Coupled Navier–Stokes/molecular dynamics simulations in nonperiodic domains based on particle forcing

This paper focuses on coupling methods for hybrid Navier–Stokes/molecular dynamics (MD) simulations. The computational domain is split in a continuum flow region, where a finite‐volume discretisation of the Navier–Stokes equations is used, and one or more particle domains, where molecular level modelling of the flow is employed. The domains are defined with a partial overlap, in which the flow states are coupled through an exchange of the velocity components. For the steady flows considered, an under‐relaxed Newton iteration method is used to drive the coupled system to convergence. The main focus of the present work is on methods to impose nonperiodic boundary conditions on the particle domain(s). A particle forcing is applied in the direction normal to the particle domain boundary to impose the boundary normal velocity component. A novel aspect of the present work is the extension of this method to more general nonplanar particle domain boundaries. The main contribution of the paper is the development of a particle forcing method in the direction tangential to the domain boundary, which is based on the equivalent continuum‐flow boundary shear stresses along with an iterative forcing strength adjustment based on the extrapolated particle boundary velocity. Furthermore, an adaptation scheme is presented, which uses the finite‐volume flux residuals of the particle bin averaged velocity field as a truncation criterion for the iterative force‐update scheme. It is demonstrated that by comparing the residual reduction for the momentum equation in the nonhomogeneous directions during the molecular dynamics simulations with that for a homogeneous direction, the forcing iteration at which the statistical noise in the velocity field dominates the uncertainty in the forcing strength can be determined. At this point the iteration can be truncated. It is shown that with adaptive schemes of this type, the total number of MD evaluations required in a coupled Navier–Stokes/MD simulation can be reduced relative to a hybrid scheme with a fixed number of forcing‐strength updates. Copyright © 2011 John Wiley & Sons, Ltd.     

Optimising the Termofluids CFD code for petascale simulations

ABSTRACT

This paper presents some recent efforts carried out on the expansion of the scalability of TermoFluids multi-physics Computational Fluid Dynamics (CFD) code, aiming to achieve petascale capacity for a single simulation. We describe different aspects that we have improved in our code in order to efficiently run it on 131,072 CPU-cores. This work has been developed using the BlueGene/Q Mira supercomputer of the Argonne Leadership Computing Facility, where we have obtained feedback at the targeted scale. In summary, this is a practical paper showing our experience at reaching the petascale paradigm for a single simulation with TermoFluids.     

CFD Simulation of Rheological Model Effect on Cuttings Transport

Foam, as a non-Newtonian fluid, plays an important role in the underbalanced drilling technique in oil field development. The rheological properties of drilling fluids, such as foam, have a direct effect on flow characteristics and hydraulic performance. Two rheological models—the Herschel–Bulkley model and power law—were fitted to two foam systems in this study. Computational fluid dynamics (CFD) was used to simulate the effect of the rheological models on solid–liquid (cuttings transport) hydraulics in concentric and eccentric annulus during the foam drilling operation. The simulation results are compared to the experimental data from previous studies. The results of CFD using the power law model are in good agreement with experimental results in horizontal annulus with respect to the Herschel–Bulkley model with relative error less than 8%. Thus, for CFD cuttings transport for simulations in inclined and horizontal annulus, it is best to use the power law's rheological model parameters.     

A Novel Scheme for Calculating Pressure Fluctuations Used in Lagrangian-Eulerian Particulate Dispersion Codes

A novel scheme for pressure fluctuations in turbulent flows is developed. The pressure fluctuations are sensitive parameter in some of the fluid phenomena. In the computational methods and modeling turbulence flow, the pressure fluctuations are eliminated after averaging of the Navier-Stokes equations, and only average pressure could be calculated. In this research, the Reynolds-averaged Navier-Stokes equations are computed using SIMPLE method. The Reynolds stress transport model (RSTM) is used to determine the Reynolds stresses and the flow details. The velocity fluctuations are simulated using the Kraichnan model. The Poisson equation for the pressure fluctuations is obtained by taking the divergence of the incompressible momentum equation and algebraic operations, and this equation is numerically solved by finite difference method. The effects of Reynolds number on the pressure fluctuations are studied.     

