PMID- 30713744
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20231005
IS  - 2058-9883 (Print)
IS  - 2058-9883 (Electronic)
VI  - 3
IP  - 4
DP  - 2018 Aug 1
TI  - Coupling CFD-DEM and microkinetic modeling of surface chemistry for the 
      simulation of catalytic fluidized systems.
PG  - 527-539
LID - 10.1039/c8re00050f [doi]
AB  - In this work, we propose numerical methodologies to combine detailed microkinetic 
      modeling and Eulerian-Lagrangian methods for the multiscale simulation of 
      fluidized bed reactors. In particular, we couple the hydrodynamics description by 
      computational fluid dynamics and the discrete element method (CFD-DEM) with the 
      detailed surface chemistry by means of microkinetic modeling. The governing 
      equations for the gas phase are solved through a segregated approach. The mass 
      and energy balances for each catalytic particle, instead, are integrated adopting 
      both the coupled and the operator-splitting approaches. To reduce the 
      computational burden associated with the microkinetic description of the surface 
      chemistry, in situ adaptive tabulation (ISAT) is employed together with 
      operator-splitting. The catalytic partial oxidation of methane and steam 
      reforming on Rh are presented as a showcase to assess the capability of the 
      methods. An accurate description of the gas and site species is achieved along 
      with up to 4 times speed-up of the simulation, thanks to the combined effect of 
      operator-splitting and ISAT. The proposed approach represents an important step 
      for the first-principles based multiscale analysis of fluidized reactive systems.
FAU - Uglietti, Riccardo
AU  - Uglietti R
AUID- ORCID: 0000-0002-8952-9001
AD  - Laboratory of Catalysis and Catalytic Processes , Dipartimento di Energia , 
      Politecnico di Milano , via La Masa 34 , 20156 Milano , Italy . Email: 
      matteo.maestri@polimi.it.
FAU - Bracconi, Mauro
AU  - Bracconi M
AUID- ORCID: 0000-0001-7643-3214
AD  - Laboratory of Catalysis and Catalytic Processes , Dipartimento di Energia , 
      Politecnico di Milano , via La Masa 34 , 20156 Milano , Italy . Email: 
      matteo.maestri@polimi.it.
FAU - Maestri, Matteo
AU  - Maestri M
AUID- ORCID: 0000-0002-8925-3869
AD  - Laboratory of Catalysis and Catalytic Processes , Dipartimento di Energia , 
      Politecnico di Milano , via La Masa 34 , 20156 Milano , Italy . Email: 
      matteo.maestri@polimi.it.
LA  - eng
PT  - Journal Article
DEP - 20180601
PL  - England
TA  - React Chem Eng
JT  - Reaction chemistry & engineering
JID - 101673784
PMC - PMC6333279
EDAT- 2019/02/05 06:00
MHDA- 2019/02/05 06:01
PMCR- 2018/06/01
CRDT- 2019/02/05 06:00
PHST- 2018/03/30 00:00 [received]
PHST- 2018/05/01 00:00 [accepted]
PHST- 2019/02/05 06:00 [entrez]
PHST- 2019/02/05 06:00 [pubmed]
PHST- 2019/02/05 06:01 [medline]
PHST- 2018/06/01 00:00 [pmc-release]
AID - c8re00050f [pii]
AID - 10.1039/c8re00050f [doi]
PST - ppublish
SO  - React Chem Eng. 2018 Aug 1;3(4):527-539. doi: 10.1039/c8re00050f. Epub 2018 Jun 
      1.