REACTION: Generate Complete Viable Oxidative Hydrocarbon Mechanisms

This software program, the place the primary application has been in combustion processes, is used to automatically generate complete viable oxidative hydrocarbon mechanisms in a form that might be readily utilized in numeric simulations. The key to the era course of is the in depth set of, consumer modifiable, reaction classes, generic descriptions of a reactive process. Within the database are a few thousand classes already defined. The basic enter to the technology process is a seed molecule, representing what species is to be reacted, a pathway of response classes. This generates a reactive submechanism. A whole mechanism consists of a mixed set of generated submechanisms and a base mechanism of non generated reactions.

The software also contains an array of other helpful response mechanism evaluation tools to help in the technique of generation and validation. The system itself is constructed upon a extra general system for data evaluation and machine learning.This instrument may be used for teaching reactivity of hydrocarbon species.It shows, through examples and graphical output, the major points and complexity of huge hydrocarbon mechanisms. The available software program has really two purposes. The first as a tool to perform state-of-the-art research, especially in the subject of combustion science and chemistry in general. The software program has been used to generate several oxidative combustion mechanisms for larger hydrocabons and has been printed in several major journals. These instruments may also be used as instructing aids for graduate programs in chemistry. The combustion software program can be utilized to help the scholar perceive the working and oxidative combustion conduct of bigger hydrocarbons in a large variety of temperature and pressure regimes. More typically, with the sector of natural chemistry, the in depth database and molecular representation is good to check general ideas of physical organic chemistry, both in phrases of molecular properties and reactive properties.

Supported OS: Win95, Win98, WinNT 3.x, WinNT 4.x, Windows2000, Windows2003, Unix, Linux, Java

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webReaction.jar