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

Journal Article · · Chemical Engineering Science
 [1];  [1];  [2];  [2];  [1];  [1]
  1. National Energy Technology Lab. (NETL), Morgantown, WV (United States
  2. Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
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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.

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
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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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AMReX
CFD-DEM
CO2 capture
CO2 capturing
Chemical looping reactor
Embedded boundaries
Exascale
Fluidized beds
Godunov time advancing
Godunov time-advancing
MFiX-Exa
chemical looping reactors (CLRs)
embedded boundaries
fluidized bed
multiphase flows