(46a) Automating Chemical Kinetics Development and Analysis with the Virtual Kinetics Laboratory

The Virtual Kinetics Laboratory (VKL) is a software environment that automates the development and analysis of reaction kinetic models for the purpose of materials discovery. VKL automates the process of transforming reaction mechanisms into systems of differential and algebraic equations, solving them efficiently, estimating the model parameters based on experimental data, discriminating competing models and statistically analyzing the results.  Researchers may postulate ad-hoc chemical reaction mechanisms, or interface to Reaction Mechanism Generators (RMG) in order to evaluate competing multiple reaction pathways.  In addition, users can choose from a variety of pre-defined reactor configurations (batch, PFR, CSTR or their combinations), or use program facilities to manually specify other more specialized configurations.  Advantages over traditional kinetic analysis packages include: (1) an integrated set of tools for automating model building, (2) ability to automatically sift through and evaluate multiple candidate mechanisms, (3) customized automated data analysis of high-throughput systems such as micro-reactors, and (4) ease of deployment via a user-oriented easy-to-use, web-based interface implemented in webMathematica.