Negative thermal expansion in NbF_3 and NbOF_2:A comparative theoretical study

Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here,the negative thermal expansion of Nb F_3 and Nb OF_2 was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation(QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in Nb OF_2, thus weakening the transverse vibration of F and O in Nb OF_2, compared with the case of Nb F_3.In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms.The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type.     

A posteriori error analysis of a quadratic finite volume method for nonlinear elliptic problems

In this article, we construct and analyze a residual-based a posteriori error estimator for a quadratic finite volume method (FVM) for solving nonlinear elliptic partial differential equations with homogeneous Dirichlet boundary conditions. We shall prove that the a posteriori error estimator yields the global upper and local lower bounds for the norm error of the FVM. So that the a posteriori error estimator is equivalent to the true error in a certain sense. Numerical experiments are performed to illustrate the theoretical results.     

体积应变对立方钛酸铅电子结构和光学性质的影响

本文利用第一性原理方法计算并分析了体积应变(-11%~11%)对立方顺电相PbTiO₃的结构、稳定性、电子结构和光学性质的影响。研究发现体积应变后PbTiO₃形成焓增大,稳定性下降,其中压应变对其稳定性的影响比拉应变大。当受到拉伸应变时,立方PbTiO₃由直接带隙半导体变为间接带隙半导体,且带隙随应变增大呈先增大后降低的趋势。在发生压应变时,从复介电函数、复折射率及吸收系数的分析结果可知,在自然光照下PbTiO₃的光吸收能力仅在个别波段有所增大,但总体呈减弱趋势,当产生拉伸应变时,介电峰、吸收峰红移,表明PbTiO₃在可见光范围内光吸收能力增强,并且当应变增大到11%时,PbTiO₃的吸收能力远高于本征立方相。     

A simple three‐wave approximate Riemann solver for the Saint‐Venant‐Exner equations

Erosion and sediments transport processes have a great impact on industrial structures and on water quality. Despite its limitations, the Saint‐Venant‐Exner system is still (and for sure for some years) widely used in industrial codes to model the bedload sediment transport. In practice, its numerical resolution is mostly handled by a splitting technique that allows a weak coupling between hydraulic and morphodynamic distinct softwares but may suffer from important stability issues. In recent works, many authors proposed alternative methods based on a strong coupling that cure this problem but are not so trivial to implement in an industrial context. In this work, we then pursue 2 objectives. First, we propose a very simple scheme based on an approximate Riemann solver, respecting the strong coupling framework, and we demonstrate its stability and accuracy through a number of numerical test cases. However, second, we reinterpret our scheme as a splitting technique and we extend the purpose to propose what should be the minimal coupling that ensures the stability of the global numerical process in industrial codes, at least, when dealing with collocated finite volume method. The resulting splitting method is, up to our knowledge, the only one for which stability properties are fully demonstrated.     

A cost‐effective curvature calculation approach for interfacial flows on unstructured meshes

We present a simple and cost‐effective curvature calculation approach for simulations of interfacial flows on structured and unstructured grids. The interface is defined using volume fractions, and the interface curvature is obtained as a function of the gradients of volume fractions. The gradient computation is based on a recently proposed gradient recovery method that mimicks the least squares approach without the need to solve a system of equations and is quite easy to implement on arbitrary polygonal meshes. The resulting interface curvature is used in a continuum surface force formulation within the framework of a well‐balanced finite‐volume algorithm to simulate multiphase flows dominated by surface tension. We show that the proposed curvature calculation is at least as accurate as some of the existing approaches on unstructured meshes while being straightforward to implement on any mesh topology. Numerical investigations also show that spurious currents in stationary problems that are dependent on the curvature calculation methodology are also acceptably low using the proposed approach. Studies on capillary waves and rising bubbles in viscous flows lend credence to the ability of the proposed method as an inexpensive, robust, and reasonably accurate approach for curvature calculation and numerical simulation of multiphase flows.     

