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.     

The parameter uniform numerical method for singularly perturbed parabolic reaction–diffusion problems on equidistributed grids

This article presents the study of singularly perturbed parabolic reaction–diffusion problems with boundary layers. To solve these problems, we use a modified backward Euler finite difference scheme on layer adapted nonuniform meshes at each time level. The nonuniform meshes are obtained by equidistribution of a positive monitor function, which involves the second-order spatial derivative of the singular component of the solution. The equidistributing monitor function at each time level allows us to use this technique to non-linear parabolic problems. The truncation error and the stability analysis are obtained. Parameter–uniform error estimates are derived for the numerical solution. To support the theoretical results, numerical experiments are carried out.     

Two‐dimensional modeling for stability analysis of two‐phase stratified flow

The effect of wavelength and relative velocity on the disturbed interface of two‐phase stratified regime is modeled and discussed. To analyze the stability, a small perturbation is imposed on the interface. Growth or decline of the disturbed wave, relative velocity, and surface tension with respect to time will be discussed numerically. Newly developed scheme applied to a two‐dimensional flow field and the governing Navier–Stokes equations in laminar regime are solved. Finite volume method together with non‐staggered curvilinear grid is a very effective approach to capture interface shape with time. Because of the interface shape, for any time advancement, a new grid is performed separately on each stratified field, liquid, and gas regime. The results are compared with the analytical characteristics method and one‐dimensional modeling. This comparison shows that solving the momentum equation including viscosity term leads to physically more realistic results. In addition, the newly developed method is capable of predicting two‐phase stratified flow behavior more precisely than one‐dimensional modeling. It was perceived that the surface tension has an inevitable role in dissipation of interface instability and convergence of the two‐phase flow model. Copyright © 2009 John Wiley & Sons, Ltd.     

Characterization of multimetallic grid-type complexes by electrospray mass spectrometry

The self-assembly of the terdentate ligands 1a-h, based on terpyridine-like binding sites, with octahedrally coordinated metal ions, such as Fe(II), Co(II), Cu(II), Zn(II), Cd(II), Hg(II) and Pb(II), leads to the formation of the supramolecular grid-type complexes 2a-c(M(II)), 3d-g(M(II)) and 4h(M(II)). The structures and compositions of these coordination complexes in solution were deduced from electrospray mass spectrometry (ESMS) measurements. The results agree with the data available from x-ray radiocrystallography in the solid state and/or NMR spectroscopy in solution. ESMS may be applied in cases where other methods are difficult to use or inconclusive. This study stresses the power of ESMS in supramolecular chemistry.     

Computation of complex fluid flows using an adaptive grid method

Recently the concept of adaptive grid computation has received much attention in the computational fluid dynamics research community. This paper continues the previous efforts of multiple one-dimensional procedures in developing and asessing the ideas of adaptive grid computation. The focus points here are the issue of numerical stability induced by the grid distribution and the accuracy comparison with previously reported work. Two two-dimensional problems with complicated characteristics—namely, flow in a channel with a sudden expansion and natural convection in an enclosed square cavity—are used to demonstrate some salient features of the adaptive grid method. For the channel flow, by appropriate distribution of the grid points the numerical algorithm can more effectively dampen out the instabilities, especially those related to artificial boundary treatments, and hence can converge to a steady-state solution more rapidly. For a more accurate finite difference operator, which contains less undesirable numerical diffusion, the present adaptive grid method can yield a steady-state and convergent solution, while uniform grids produce non-convergent and numerically oscillating solutions. Furthermore, the grid distribution resulting from the adaptive procedure is very responsive to the different characteristics of laminar and turbulent flows. For the problem of natural convection, a combination of a multiple one-dimensional adaptive procedure and a variational formulation is found very useful. Comparisons of the solutions on uniform and adaptive grids with the reported benchmark calculations demonstrate the important role that the adaptive grid computation can play in resolving complicated flow characteristics.     

Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods

Summary Methylphenidate (MP) binds to the cocaine binding site on the dopamine transporter and inhibits reuptake of dopamine, but does not appear to have the same abuse potential as cocaine. This study, part of a comprehensive effort to identify a drug treatment for cocaine abuse, investigates the effect of choice of calculation technique and of solvent model on the conformational potential energy surface (PES) of MP and a rigid methylphenidate (RMP) analogue which exhibits the same dopamine transporter binding affinity as MP. Conformational analysis was carried out by the AM1 and AM1/SM5.4 semiempirical molecular orbital methods, a molecular mechanics method (Tripos force field with the dielectric set equal to that of vacuum or water) and the HF/6-31G* molecular orbital method in vacuum phase. Although all three methods differ somewhat in the local details of the PES, the general trends are the same for neutral and protonated MP. In vacuum phase, protonation has a distinctive effect in decreasing the regions of space available to the local conformational minima. Solvent has little effect on the PES of the neutral molecule and tends to stabilize the protonated species. The random search (RS) conformational analysis technique using the Tripos force field was found to be capable of locating the minima found by the molecular orbital methods using systematic grid search. This suggests that the RS/Tripos force field/vacuum phase protocol is a reasonable choice for locating the local minima of MP. However, the Tripos force field gave significantly larger phenyl ring rotational barriers than the molecular orbital methods for MP and RMP. For both the neutral and protonated cases, all three methods found the phenyl ring rotational barriers for the RMP conformers/invertamers (denoted as cte, tte, and cta) to be: cte, tte> MP > cta. Solvation has negligible effect on the phenyl ring rotational barrier of RMP. The B3LYP/6-31G* density functional method was used to calculate the phenyl ring rotational barrier for neutral MP and gave results very similar to those of the HF/6-31G* method.     

Mixed finite volume methods on nonstaggered quadrilateral grids for elliptic problems

We construct and analyze a mixed finite volume method on quadrilateral grids for elliptic problems written as a system of two first order PDEs in the state variable (e.g., pressure) and its flux (e.g., Darcy velocity). An important point is that no staggered grids or covolumes are used to stabilize the system. Only a single primary grid system is adopted, and the degrees of freedom are imposed on the interfaces. The approximate flux is sought in the lowest-order Raviart-Thomas space and the pressure field in the rotated- nonconforming space. Furthermore, we demonstrate that the present finite volume method can be interpreted as a rotated- nonconforming finite element method for the pressure with a simple local recovery of flux. Numerical results are presented for a variety of problems which confirm the usefulness and effectiveness of the method.

     

Numerical simulation of 2D lid‐driven cavity flow with CLEARER algorithm on extremely highly skewed grids at high Reynolds numbers

It is crucial to deal with the grid non‐orthogonality effectively in solving the flow in complex geometries, especially at high Reynolds numbers. In this study, the newly proposed Coupled and Linked Equations Algorithm Revised‐ER (CLEARER) algorithm is adopted to solve this problem successfully. In CLEARER algorithm the second relaxation factor is introduced in constructing the contravariant interface velocities, by setting it to a low value. CLEARER algorithm can overcome the severe grid non‐orthogonality and non‐linearity of equations effectively. After the numerical results with CLEARER are validated with the benchmark solutions, this algorithm is used to solve the lid‐driven flow in inclined cavity with inclination angles varying from 10 to 170^°, and Reynolds numbers varying from 5000 to 15 000. The streamlines and the centerline velocity distributions are provided in detail for all cases, which may offer some guidance for the study in this area. Copyright © 2010 John Wiley & Sons, Ltd.     

Conceptual linearization of Euler governing equations to solve high speed compressible flow using a pressure‐based method

The main objective of the current work is to introduce a new conceptual linearization strategy to improve the performance of a primitive shock‐capturing pressure‐based finite‐volume method. To avoid a spurious oscillatory solution in the chosen collocated grids, both the primitive and extended methods utilize two convecting and convected momentum expressions at each cell face. The expressions are obtained via a physical‐based discretization of two inclusive statements, which are constructed via a novel incorporation of the continuity and momentum governing equations. These two expressions in turn provide a strong coupling among the Euler conservative statements. Contrary to the primitive work, the linearization in the current work respects the definitions and essence of physics behind deriving the Euler governing equations. The accuracy and efficiency of the new formulation are then investigated by solving the shock tube as a problem with moving normal and expansion waves and the converging‐diverging nozzle as a problem with strong stationary normal shock. The results show that there is good improvement in performance of the primitive pressure‐based shock‐capturing method while its superior accuracy is not deteriorated at all. © 2007 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2008