RMG An automatic chemical reaction mechanism generator that constructs kinetic models
Download

RMG Ranking & Summary

RMG Tags

generate estimate construct generate model construct kinetic model Reaction Mechanism Generator

RMG Description

An automatic chemical reaction mechanism generator that constructs kinetic models The RMG program's name stands for Reaction Mechanism Generator and it aims to be an automatic chemical reaction mechanism generator that constructing kinetic models.RMG generates chemical mechanism that are composed of elementary chemical reaction steps using a general understanding of how molecules react.Note: RMG code is written in Java, but several computationally intensive tasks are written in Fortran. Here are some key features of "RMG": Thermodynamics estimation using group additivity: · Group additivity based on Benson’s groups provide fast and reliable thermo-chemistry estimates. A standalone utility for estimating heat of formation, entropy, and heat capacity is also included. Rate-based model enlargement: · Reactions are added to the model based on their rate, fastest first. Rate-based termination: · The model enlargement stops when all excluded reactions are slower than a given threshold. This provides a controllable error bound on the kinetic model that is generated. Extensible libraries: · Ability to include reaction models on top of the provided reaction families. Pressure-dependent reaction networks: · Dissociation and combination reactions have the potential to have rate coefficients that are dependent on both temperature and pressure, and RMG is able to estimate both for networks of arbitrary complexity with a bounded error. Simultaneous mechanism generation for several conditions: · Concurrent generation of a reaction mechanism over multiple temperature and pressure conditions. Mechanisms generated this way are valid over a range of reaction conditions. Dynamic simulation to a target conversion or time: · Often the desired simulation time is not known a priori, so a target conversion is preferred. Manual and automatic time and conversion stepping: · Specify intermediate times/conversions or allow them to be chosen automatically. InChI strings: · On-the-fly generation of InChI strings for species. GUIs: · Graphical user interfaces for easily generating input files and editing the databases. Requirements: · Java · Fortran

RMG Related Software