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Title: Mapping reactive flow patterns in monolithic nanoporous catalysts

Abstract

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.

Authors:
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
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1414357
Report Number(s):
LLNL-JRNL-737632
Journal ID: ISSN 1613-4982; TRN: US1800689
Grant/Contract Number:  
AC52-07NA27344; SC0012573
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Microfluidics and Nanofluidics
Additional Journal Information:
Journal Volume: 20; Journal Issue: 7; Journal ID: ISSN 1613-4982
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; catalysis; nanomaterials; nanoporous gold; lattice Boltzmann method

Citation Formats

Falcucci, Giacomo, Succi, Sauro, Montessori, Andrea, Melchionna, Simone, Prestininzi, Pietro, Barroo, Cedric, Bell, David C., Biener, Monika M., Biener, Juergen, Zugic, Branko, and Kaxiras, Efthimios. Mapping reactive flow patterns in monolithic nanoporous catalysts. United States: N. p., 2016. Web. doi:10.1007/s10404-016-1767-5.
Falcucci, Giacomo, Succi, Sauro, Montessori, Andrea, Melchionna, Simone, Prestininzi, Pietro, Barroo, Cedric, Bell, David C., Biener, Monika M., Biener, Juergen, Zugic, Branko, & Kaxiras, Efthimios. Mapping reactive flow patterns in monolithic nanoporous catalysts. United States. doi:10.1007/s10404-016-1767-5.
Falcucci, Giacomo, Succi, Sauro, Montessori, Andrea, Melchionna, Simone, Prestininzi, Pietro, Barroo, Cedric, Bell, David C., Biener, Monika M., Biener, Juergen, Zugic, Branko, and Kaxiras, Efthimios. Wed . "Mapping reactive flow patterns in monolithic nanoporous catalysts". United States. doi:10.1007/s10404-016-1767-5. https://www.osti.gov/servlets/purl/1414357.
@article{osti_1414357,
title = {Mapping reactive flow patterns in monolithic nanoporous catalysts},
author = {Falcucci, Giacomo and Succi, Sauro and Montessori, Andrea and Melchionna, Simone and Prestininzi, Pietro and Barroo, Cedric and Bell, David C. and Biener, Monika M. and Biener, Juergen and Zugic, Branko and Kaxiras, Efthimios},
abstractNote = {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.},
doi = {10.1007/s10404-016-1767-5},
journal = {Microfluidics and Nanofluidics},
number = 7,
volume = 20,
place = {United States},
year = {Wed Jul 06 00:00:00 EDT 2016},
month = {Wed Jul 06 00:00:00 EDT 2016}
}

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Works referenced in this record:

A Kinetic Model for Step Coverage by Atomic Layer Deposition in Narrow Holes or Trenches
journal, March 2003

  • Gordon, R. G.; Hausmann, D.; Kim, E.
  • Chemical Vapor Deposition, Vol. 9, Issue 2, p. 73-78
  • DOI: 10.1002/cvde.200390005