Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis

Gur, Sourav; Frantziskonis, George N.; Pannala, Sreekanth; Daw, C. Stuart

doi:10.1021/acs.iecr.6b04407

Title: Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis

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Abstract

Here, we report results from a numerical study of multi-time-scale bistable dynamics for CO oxidation on a catalytic surface in a flowing, well-mixed gas stream. The problem is posed in terms of surface and gas-phase submodels that dynamically interact in the presence of stochastic perturbations, reflecting the impact of molecular-scale fluctuations on the surface and turbulence in the gas. Wavelet-based methods are used to encode and characterize the temporal dynamics produced by each submodel and detect the onset of sudden state shifts (bifurcations) caused by nonlinear kinetics. When impending state shifts are detected, a more accurate but computationally expensive integration scheme can be used. This appears to make it possible, at least in some cases, to decrease the net computational burden associated with simulating multi-time-scale, nonlinear reacting systems by limiting the amount of time in which the more expensive integration schemes are required. Critical to achieving this is being able to detect unstable temporal transitions such as the bistable shifts in the example problem considered here. Lastly, our results indicate that a unique wavelet-based algorithm based on the Lipschitz exponent is capable of making such detections, even under noisy conditions, and may find applications in critical transition detection problems beyondmore » catalysis.« less

Authors:

Gur, Sourav ^[1]; Frantziskonis, George N. ^[1]; Univ. of Arizona, Tucson, AZ ^[2]; Pannala, Sreekanth ^[3]; Daw, C. Stuart ^[4]

Univ. of Arizona, Tucson, AZ (United States). Dept. of Civil Engineering and Engineering Mechanics
(United States). Dept. of Material Science and Engineering
SABIC, Sugar Land, TX (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Feb 16 00:00:00 EST 2017

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

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

OSTI Identifier:: 1345786

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Industrial and Engineering Chemistry Research

Additional Journal Information:: Journal Volume: 56; Journal Issue: 9; Journal ID: ISSN 0888-5885

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Gur, Sourav, Frantziskonis, George N., Univ. of Arizona, Tucson, AZ, Pannala, Sreekanth, and Daw, C. Stuart. Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.iecr.6b04407.

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                    Gur, Sourav, Frantziskonis, George N., Univ. of Arizona, Tucson, AZ, Pannala, Sreekanth, & Daw, C. Stuart. Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis.  United States.  https://doi.org/10.1021/acs.iecr.6b04407

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                    Gur, Sourav, Frantziskonis, George N., Univ. of Arizona, Tucson, AZ, Pannala, Sreekanth, and Daw, C. Stuart. Thu .  
"Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis".  United States.  https://doi.org/10.1021/acs.iecr.6b04407.  https://www.osti.gov/servlets/purl/1345786.

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@article{osti_1345786,

  title        = {Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis},

  author       = {Gur, Sourav and Frantziskonis, George N. and Univ. of Arizona, Tucson, AZ and Pannala, Sreekanth and Daw, C. Stuart},

  abstractNote = {Here, we report results from a numerical study of multi-time-scale bistable dynamics for CO oxidation on a catalytic surface in a flowing, well-mixed gas stream. The problem is posed in terms of surface and gas-phase submodels that dynamically interact in the presence of stochastic perturbations, reflecting the impact of molecular-scale fluctuations on the surface and turbulence in the gas. Wavelet-based methods are used to encode and characterize the temporal dynamics produced by each submodel and detect the onset of sudden state shifts (bifurcations) caused by nonlinear kinetics. When impending state shifts are detected, a more accurate but computationally expensive integration scheme can be used. This appears to make it possible, at least in some cases, to decrease the net computational burden associated with simulating multi-time-scale, nonlinear reacting systems by limiting the amount of time in which the more expensive integration schemes are required. Critical to achieving this is being able to detect unstable temporal transitions such as the bistable shifts in the example problem considered here. Lastly, our results indicate that a unique wavelet-based algorithm based on the Lipschitz exponent is capable of making such detections, even under noisy conditions, and may find applications in critical transition detection problems beyond catalysis.},

  doi          = {10.1021/acs.iecr.6b04407},

  journal      = {Industrial and Engineering Chemistry Research},

  number       = 9,

  volume       = 56,

  place        = {United States},

  year         = {Thu Feb 16 00:00:00 EST 2017},

  month        = {Thu Feb 16 00:00:00 EST 2017}

}

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