An approach to control the spurious currents in a multiphase lattice Boltzmann method and to improve the implementation of initial condition

Multiphase lattice Boltzmann methods are known to generate spurious or parasitic currents at the fluid–fluid interfaces. This nonphysical phenomenon has to be avoided, or at least controlled, in order to achieve reliable solutions. In this article, a method to control these fictitious velocities via lattice refinement is proposed, which is based on interface thickness control for which both the spurious currents and the physical fluid–fluid interface thickness vanishes as the spatial resolution increases. It has been found that a proper interface thickness adjustment is required as the lattice refinement is applied, or an increase in spurious currents, instead of a reduction, can occur. By combining the new method with an appropriate multiphase flow initialization, the overall stability for high density O(1000) and viscosity O(100) ratios is greatly improved. Although this research has been conducted with a Rothman and Keller type lattice Boltzmann model, it is believed that other types of multiphase lattice Boltzmann models could benefit from the basic ideas underlying this research. Copyright © 2015 John Wiley & Sons, Ltd.     

A cell functional minimization scheme for parabolic problem

We are interested in a robust and accurate finite volume scheme for 2-D parabolic problems derived from the cell functional minimization approach. The scheme has a local stencil, is locally conservative, treats discontinuity rigorously and leads to a symmetric positive definite linear system. Since the scheme has both cell centered unknowns and cell edge unknowns, the computational cost is an issue and a parallel algorithm is then suggested based on nonoverlapping domain decomposition approach. The interface condition is of the Dirichlet–Robin type and has a parameter λ. By choosing this parameter properly, the convergence of the iteration process could be sped up. Numerical results for linear and nonlinear problems demonstrate the good performance of the cell functional minimization scheme and its parallel version on distorted meshes.     

Absolute structure determination using CRYSTALS

A study of post‐refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the separate procedures absolute structure determination and no interest in absolute structure as proposed by Flack [Chimia (2014), 68 , 26–30].     

Coupled Navier–Stokes—Molecular dynamics simulations using a multi‐physics flow simulation framework

Simulation of nano‐scale channel flows using a coupled Navier–Stokes/Molecular Dynamics (MD) method is presented. The flow cases serve as examples of the application of a multi‐physics computational framework put forward in this work. The framework employs a set of (partially) overlapping sub‐domains in which different levels of physical modelling are used to describe the flow. This way, numerical simulations based on the Navier–Stokes equations can be extended to flows in which the continuum and/or Newtonian flow assumptions break down in regions of the domain, by locally increasing the level of detail in the model. Then, the use of multiple levels of physical modelling can reduce the overall computational cost for a given level of fidelity. The present work describes the structure of a parallel computational framework for such simulations, including details of a Navier–Stokes/MD coupling, the convergence behaviour of coupled simulations as well as the parallel implementation. For the cases considered here, micro‐scale MD problems are constructed to provide viscous stresses for the Navier–Stokes equations. The first problem is the planar Poiseuille flow, for which the viscous fluxes on each cell face in the finite‐volume discretization are evaluated using MD. The second example deals with fully developed three‐dimensional channel flow, with molecular level modelling of the shear stresses in a group of cells in the domain corners. An important aspect in using shear stresses evaluated with MD in Navier–Stokes simulations is the scatter in the data due to the sampling of a finite ensemble over a limited interval. In the coupled simulations, this prevents the convergence of the system in terms of the reduction of the norm of the residual vector of the finite‐volume discretization of the macro‐domain. Solutions to this problem are discussed in the present work, along with an analysis of the effect of number of realizations and sample duration. The averaging of the apparent viscosity for each cell face, i.e. the ratio of the shear stress predicted from MD and the imposed velocity gradient, over a number of macro‐scale time steps is shown to be a simple but effective method to reach a good level of convergence of the coupled system. Finally, the parallel efficiency of the developed method is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd.     

