Journal
COMPUTERS & CHEMICAL ENGINEERING
Volume 52, Issue -, Pages 35-45Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.compchemeng.2012.11.009
Keywords
Automated reaction mechanism generation; Parameter estimation; Thermodynamic properties; Quantum chemistry; Molecular structure; Cheminformatics
Funding
- Department of Energy, Office of Basic Energy Sciences [DE-FG02-98ER14914]
- Naval Air Warfare Center [N68335-10-C-0534]
- U.S. Department of Energy (DOE) [DE-FG02-98ER14914] Funding Source: U.S. Department of Energy (DOE)
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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. (C) 2012 Elsevier Ltd. All rights reserved.
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