High-fidelity flow simulations are indispensable when analyzing systems exhibiting multiphase flow phenomena. The accuracy of multiphase flow simulations is strongly contingent upon the finest mesh resolution used to represent the fluid-fluid interfaces. However, the increased resolution comes at a higher computational cost. In this work, we propose algorithmic advances that aim to reduce the computational cost without compromising on the physics by selectively detecting key regions of interest (droplets/filaments) that require significantly higher resolution. The framework uses an adaptive octree–based meshing framework that is integrated with PETSc’s linear algebra solvers. We demonstrate scaling of the framework up to 114,688 processes on TACC’s Frontera. Finally, we deploy the framework to simulate one of the most resolved simulations of primary jet atomization. This simulation – equivalent to 35 trillion grid points on a uniform grid – is 64× larger than current state–of–the–art simulations and provides unprecedented insights into an important flow physics problem with a diverse array of engineering applications.

Efficiently and accurately simulating partial differential equations (PDEs) in and around arbitrarily defined geometries, especially with high levels of adaptivity, has significant implications for different application domains. A key bottleneck in the above process is the fast construction of a `good' adaptively-refined mesh. In this work, we present an efficient novel octree-based adaptive discretization approach capable of carving out arbitrarily shaped void regions from the parent domain: an essential requirement for fluid simulations around complex objects. Carving out objects produces an incomplete octree. We develop efficient top-down and bottom-up traversal methods to perform finite element computations on incomplete octrees. We validate the framework by (a) showing appropriate convergence analysis and (b) computing the drag coefficient for flow past a sphere for a wide range of Reynolds numbers (O(1 - 106)) encompassing the drag crisis regime. Finally, we deploy the framework on a realistic geometry on a current project to evaluate COVID-19 transmission risk in classrooms.

Numerically solving partial differential equations (PDEs) remains a compelling application of supercomputing resources. The next generation of computing resources - exhibiting increased parallelism and deep memory hierarchies - provide an opportunity to rethink how to solve PDEs, especially time dependent PDEs. Here, we consider time as an additional dimension and simultaneously solve for the unknown in large blocks of time (i.e. in 4D space-time), instead of the standard approach of sequential time-stepping. We discretize the 4D space-time domain using a mesh-free kD tree construction that enables good parallel performance as well as on-the-fly construction of adaptive 4D meshes. To best use the 4D space-time mesh adaptivity, we invoke concepts from PDE analysis to establish rigorous a posteriori error estimates for a general class of PDEs. We solve canonical linear as well as non-linear PDEs (heat diffusion, advection-diffusion, and Allen-Cahn) in space-time, and illustrate the following advantages: (a) sustained scaling behavior across a larger processor count compared to sequential time-stepping approaches, (b) the ability to capture "localized" behavior in space and time using the adaptive space-time mesh, and (c) removal of any time-stepping constraints like the Courant-Friedrichs-Lewy (CFL) condition, as well as the ability to utilize spatially varying time-steps. We believe that the algorithmic and mathematical developments along with efficient deployment on modern architectures shown in this work constitute an important step towards improving the scalability of PDE solvers on the next generation of supercomputers.