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Mengjie Liu, Alon Grinberg Dana, Matthew S. Johnson, Mark Jacob Goldman, Agnes Jocher, A. Mark Payne, Colin A. Grambow, Kehang Han, Nathan W. Yee, Emily Mazeau and 4 more
In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a software suite developed to automatically generate such models by incorporating and extrapolating from a database of known thermochemical and kinetic parameters. Here, we present the recent version 3 release of RMG and highlight improvements since the previously published description of RMG v1.0. Most notably, RMG can now generate heterogeneous catalysis models in addition to the previously available gas- and liquid-phase capabilities. For model analysis, new methods for local and global uncertainty analysis have been implemented to supplement first-order sensitivity analysis. The RMG database of thermochemical and kinetic parameters has been significantly expanded to cover more types of chemistry. The present release includes parallelization for faster model generation and a new molecule isomorphism approach to improve computational performance. RMG has also been updated to use Python 3, ensuring compatibility with the latest cheminformatics and machine learning packages. Overall, RMG v3.0 includes many changes which improve the accuracy of the generated chemical mechanisms and allow for exploration of a wider range of chemical systems.
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Liu, M., Dana, A. G., Johnson, M. S., Goldman, M. J., Jocher, A., Payne, A. M., Grambow, C. A., Han, K., Yee, N. W., Mazeau, E., Blöndal, K., West, R. H., Goldsmith, C. F., & Green, W. H. (2021). Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling, 61(6), 2686–2696. https://doi.org/10.1021/acs.jcim.0c01480
Liu, Mengjie, et al. "Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation." Journal of Chemical Information and Modeling, vol. 61, no. 6, 2021, pp. 2686–2696, https://doi.org/10.1021/acs.jcim.0c01480.
Liu, Mengjie, Alon Grinberg Dana, Matthew S. Johnson, Mark Jacob Goldman, Agnes Jocher, A. Mark Payne, Colin A. Grambow, et al. "Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation." Journal of Chemical Information and Modeling 61, no. 6 (2021): 2686–2696. https://doi.org/10.1021/acs.jcim.0c01480.
Liu M., Dana A. G., Johnson M. S. [и др.] Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation // Journal of Chemical Information and Modeling. — 2021. — Vol. 61, № 6. — P. 2686–2696. — URL: https://doi.org/10.1021/acs.jcim.0c01480
@article{liu2021reaction,
title = {{Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation}},
author = {Mengjie Liu and Alon Grinberg Dana and Matthew S. Johnson and Mark Jacob Goldman and Agnes Jocher and A. Mark Payne and Colin A. Grambow and Kehang Han and Nathan W. Yee and Emily Mazeau and Katrín Blöndal and Richard H. West and Claude Franklin Goldsmith and William H. Green},
journal = {Journal of Chemical Information and Modeling},
year = {2021},
volume = {61},
number = {6},
pages = {2686--2696},
doi = {10.1021/acs.jcim.0c01480},
url = {https://doi.org/10.1021/acs.jcim.0c01480}
}TY - JOUR AU - Liu, Mengjie AU - Dana, Alon Grinberg AU - Johnson, Matthew S. AU - Goldman, Mark Jacob AU - Jocher, Agnes AU - Payne, A. Mark AU - Grambow, Colin A. AU - Han, Kehang AU - Yee, Nathan W. AU - Mazeau, Emily AU - Blöndal, Katrín AU - West, Richard H. AU - Goldsmith, Claude Franklin AU - Green, William H. TI - Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation JO - Journal of Chemical Information and Modeling VL - 61 IS - 6 SP - 2686 EP - 2696 PY - 2021 DA - 2021/05/28 DO - 10.1021/acs.jcim.0c01480 UR - https://doi.org/10.1021/acs.jcim.0c01480 ER -
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