CHEMKIN-PRO Reaction Workbench

Reaction Workbench is an optional extension to CHEMKIN-PRO that is ideal for scientists and engineers who work with detailed kinetic mechanisms and complex fuel formulations. 

Designers of sophisticated combustion engines, and fuels engineers, know that in order to generate trustworthy results in an optimal time-frame it is important to use the right fuel chemistry model for the job. Significant advances in the understanding and creation of accurate fuel chemistry models have been made over the last decade. However, accurate master chemical kinetics mechanisms often contain more information than is required for specific applications. Engineers can therefore benefit from reducing the mechanism to an optimal size for their specific design. Historically, identifying the optimal fuel blend to create an accurate surrogate model and then reducing it for a specific application has been a manual process undertaken by highly skilled kinetic scientists. Mechanism reductions of this kind are dependent upon the individual expertise or background of the kinetic scientist doing the reduction. In cases where mechanism reductions are automated, the model is often treated as a “black box” without any option to define the specific simulation objectives or acceptable error range associated with the reduction.

 

Mechanism reduction Reaction Workbench example for Fischer-Tropsch liquid fuel from a master fuel model with 949 species showing the impact on accuracy for selected simulation targets

 

CHEMKIN-PRO’s Reaction Workbench offers a complete set of software utilities that provide both full control over the reduction process and the ability to create the right mechanism for a specific application. Reaction Workbench includes a Surrogate Blend Optimizer utility that allows specifying the proper blend of pure components that match specific physical and chemical properties. Blending master mechanisms to create different surrogate fuel compositions is also easy with Reaction Workbench. Then, the user can decide what key simulation results (e.g., flame speed, ignition delay, NOx, soot, etc.) are of interest and can specify a maximum allowable error in that reduction. Reaction Workbench automates the use of a series of well-established mechanism reduction strategies to build a mechanism that meets the specific criteria for an application and can be used in any CHEMKIN-compatible product such as the FORTÉ CFD Package or the ENERGICO simulation package for gas turbine applications.

Product Literature

Title File size Last modified
CHEMKIN-PRO Overview 1 MB 04/08/2013
CHEMKIN-PRO Overview 日本語カタログ 426 KB 10/07/2015

Video

Reaction Workbench - Project Setup 

This demonstration covers how to set-up a mechanism reduction project in Reaction Workbench using an existing closed homogeneous batch reactor ignition delay calculation from CHEMKIN-PRO.