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

Abstract

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.

Authors:
 [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:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1238745
Alternate Identifier(s):
OSTI ID: 1346425
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Engineering Science
Additional Journal Information:
Journal Volume: 144; Journal Issue: C; Journal ID: ISSN 0009-2509
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Savara, Aditya Ashi, Daw, C. Stuart, Xiong, Qingang, Gur, Sourav, Danielson, Thomas L., Hin, Celine N., Pannala, Sreekanth, and Frantziskonis, George N. Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis. United States: N. p., 2016. Web. doi:10.1016/j.ces.2016.01.037.
Savara, Aditya Ashi, Daw, C. Stuart, Xiong, Qingang, Gur, Sourav, Danielson, Thomas L., Hin, Celine N., Pannala, Sreekanth, & Frantziskonis, George N. Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis. United States. https://doi.org/10.1016/j.ces.2016.01.037
Savara, Aditya Ashi, Daw, C. Stuart, Xiong, Qingang, Gur, Sourav, Danielson, Thomas L., Hin, Celine N., Pannala, Sreekanth, and Frantziskonis, George N. Thu . "Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis". United States. https://doi.org/10.1016/j.ces.2016.01.037. https://www.osti.gov/servlets/purl/1238745.
@article{osti_1238745,
title = {Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis},
author = {Savara, Aditya Ashi and Daw, C. Stuart and Xiong, Qingang and Gur, Sourav and Danielson, Thomas L. and Hin, Celine N. and Pannala, Sreekanth and Frantziskonis, George N.},
abstractNote = {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.},
doi = {10.1016/j.ces.2016.01.037},
journal = {Chemical Engineering Science},
number = C,
volume = 144,
place = {United States},
year = {Thu Jan 28 00:00:00 EST 2016},
month = {Thu Jan 28 00:00:00 EST 2016}
}

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