Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aezw_v1_0.tar.gz(9272 Kbytes)|
|Manuscript Title: Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms|
|Authors: Connie W. Gao, Joshua W. Allen, William H. Green, Richard H. West|
|Program title: RMG|
|Catalogue identifier: AEZW_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 203(2016)212|
|Programming language: Python.|
|Computer: Windows, Ubuntu, and Mac OS computers with relevant compilers.|
|Operating system: Unix/Linux/Windows.|
|RAM: 1 GB minimum, 16 GB or more for larger simulations|
|Keywords: Chemical kinetics, Combustion, Automatic reaction mechanism generation, Rate-based algorithm.|
|PACS: 34.50.Lf, 31.15.-p.|
External routines: RDKit, OpenBabel, DASSL, DASPK, DQED NumPy, SciPy
Nature of problem:
Automatic generation of chemical kinetic mechanisms for molecules containing C, H, O, S, and N.
Rate-based algorithm adds most important species and reactions to a model, with rate constants derived from rate rules and other parameters estimated via group additivity methods.
The RMG software package also includes CanTherm, a tool for computing the thermodynamic properties of chemical species and both high-pressure-limit and pressure-dependent rate coefficients for chemical reactions using the results of quantum chemical calculations. CanTherm is compatible with a variety of ab initio quantum chemistry software programs, including but not limited to Gaussian, MOPAC, QChem, and MOLPRO.
From 30 seconds for the simplest molecules, to up to several weeks, depending on the size of the molecule and the conditions of the reaction system chosen.
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