@misc{920c4ca65a1347b0a1288dd184f973f0,
title = "Mesoflow: An Open-Source Reacting Flow Solver for Catalysis at Mesoscale",
abstract = "We present the capabilities and software performance metrics of our open-source continuum solver for catalysis, Mesoflow, developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex catalyst surface morphologies directly obtained from X-ray tomography data. An immersed boundary based formulation enables rapid representation of complex geometries prevalent in most mesoporous catalyst interfaces. The solver is developed on top of open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Our flexible software framework enables integration of complex chemical mechanisms at heterogenous interfaces and time-split algorithms for circumventing highly disparate reaction and flow time-scales. Our current studies indicate a ten-fold performance gain by using graphics-processing-units (GPUs) compared to a single processor for representative problem sizes (2 million cell mesh). We will also present a brief introduction on how to build and use this software for application problems pertaining to catalytic upgrading and gas transport within porous catalyst particles.",
keywords = "adaptive meshing, catalysis, computational fluid dynamics, high performance computing",
author = "Hari Sitaraman and Peter Ciesielski and Meagan Crowley and Brennan Pecha and Nicholas Thornburg",
year = "2022",
language = "American English",
series = "Presented at the American Chemical Society Fall Meeting, 21-25 August 2022, Chicago, Illinois",
type = "Other",
}