News & Events
Kintech Lab Ltd. held a webinar on July 22, 2014
"Reduction of detailed kinetic mechanism: Introduction into Mechanism Reduction Module for Chemical Workbench and best-practice recommendations"
See the webinar recording here.
SUMMARY:
Predictive simulations of process involving chemical transformations frequently require studying chemical kinetics. Examples of such complex processes are low-emission burners for gas turbines, efficient in-cylinder combustion for internal combustion engines, pollutants formation and evolution in atmosphere, CVD /PCVD/ALD/etсhing processes for micro-electronics, heterogeneous catalysis. Nowadays detailed kinetic models involve thousands of independent variables - chemical species, which makes simulations at device level extremely computationally costly, and even impossible.
The removal of redundant chemical species and reactions with controlled decrease of accuracy is called mechanism reduction. In the reduced kinetic mechanism only key chemical species and reactions that are absolutely necessary for correct description the process at certain conditions are retained, and that simplifies the model.
The webinar will be devoted to best-practice recommendations for fast and efficient kinetic mechanism reduction using Mechanism Reduction Module add-on for Chemical Workbench® software package.
DURING THE WEBINAR THE FOLLOWING QUESTIONS WERE CONSIDERED:
- Steps to setup the mechanism reduction task
- Review of the available methods for kinetic mechanism reduction
- How to evaluate the degree of reduction and accuracy of the reduced mechanism
- Best-practice recommendations for getting reduced mechanism of optimum size
