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Title: Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which can be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.
 [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Arizona, Tucson, AZ (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Virginia Polytechnic Institute and State Univ., Blacksburg, VA (United States)
  4. Virginia Polytechnic Institute and State Univ., Blacksburg, VA (United States)
  5. SABIC, Sugar Land, TX (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Chemical Engineering Science
Additional Journal Information:
Journal Volume: 144; Journal Issue: C; Journal ID: ISSN 0009-2509
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
ORNL LDRD Director's R&D
Country of Publication:
United States