Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
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QMTPmanuscriptRevisionRev3accepted.pdf
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970.93 KB
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c61999ad53932f62995888259390245c
Author(s)
Magoon, Gregory R.
Green, William H.
Date Issued
December 2012
Journal
Computers & Chemical Engineering
Publisher
Elsevier
Citation
Magoon, Gregory R., and William H. Green. “Design and Implementation of a Next-Generation Software Interface for on-the-Fly Quantum and Force Field Calculations in Automated Reaction Mechanism Generation.” Computers & Chemical Engineering 52 (May 2013): 35–45.
Version
Author's final manuscript
Abstract
A software interface for performing on-the-fly quantum and force field calculations has been developed and integrated into RMG, an open-source reaction mechanism generation software package, to provide needed estimates of thermodynamic parameters. These estimates based on three-dimensional molecular geometries bypasses the traditional group-additivity-based approach, which can suffer from lack of availability of necessary parameters; this issue is particularly evident for polycyclic species with fused rings, which would require ad hoc ring corrections in the group-additivity framework. In addition to making extensive use of open-source tools, the interface takes advantage of recent developments from several fields, including three-dimensional geometry embedding, force fields, and chemical structure representation, along with enhanced robustness of quantum chemistry codes. The effectiveness of the new approach is demonstrated for a computer-constructed model of combustion of the synthetic jet fuel JP-10. The interface also establishes a framework for future improvements in the chemical fidelity of computer-generated kinetic models.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivs License
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DOI of Published Version
https://doi.org/10.1016/j.compchemeng.2012.11.009
