ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis
We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for simulation and analysis of chemical kinetic mechanisms including multi-phase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it much easier to develop and allowing it to take advantage of Julia’s extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy to call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS..
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Preprint| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
chemRxiv.org - (2024) vom: 29. Jan. Zur Gesamtaufnahme - year:2024 |
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| Sprache: |
Englisch |
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| Beteiligte Personen: |
Johnson, Matthew S. [VerfasserIn] |
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| Links: |
Volltext [kostenfrei] |
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| doi: |
10.26434/chemrxiv-2023-tj34t |
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XCH039296636 |
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| 520 | |a We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for simulation and analysis of chemical kinetic mechanisms including multi-phase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it much easier to develop and allowing it to take advantage of Julia’s extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy to call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS. | ||
| 650 | 4 | |a Chemistry |7 (dpeaa)DE-84 | |
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| 700 | 1 | |a Pang, Hao-Wei |0 (orcid)0000-0001-9381-7500 |4 aut | |
| 700 | 1 | |a Payne, A. Mark |4 aut | |
| 700 | 1 | |a Green, William H. |4 aut | |
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