Hybrid mesh generation with embedded surfaces using a multiple marching direction approach

This paper proposes a method for the creation of hybrid meshes with embedded surfaces for viscous flow simulations as an extension of the multiple marching direction approach (AIAA J. 2007; 45 (1):162–167). The multiple marching direction approach enables to place semi‐structured elements around singular points, where valid semi‐structured elements cannot be placed using conventional hybrid mesh generation methods. This feature is discussed first with a couple of examples. Elements sometimes need to be clustered inside a computational domain to obtain more accurate results. For example, solution features, such as shocks, vortex cores and wake regions, can be extracted during the process of adaptive mesh generation. These features can be represented as surface meshes embedded in a computational domain. Semi‐structured elements can be placed around the embedded surface meshes using the multiple marching direction approach with a pretreatment method. Tetrahedral elements can be placed easily instead. A couple of results are presented to demonstrate the capability of the mesh generation method. Copyright © 2008 John Wiley & Sons, Ltd.     

A 3D mesh deformation technique for irregular in‐flight ice accretion

Aircraft holding around busy airports may be requested to sustain as much as 45 min of icing before landing or being diverted to another airport. In this paper, a three‐dimensional mesh deformation scheme, based on a structural frame analogy, is proposed for the numerical simulation of ice accretion during extended exposure to adverse weather conditions. The goal is to provide an approach that is robust and efficient enough to delay or altogether avoid re‐meshing while preserving (enforcing) nearly orthogonal elements at the highly distorted ice surface. Robustness is achieved by suitably modifying the axial and torsional stiffness components of the frame elements in order to handle large and irregular grid displacements typical of in‐flight icing. Computational efficiency is obtained by applying the mesh displacement to an automatically selected small subset of the entire computational domain. The methodology is validated first in the case of deformations typical of fluid‐structure interaction problems, including wing bending, a helicopter rotor in forward flight, and the twisting of a high‐lift wing configuration. The approach is then assessed for aero‐icing on two swept wings and compared against experimental measurements where available. Copyright © 2015 John Wiley & Sons, Ltd.     

A weakly compressible MPS method for modeling of open‐boundary free‐surface flow

A mesh‐free particle method, based on the moving particle semi‐implicit (MPS) interaction model, has been developed for the simulation of two‐dimensional open‐boundary free‐surface flows. The incompressibility model in the original MPS has been replaced with a weakly incompressible model. The effect of this replacement on the efficiency and accuracy of the model has been investigated. The new inflow–outflow boundary conditions along with the particle recycling strategy proposed in this study extend the application of the model to open‐boundary problems. The final model is able to simulate open‐boundary free surface flow in cases of large deformation and fragmentation of free surface. The models and proposed algorithms have been validated and applied to sample problems. The results confirm the model's efficiency and accuracy. Copyright © 2009 John Wiley & Sons, Ltd.     

Mg-Zr合金微观组织电子结构研究

用递归法计算了α-Mg与α-Zr的结构能、原子结合能，Mg/Zr界面能与Mg的表面能，Mg中Zr及Zr中Fe，Mn，Si，H等杂质原子相互作用能，Mg，Zr原子态密度及其在合金中的电荷变化. 计算发现，在晶体中与Mg态密度差别很大的Zr在Mg/Zr界面却与Mg趋于相近，从而界面电子环境与Mg相似，为Mg形核生长提供有利条件；α-Zr的结构能、原子结合能低于相应的α-Mg，且Mg/Zr界面能低于Mg的表面能，从能量角度合理解释了Zr先于Mg从Mg熔体析出，并作为异质核心细化Mg晶粒的实验现象. 原子相互作用     

Polynomial Dehn Functions and the Length of Asynchronously Automatic Structures

We extend the range of observed behaviour among length functionsof optimal asynchronously automatic structures. We do so bymeans of a construction that yields asynchronously automaticgroups with finite aspherical presentations where the Dehn functionof the group is polynomial of arbitrary degree. Many of thesegroups can be embedded in the automorphism group of a free group.Moreover, the fact that the groups have aspherical presentationsmakes them useful tools in the search to determine the spectrumof exponents for second order Dehn functions. We contributeto this search by giving the first exact calculations of groupswith quadratic and superquadratic exponents. 2000 Mathematical Subject Classification: 20F06, 20F65, 20F69.