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Title: Mapping reactive flow patterns in monolithic nanoporous catalysts

Journal Article · · Microfluidics and Nanofluidics
ORCiD logo [1];  [2];  [3];  [4];  [3];  [5];  [6];  [7];  [7];  [8];  [9]
  1. Univ. of Rome Tor Vergata (Italy). Dept. of Enterprise Engineering; Harvard Univ., Cambridge, MA (United States). John A. Paulson School of Engineering and Applied Sciences
  2. Harvard Univ., Cambridge, MA (United States). John A. Paulson School of Engineering and Applied Sciences; National Research Council (CNR), Rome (Italy). Inst. for Calculation Applications, National Research Council
  3. Univ. of Rome (Italy). Dept. of Engineering
  4. National Research Council (CNR), Rome (Italy). Inst. for Complex Systems
  5. Harvard Univ., Cambridge, MA (United States). John A. Paulson School of Engineering and Applied Sciences
  6. Harvard Univ., Cambridge, MA (United States). John A. Paulson School of Engineering and Applied Sciences; Center for Nanoscale Systems, Cambridge, MA (United States)
  7. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  8. Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
  9. Harvard Univ., Cambridge, MA (United States). John A. Paulson School of Engineering and Applied Sciences, Dept. of Physics
+ Show Author Affiliations

The development of high-efficiency porous catalyst membranes critically depends on our understanding of where the majority of the chemical conversions occur within the porous structure. This then requires mapping of chemical reactions and mass transport inside the complex nanoscale architecture of porous catalyst membranes which is a multiscale problem in both the temporal and spatial domains. In order to address this problem, we developed a multiscale mass transport computational framework based on the lattice Boltzmann method that allows us to account for catalytic reactions at the gas–solid interface by introducing a new boundary condition. In good agreement with experiments, the simulations reveal that most catalytic reactions occur near the gas-flow facing side of the catalyst membrane if chemical reactions are fast compared to mass transport within the porous catalyst membrane.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-07NA27344; SC0012573
OSTI ID:
1414357
Report Number(s):
LLNL-JRNL-737632; TRN: US1800689
Journal Information:
Microfluidics and Nanofluidics, Vol. 20, Issue 7; ISSN 1613-4982
Publisher:
SpringerCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 46 works
Citation information provided by
Web of Science

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Cited By (11)

A multi-component discrete Boltzmann model for nonequilibrium reactive flows journal November 2017
Solid dissolution in a fluid solvent is characterized by the interplay of surface area-dependent diffusion and physical fragmentation journal May 2018
Hydrodynamic behavior of the pseudopotential lattice Boltzmann method for interfacial flows journal May 2019
Mesoscopic simulations at the physics-chemistry-biology interface journal May 2019
Toward digitally controlled catalyst architectures: Hierarchical nanoporous gold via 3D printing journal August 2018
Coupled Light Capture and Lattice Boltzmann Model of TiO 2 Micropillar Array for Water Purification journal January 2019
Atom Probe Tomography for Catalysis Applications: A Review journal July 2019
Simulating Engineering Flows through Complex Porous Media via the Lattice Boltzmann Method journal March 2018
Lattice Boltzmann Simulation of the Hydrodynamic Entrance Region of Rectangular Microchannels in the Slip Regime journal February 2018
Multi-component Lattice Boltzmann simulation of the hydrodynamics in drip emitters journal September 2017
A multi-component discrete Boltzmann model for nonequilibrium reactive flows text January 2020

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nanoporous gold
lattice Boltzmann method