MFIX-Exa: CFD-DEM simulations of thermodynamics and chemical reactions in multiphase flows

Porcu, Roberto; Musser, Jordan; Almgren, Ann S.; Bell, John B.; Fullmer, William D.; Rangarajan, Deepak

doi:10.1016/j.ces.2023.118614

MFIX-Exa: CFD-DEM simulations of thermodynamics and chemical reactions in multiphase flows

Journal Article · Sun Mar 12 00:00:00 EST 2023 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2023.118614· OSTI ID:2326181

Porcu, Roberto ^[1]; Musser, Jordan ^[1]; Almgren, Ann S. ^[2]; Bell, John B. ^[2]; Fullmer, William D. ^[1]; Rangarajan, Deepak ^[1]

National Energy Technology Lab. (NETL), Morgantown, WV (United States
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

MFIX-Exa is a CFD-DEM code for the numerical solution of chemically reacting multiphase flows (fluid and solids phases), specifically targeted for flows in complex reactor geometries. The fluid is modeled using a low Mach number formulation with a multicomponent ideal gas equation of state, which is imposed as a constraint of the velocity field. The fluid equations are discretized using an embedded boundary (EB) aware Godunov scheme with an approximate projection. The particles (that constitute the solids phase) are represented by a soft-sphere spring-dashpot model and evolved using a forward Euler method with subcycling. The fluid and particles models are coupled through a volume fraction field in addition to interphase mass, momentum, and energy transfer. The mathematical model and numerical approach are benchmarked against three different verification tests and validated with two separate tests. Also, a scaling analysis is provided. This manuscript represents the current state-of-the-art of MFIX-Exa and describes the major extensions to the previous work presented in Musser et al. (2021), including the Godunov time integration algorithm for the fluid phase and the inclusion of thermodynamics and chemistry modeling to both the fluid and solids phases.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); National Energy Technology Laboratory (NETL); National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Fossil Energy and Carbon Management (FECM), Office of Carbon Management; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 2326181

Alternate ID(s):: OSTI ID: 2539878
OSTI ID: 2204809
OSTI ID: 1993151

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Vol. 273; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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