Hybrid finite-volume/transported PDF method for the simulation of turbulent reactive flows

A novel computational scheme is formulated for simulating turbulent reactive flows in complex geometries with detailed chemical kinetics. A Probability Density Function (PDF) based method that handles the scalar transport equation is coupled with an existing Finite Volume (FV) Reynolds-Averaged Navier-Stokes (RANS) flow solver. The PDF formulation leads to closed chemical source terms and facilitates the use of detailed chemical mechanisms without approximations. The particle-based PDF scheme is modified to handle complex geometries and grid structures. Grid-independent particle evolution schemes that scale linearly with the problem size are implemented in the Monte-Carlo PDF solver. A novel algorithm, in situ adaptive tabulation (ISAT) is employed to ensure tractability of complex chemistry involving a multitude of species. Several non-reacting test cases are performed to ascertain the efficiency and accuracy of the method. Simulation results from a turbulent jet-diffusion flame case are compared against experimental data. The effect of micromixing model, turbulence model and reaction scheme on flame predictions are discussed extensively. Finally, the method is used to analyze the Dow Chlorination Reactor. Detailed kinetics involving 37 species and 158 reactions as well as a reduced form with 16 species and 21 reactions are used. The effect of inlet configuration on reactor behavior and product distribution is analyzed. Plant-scale reactors exhibit quenching phenomena that cannot be reproduced by conventional simulation methods. The FV-PDF method predicts quenching accurately and provides insight into the dynamics of the reactor near extinction. The accuracy of the fractional time-stepping technique in discussed in the context of apparent multiple-steady states observed in a non-premixed feed configuration of the chlorination reactor

Development of a Parallel Computational Framework to Solve Flow and Transport in Integrated Surface-Subsurface Hydrologic Systems

HydroGeoSphere (HGS) is a 3D control-volume finite element hydrologic model describing fully-integrated surface-subsurface water flow and solute and thermal energy transport. Because the model solves tightly-coupled highly-nonlinear partial differential equations, often applied at regional and continental scales (for example, to analyze the impact of climate change on water resources), high performance computing (HPC) is essential. The target parallelization includes the composition of the Jacobian matrix for the iterative linearization method and the sparse-matrix solver, preconditioned BiCGSTAB. The Jacobian matrix assembly is parallelized by using a static scheduling scheme with taking account into data racing conditions, which may occur during the matrix construction. The parallelization of the solver is achieved by partitioning the domain into equal-size sub-domains, with an efficient reordering scheme. The computational flow of the BiCGSTAB solver is also modified to reduce the parallelization overhead and to be suitable for parallel architectures. The parallelized model is tested on several benchmark cases that include linear and nonlinear problems involving various domain sizes and degrees of hydrologic complexity. The performance is evaluated in terms of computational robustness and efficiency, using standard scaling performance measures. Simulation profiling results indicate that the efficiency becomes higher for three situations: 1) with an increasing number of nodes/elements in the mesh because the work load per CPU decreases with increasing the number of nodes, which reduces the relative portion of parallel overhead in total computing time., 2) for increasingly nonlinear transient simulations because this makes the coefficient matrix diagonal dominance, and 3) with domains of irregular geometry that increases condition number. These characteristics are promising for the large-scale analysis of water resource problems that involve integrated surface-subsurface flow regimes. Large-scale real-world simulations illustrate the importance of node reordering, which is associated with the process of the domain partitioning. With node reordering, super-scalarable parallel speedup was obtained when compared to a serial simulation performed with natural node ordering. The results indicate that the number of iterations increases as the number of threads increases due to the increased number of elements in the off-diagonal blocks in the coefficient matrix. In terms of the privatization scheme, the parallel efficiency with privatization was higher than that with the shared scheme for most of simulations performed

A Parallel Particle Tracking Framework for Applications in Scientific Computing

Particle tracking methods are a versatile computational technique central to the simulation of a wide range of applications in scientific computing. In this paper we present a new parallel particle tracking framework for use in such applications. This framework includes the "in-element" particle tracking method which is based on the assumption that particle trajectories are computed by problem data localized to individual elements. The parallelization of this framework entails the the dynamic partitioning of particle-mesh computational systems. The advantage of this approach is that it is independent of the underlying numerical methods used. In this paper we demonstrate this advantage by interfacing the parallel, inelement particle tracking framework with ordinary differential equation solvers of different orders of accuracy. We also consider that the parallel efficiency of such particle-mesh systems depends on the partitioning of both the mesh elements and the particles---this distribution can change dramatically because of the movement of the particles and the adaptive refinement of the mesh. To address this problem we introduce a load function that combines both the particle and mesh element distributions. We present experimental results that detail the performance of this parallel load balancing approach for a three-dimensional particle-mesh test problem on an unstructured, adaptive mesh