HMDS/KI a simple,a cheap and efficient catalyst for the one-pot synthesis of N-functionalized pyrimidines

The syntheses of N-Alkylpyrimidine derivatives by reacting pyrimidin-2,4-diones with appropriate alkyl halide under microwave irradiation at 400?W were compared to the conventional synthesis route. These methodologies are regioselective and compatible with numerous substrates and furnish the corresponding N-alkylpyrimidines in good yields using a cheap catalyst HMDS/KI in MeCN. A comparison study between these two different modes of heating was investigated.     

Integral operators commuting with dilations and rotations in generalized Morrey-type spaces

We find conditions for the boundedness of integral operators $K$ commuting with dilations and rotations in a local generalized Morrey space. We also show that under the same conditions, these operators preserve the subspace of such Morrey space, known as vanishing Morrey space. We also give necessary conditions for the boundedness when the kernel is non-negative. In the case of classical Morrey spaces, the obtained sufficient and necessary conditions coincide with each other. In the one-dimensional case, we also obtain similar results for global Morrey spaces. In the case of radial kernels, we also obtain stronger estimates of $Kf$ via spherical means of $f$. We demonstrate the efficiency of the obtained conditions for a variety of examples such as weighted Hardy operators, weighted Hilbert operator, their multidimensional versions, and others.     

A new numerical model for simulations of wave transformation,breaking and long‐shore currents in complex coastal regions

In this paper, we propose a model based on a new contravariant integral form of the fully nonlinear Boussinesq equations in order to simulate wave transformation phenomena, wave breaking, and nearshore currents in computational domains representing the complex morphology of real coastal regions. The aforementioned contravariant integral form, in which Christoffel symbols are absent, is characterized by the fact that the continuity equation does not include any dispersive term. A procedure developed in order to correct errors related to the difficulties of numerically satisfying the metric identities in the numerical integration of fully nonlinear Boussinesq equation on generalized boundary‐conforming grids is presented. The Boussinesq equation system is numerically solved by a hybrid finite volume–finite difference scheme. The proposed high‐order upwind weighted essentially non‐oscillatory finite volume scheme involves an exact Riemann solver and is based on a genuinely two‐dimensional reconstruction procedure, which uses a convex combination of biquadratic polynomials. The wave breaking is represented by discontinuities of the weak solution of the integral form of the nonlinear shallow water equations. The capacity of the proposed model to correctly represent wave propagation, wave breaking, and wave‐induced currents is verified against test cases present in the literature. The results obtained are compared with experimental measures, analytical solutions, or alternative numerical solutions. Copyright © 2015 John Wiley & Sons, Ltd.     

A vertex‐centered linearity‐preserving discretization of diffusion problems on polygonal meshes

This paper introduces a vertex‐centered linearity‐preserving finite volume scheme for the heterogeneous anisotropic diffusion equations on general polygonal meshes. The unknowns of this scheme are purely the values at the mesh vertices, and no auxiliary unknowns are utilized. The scheme is locally conservative with respect to the dual mesh, captures exactly the linear solutions, leads to a symmetric positive definite matrix, and yields a nine‐point stencil on structured quadrilateral meshes. The coercivity of the scheme is rigorously analyzed on arbitrary mesh size under some weak geometry assumptions. Also, the relation with the finite volume element method is discussed. Finally, some numerical tests show the optimal convergence rates for the discrete solution and flux on various mesh types and for various diffusion tensors. Copyright © 2015 John Wiley & Sons, Ltd.     

CH4/空气简化动力学机理数值验证

选择绕圆柱预混燃烧算例，验证CH₄/空气三种简化动力学机理（16s41r、15s19r和53s325r）.考虑均匀来流，忽略湍流和湍流与燃烧相互作用以及燃料扩散效应，假设层流有限反应速率，采用保自由流5阶WENO格式求解多组分Euler方程组，得到CH₄/空气预混燃烧流场温度等值线、沿驻点线压力和温度及其CH₄、CO和CO₂质量百分数分布.结果表明：三种简化动力学机理给出的流场均出现弓形激波和火焰面，弓形激波和火焰驻点距离及其形状、诱导区宽度和简化动力学机理相关.当圆柱直径增大，弓形激波和火焰向圆柱上游移动，对应的驻点距离均增大，诱导区宽度变短，点火延时变小，但火焰和弓形激波位置次序未变化.53s325r模型要比16s41r模型和15s19r模型精度要高，点火延时覆盖的压力和温度范围也较宽，所有简化机理均未完全反应，在较大圆柱直径下游达到化学平衡.     

