFRC. To improve the resolution of the shock, the constructed schemes are modified with group velocity control (GVC) and weighted group velocity control (WGVC). The method of scheme construction is simple, and it is used to solve practical problems.

双曲守恒型方程的二阶摄动有限差分格式

对双曲守恒型方程，将其一阶迎风格式空间差商的常系数摄动展开为时间步长和空间步长的幂级数，通过确定幂级数系数而获得二阶精度的摄动有限差分（PFD）格式。进而从双曲守恒型方程的通量分裂型一阶迎风格式出发，通过娄似的摄动展开方法，获得空间精度为二阶的通量分裂形式的摄动有限差分（FPFD）格式。这两类格式保留了一阶守恒迎风格式的简洁结构形式，使用三节点即可达到二阶精度，又避免了三点二阶格式的非物理数值振荡。并将这两类格式推广应用到双曲守恒型方程组，最后通过模型方程和一维激波管流动的数值算例验证了格式的高精度、高分辨率性质。

Thermocapillary Effect in a Thermal Rheological Jet

The process of die swell in polymer jets is an important feature within polymer processing and can be explained through a study of its rheological effects. The existence of a thermocapillary effect, driven by the gradient of its surface tension, should be considered when examining a thermal jet that has a non-uniform temperature distribution on its free surface, as in various polymer processings. Both the rheological effect and thermocapillary effect on die swell can be studied numerically through a finite element method as used on a two-dimensional and unsteady model, in which a Coleman-Noll second-order fluid model is employed. The results show that the expanding angle depends on both the rheological property of the fluid and the pressure at the vessel exit. Although both the thermocapillary and the rheological effects contribute to the cross-section expansion of the fluid jet, the latter is more important in determining the expansion.

Calculations of longitudinal and transverse velocity structure functions using a vortex model of isotropic turbulence

The longitudinal structure function (LSF) and the transverse structure function (TSF) in isotropic turbulence are calculated using a vortex model. The vortex model is composed of the Rankine and Burgers vortices which have the exponential distributions in the vortex Reynolds number and vortex radii. This model exhibits a power law in the inertial range and satisfies the minimal condition of isotropy that the second-order exponent of the LSF in the inertial range is equal to that of the TSF. Also observed are differences between longitudinal and transverse structure functions caused by intermittency. These differences are related to their scaling differences which have been previously observed in experiments and numerical simulations.

Navier-Stokes方程二阶速度滑移边界条件的检验

对微尺度气体流动，Navier-Stokes方程和一阶速度滑移边界条件的结果与实验数据相比，在滑移区相互符合，在过渡领域则显著偏离，为改善Navier-Stokes方程在过渡领域的表现，有些研究者尝试引入二阶速度滑移边界条件，如Cercignani模型，Deissler模型和Beskok-Karniadakis模型．以微槽道气体流动为例，将Navier-Stokes方程在不同的二阶速度滑移模型下的结果与动理论的直接模拟Monte Carlo（DSMC）方法和信息保存（IP）方法以及实验数据进行比较．在所考察的3种具有代表性的二阶速度滑移模型中，Cercignani模型表现最好，其所给出的质量流率在Knudsen数为0．4时仍与DSMC和IP结果相符；然而，细致比较表明，Cercignani模型给出的物面滑移速度及其附近的速度分布在滑流区和过渡领域的分界处（Kn=0．1）已明显偏离DSMC和IP的结果．

一个基于非均匀网格上的二阶基本无振荡差分格式

在基本无振荡格式的构造中，将通常的对流通量f的逼近方式推广到对通量导数的逼近，这一构造方法可以有效地应用到非均匀或非结构网格。直接基于非均匀网格上，构造了一个二阶的基本无振荡(ENO)差分格式。该格式具有形式简单，对网格的划分灵活，与传统格式相比不增加计算量等优点，儿个数值算例证明了格式的有效性。