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

Savara, Aditya Ashi; Daw, C. Stuart; Xiong, Qingang; Gur, Sourav; Danielson, Thomas L.; Hin, Celine N.; Pannala, Sreekanth; Frantziskonis, George N.

doi:10.1016/j.ces.2016.01.037

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

Journal Article · Thu Jan 28 00:00:00 EST 2016 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2016.01.037· OSTI ID:1238745

Savara, Aditya Ashi ^[1]; Daw, C. Stuart ^[1]; Xiong, Qingang ^[1]; Gur, Sourav ^[2]; Danielson, Thomas L. ^[3]; Hin, Celine N. ^[4]; Pannala, Sreekanth ^[5]; Frantziskonis, George N. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Arizona, Tucson, AZ (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Virginia Polytechnic Institute and State Univ., Blacksburg, VA (United States)
Virginia Polytechnic Institute and State Univ., Blacksburg, VA (United States)
SABIC, Sugar Land, TX (United States)

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1238745

Alternate ID(s):: OSTI ID: 1346425

Journal Information:: Chemical Engineering Science, Vol. 144, Issue C; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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