A mass conservative well‐balanced reconstruction at wet/dry interfaces for the Godunov‐type shallow water model

This paper presents a novel mass conservative, positivity preserving wetting and drying treatment for Godunov‐type shallow water models with second‐order bed elevation discretization. The novel method allows to compute water depths equal to machine accuracy without any restrictions on the time step or any threshold that defines whether the finite volume cell is considered to be wet or dry. The resulting scheme is second‐order accurate in space and keeps the C‐property condition at fully flooded area and also at the wet/dry interface. For the time integration, a second‐order accurate Runge–Kutta method is used. The method is tested in two well‐known computational benchmarks for which an analytical solution can be derived, a C‐property benchmark and in an additional example where the experimental results are reproduced. Overall, the presented scheme shows very good agreement with the reference solutions. The method can also be used in the discontinuous Galerkin method. Copyright © 2016 John Wiley & Sons, Ltd.     

A three‐dimensional Cartesian cut cell method for incompressible viscous flow with irregular domains

A three‐dimensional Cartesion cut cell method is presented for the simulations of incompressible viscous flows with irregular domains. A new model (referred to as ‘6+N’ model) is proposed to describe arbitrarily shaped cut cells and treat all the cells as polyhedrons with 6+N faces. The finite volume discretization of the Navier–Stokes equation is then implemented by using the ‘6+N’ model to separate the surface flux integrals into two parts, that is, the fluxes through the basic face of the hexahedron and those through the cutting surfaces. The previously proposed Kitta Cube algorithm and volume computer‐aided design platform (J. Comput. Aided. Des. 2005; 37(4): 1509–1520. Doi:10.1016/j.cad.2005.03.006) are adopted to generate cut cells and provide shape data and physical attributes for the numerical analysis. A modified SIMPLE‐based smoothing pressure correction scheme is applied to suppress checkerboard pressure oscillations caused by the collocated arrangement of velocities and pressure. The calculation accuracy of the numerical method expressed by L₁ and L _∞ norm errors is first demonstrated by the simulation of a pipe flow. Then its feasibility, efficiency, and potential in engineering applications are verified by applying it to solve natural convections between concentric spheres and between eccentric spheres. The heat transfer patterns in eccentric spheres are also obtained by using the numerical method. Copyright © 2011 John Wiley & Sons, Ltd.     

Implementation of ADER scheme for a bore on an unsaturated permeable slope

The paper details the implementation of the Godunov‐type finite volume Arbitrary high order schemes using Derivatives (ADER) scheme for the case of a large source term in the continuity equation of the nonlinear shallow water equations. The particular application is the movement of a bore on a highly permeable slope. The large source term is caused by the infiltration into the initially unsaturated slope material. Infiltration is modelled as vertical downwards piston‐like flow with Forchheimer quadratic parameterisation of the resistance law. The corresponding ODE is solved using the fourth‐order Runge–Kutta method. The surface and subsurface flow models have been tested by comparison with analytical solutions. Example predictions of surface bore propagation and wetting front propagation are presented for a range of slope permeabilities. The effects of permeability on bore run‐up, water depths and velocities are illustrated. The ADER scheme is capable of handling the source term, including the extreme case when this term dominates the volume balance. Copyright © 2011 John Wiley & Sons, Ltd.     

Approximant crystals of icosahedral Mg–(Ga,Al)–Zn alloys

The zero field cooled (ZFC) and field cooled (FC) low-field magnetic moment m of a dense frozen ferrofluid containing Fe₅₅Co₄₅ particles of size 4.6nm in hexane exhibits irreversibility at temperatures T?T _b≈ 30?K. FC in μ ₀ H ≤ 1?T gives rise to shifted minor hysteresis loops below T _b. At T _c≈ 10?K, sharp peaks of m ^ZFC and of the ac susceptibility χ ′, a kink of the thermoremanent magnetic moment m ^TRM, a sizeable reduction of the coercive field H _c, and the appearance of a spontaneous moment m ^SFM indicate a phase transition with near mean-field critical behaviour of both m ^SFM and χ ′ . These features are explained within a core-shell model of nanoparticles, whose strongly disordered shells gradually become blocked below T _b, while their soft ferromagnetic cores couple dipolarly and become superferromagnetic (SFM) below T _c.