Investigation of dense slurry suspensions with coaxial mixers: Influences of design variables through tomography and mathematical modelling

The coaxial mixers enhance the suspension of concentrated slurries in an agitated reactor. In this research work, the complex slurry suspension and dissemination behavior in a coaxial slurry mixing system (comprised of a close clearance anchor rotating with a low speed and an inner axial impeller rotating with a high speed) was analyzed employing ERT (electrical resistance tomography, a non-intrusive flow visualization technique), and computational fluid dynamics (CFD). The numerical models were validated by comparing the axial solid concentration profiles generated using the ERT data and the CFD simulation results. The influences of various important parameters such as the diameter of the inner axial impeller, the inner impeller type, and the inner impeller spacing on the hydrodynamic characteristics of the slurry suspensions in a coaxial mixing vessel were thoroughly analyzed. The radial and axial velocity profiles of solid particles were generated using the validated mathematical models. The assessment of energy loss due to the solid–solid collisions, the particle–fluid frictions, and the particle–vessel wall collisions was conducted. The evaluation of optimum inner impeller clearance and inner impeller diameter is essential to attain a high degree of solids suspension and dissemination in a coaxial slurry mixing system.     

The flow simulation of a low-specific-speed high-speed centrifugal pump

In this paper a general three-dimensional simulation of turbulent fluid flow is presented to predict velocity and pressure fields for a centrifugal pump. A commercial CFD code was used to solve the governing equations of the flow field. In order to study the most suitable turbulence model, three known turbulence models of standard k–ε, RNG and RSM were applied. The complex flow configuration required us to use around 5,800,000 cells, and 12 computational nodes (processors) for parallel computing. Simulation results in the form of characteristic curves were compared with available experimental data, and an acceptable agreement was obtained. Additionally, effect of number of blades on the efficiency of pump was studied. The number of blades was changed from 5 to 7. The results show that the impeller with 7 blades has the highest head coefficient. Finally, it was observed also that the position of blades with respect to the tongue of volute has great effect on the start of the separation. Thus, to analyze the effect of blade number on the characteristics of the pump, the position of blade and tongue should be similar to each other. Investigations of this kind may help to reduce the required experimental work for the development and design of such devices.     

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 two-phase, two-component model for vertical upward gas-liquid annular flow

In this paper, a new two-fluid two-component computational fluid dynamics (CFD) model is developed to simulate vertical upward two-phase annular flow. The two-phase VOF scheme is utilized to model the roll wave flow, and the gas core is described by a two-component phase consisting of liquid droplets and gas phase. The entrainment and deposition processes are taken into account by source terms of the governing equations. Unlike the previous models, the newly developed model includes the effect of liquid roll waves directly determined from the CFD code, which is able to provide more detailed and, the most important, more self-standing information for both the gas core flow and the film flow as well as their interactions. Predicted results are compared with experimental data, and a good agreement is achieved.     

The computational fluid dynamics modelling of the autorotation of square,flat plates

This paper examines the use of a coupled Computational Fluid Dynamics (CFD) – Rigid Body Dynamics (RBD) model to study the fixed-axis autorotation of a square flat plate. The calibration of the model against existing wind tunnel data is described. During the calibration, the CFD models were able to identify complex period autoration rates, which were attributable to a mass eccentricity in the experimental plate. The predicted flow fields around the autorotating plates are found to be consistent with existing observations. In addition, the pressure coefficients from the wind tunnel and computational work were found to be in good agreement. By comparing these pressure distributions and the vortex shedding patterns at various stages through an autorotation cycle, it was possible to gain important insights into the flow structures that evolve around the plate. The CFD model is also compared against existing correlation functions that relate the mean tip speed ratio of the plate to the aspect ratio, thickness ratio and mass moment of inertia of the plate. Agreement is found to be good for aspect ratios of 1, but poor away from this value. However, other aspects of the numerical modelling are consistent with the correlations.