Optimization of CO2 Vibrational Kinetics Modeling in the Full State-to-State Approach

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Optimization of CO₂ Vibrational Kinetics Modeling in the Full State-to-State Approach. / Gorikhovskii, V. I.; Nagnibeda, E. A.

In: Vestnik St. Petersburg University: Mathematics, Vol. 53, No. 3, 01.07.2020, p. 358-365.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{c3a0101b10524feaad13fcd720f4f1db,

title = "Optimization of CO2 Vibrational Kinetics Modeling in the Full State-to-State Approach",

abstract = "Abstract: Numerical modeling of nonequilibrium state-to-state carbon dioxide kinetics is a challenging time-consuming computational task that involves solving a huge system of stiff differential equations and requires optimized methods to solve it. In the present study, we propose and analyse optimizations for the Extended Backward Differential Formula (EBDF) scheme. Using adaptive timesteps instead of fixed ones reduces the number of steps in the algorithm many thousands of times, although with an increase in step complexity. The use of parallel computations to calculate relaxation terms allows one to further reduce the computation time. Numerical experiments on the modeling of spatially homogeneous carbon dioxide vibrational relaxation were performed for optimized computational schemes of different orders. Based on them, the most optimal algorithm of calculations was recommended: a parallel EBDF scheme of fourth-order with an adaptive timestep. This method takes less computational time and memory costs and has the high stability.",

keywords = "carbon dioxide, optimization of numerical calculations, parallel algorithms, state-to-state approach, vibrational kinetics",

author = "Gorikhovskii, {V. I.} and Nagnibeda, {E. A.}",

note = "Funding Information: The reported study was funded by RFBR, project numbers 19-31-90059 and 18-01-00493). Saint-Petersburg State University, 2020. Publisher Copyright: {\textcopyright} 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2020",

month = jul,

day = "1",

doi = "10.1134/S1063454120030085",

language = "English",

volume = "53",

pages = "358--365",

journal = "Vestnik St. Petersburg University: Mathematics",

issn = "1063-4541",

publisher = "Pleiades Publishing",

number = "3",

}

RIS

TY - JOUR

T1 - Optimization of CO2 Vibrational Kinetics Modeling in the Full State-to-State Approach

AU - Gorikhovskii, V. I.

AU - Nagnibeda, E. A.

N1 - Funding Information: The reported study was funded by RFBR, project numbers 19-31-90059 and 18-01-00493). Saint-Petersburg State University, 2020. Publisher Copyright: © 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/7/1

Y1 - 2020/7/1

N2 - Abstract: Numerical modeling of nonequilibrium state-to-state carbon dioxide kinetics is a challenging time-consuming computational task that involves solving a huge system of stiff differential equations and requires optimized methods to solve it. In the present study, we propose and analyse optimizations for the Extended Backward Differential Formula (EBDF) scheme. Using adaptive timesteps instead of fixed ones reduces the number of steps in the algorithm many thousands of times, although with an increase in step complexity. The use of parallel computations to calculate relaxation terms allows one to further reduce the computation time. Numerical experiments on the modeling of spatially homogeneous carbon dioxide vibrational relaxation were performed for optimized computational schemes of different orders. Based on them, the most optimal algorithm of calculations was recommended: a parallel EBDF scheme of fourth-order with an adaptive timestep. This method takes less computational time and memory costs and has the high stability.

AB - Abstract: Numerical modeling of nonequilibrium state-to-state carbon dioxide kinetics is a challenging time-consuming computational task that involves solving a huge system of stiff differential equations and requires optimized methods to solve it. In the present study, we propose and analyse optimizations for the Extended Backward Differential Formula (EBDF) scheme. Using adaptive timesteps instead of fixed ones reduces the number of steps in the algorithm many thousands of times, although with an increase in step complexity. The use of parallel computations to calculate relaxation terms allows one to further reduce the computation time. Numerical experiments on the modeling of spatially homogeneous carbon dioxide vibrational relaxation were performed for optimized computational schemes of different orders. Based on them, the most optimal algorithm of calculations was recommended: a parallel EBDF scheme of fourth-order with an adaptive timestep. This method takes less computational time and memory costs and has the high stability.

KW - carbon dioxide

KW - optimization of numerical calculations

KW - parallel algorithms

KW - state-to-state approach

KW - vibrational kinetics

UR - http://www.scopus.com/inward/record.url?scp=85090048376&partnerID=8YFLogxK

U2 - 10.1134/S1063454120030085

DO - 10.1134/S1063454120030085

M3 - Article

AN - SCOPUS:85090048376

VL - 53

SP - 358

EP - 365

JO - Vestnik St. Petersburg University: Mathematics

JF - Vestnik St. Petersburg University: Mathematics

SN - 1063-4541

IS - 3

ER -

ID: 70124789