An efficient edge based data structure for the compressible Reynolds-averaged Navier–Stokes equations on hybrid unstructured meshes

An efficient edge based data structure has been developed in order to implement an unstructured vertex based finite volume algorithm for the Reynolds-averaged Navier–Stokes equations on hybrid meshes. In the present approach, the data structure is tailored to meet the requirements of the vertex based algorithm by considering data access patterns and cache efficiency. The required data are packed and allocated in a way that they are close to each other in the physical memory. Therefore, the proposed data structure increases cache performance and improves computation time. As a result, the explicit flow solver indicates a significant speed up compared to other open-source solvers in terms of CPU time. A fully implicit version has also been implemented based on the PETSc library in order to improve the robustness of the algorithm. The resulting algebraic equations due to the compressible Navier–Stokes and the one equation Spalart–Allmaras turbulence equations are solved in a monolithic manner using the restricted additive Schwarz preconditioner combined with the FGMRES Krylov subspace algorithm. In order to further improve the computational accuracy, the multiscale metric based anisotropic mesh refinement library PyAMG is used for mesh adaptation. The numerical algorithm is validated for the classical benchmark problems such as the transonic turbulent flow around a supercritical RAE2822 airfoil and DLR-F6 wing-body-nacelle-pylon configuration. The efficiency of the data structure is demonstrated by achieving up to an order of magnitude speed up in CPU times.     

The catalytic performance study of polymerized ionic liquid synthesized in different conditions on alkylation of o‐Xylene with styrene

In this work, a series of novel acidic polymerized ionic liquids were used as heterogeneous catalyst for alkylation of o‐Xylene with styrene. And the effect of the amount of initiator and the type of acid used for ion exchange on catalyst structure and the catalytic performance of catalysts for alkylation were studied thoroughly. The experiment results show: when the percentage of the amount of initiator in the total material is 3%, the polymerized ionic liquid catalyst MPM‐SO₃H‐[C₃V][SO₃CF₃] has the most uniform with a specific surface area of 97.30 m²/g and a pore volume of 0.35 cm³/g. Benefiting from the unique structure features, MPM‐SO₃H‐[C₃V][SO₃CF₃] manifested an excellent catalytic performance for alkylation of o‐Xylene with styrene, along with the conversion of styrene was 96.8% and the yield of 1‐Phenyl‐1‐ortho‐xylene ethane was 94.7%. Therefore, this work provides a novel reference to the synthesis of polymerized ionic liquids and clearly explains the advantage of novel acidic polymerized ionic liquids on alkylation.     

Relationship of nanostructure and thermo-chemical response/thermal ablation of carbon aerogels

In this work, the interfacial mass balance relations combined with the non-parametric kinetic (NPK) analysis results were used for evaluating the thermo-chemical ablation process and oxidation mechanism of carbon aerogels with various porous structure. It was found that the two-parameter model of Nomen–Sempereis was able to describe the kinetics of the oxidation reaction and to reveal the structure-dependent contribution of two main processes with chemical and physical nature. The porosity of the carbon aerogel, rather than the other microstructural features, was realized more effective on the rate of ablation.     

基于有限体积虚拟区域方法的两相流动直接模拟

为提高计算效率，提出有限体积法离散下的虚拟区域颗粒两相流动直接模拟方法.在控制方程中加入相应的虚拟区域源项，保证了颗粒内部的刚体运动特性.该源项中含有颗粒信息部分及流体信息部分.在每次迭代后，对源项中的流体信息部分进行更新，从而更好地保证颗粒内速度的刚体分布.计算静止颗粒圆柱绕流及单个颗粒的沉降过程，验证了算法的准确性.     

An adaptive multilevel wavelet framework for scale‐selective WENO reconstruction schemes

We put forth a dynamic computing framework for scale‐selective adaptation of weighted essential nonoscillatory (WENO) schemes for the simulation of hyperbolic conservation laws exhibiting strong discontinuities. A multilevel wavelet‐based multiresolution procedure, embedded in a conservative finite volume formulation, is used for a twofold purpose. (i) a dynamic grid adaptation of the solution field for redistributing grid points optimally (in some sense) according to the underlying flow structures, and (ii) a dynamic minimization of the in built artificial dissipation of WENO schemes. Taking advantage of the structure detection properties of this multiresolution algorithm, the nonlinear weights of the conventional WENO implementation are selectively modified to ensure lower dissipation in smoother areas. This modification is implemented through a linear transition from the fifth‐order upwind stencil at the coarsest regions of the adaptive grid to a fully nonlinear fifth‐order WENO scheme at areas of high irregularity. Therefore, our computing algorithm consists of a dynamic grid adaptation strategy, a scale‐selective state reconstruction, a conservative flux calculation, and a total variation diminishing Runge‐Kutta scheme for time advancement. Results are presented for canonical examples drawn from the inviscid Burgers, shallow water, Euler, and magnetohydrodynamic equations. Our findings represent a novel direction for providing a scale‐selective dissipation process without a compromise on shock capturing behavior for conservation laws, which would be a strong contender for dynamic implicit large eddy simulation approaches.