MComp/MEval:
The Morphecule Reaction Mechanism Compiler/Solver

Development and Testing of a New Photochemical Reaction Mechanism

One of the most vital areas of atmospheric chemistry research has been to develop Air Quality Simulation Models (AQSMs) to assess the effects of changes in VOC and NOx emissions on photochemical oxidant formation. Over the past decade, a large body of kinetic and mechanistic data on the gas-phase chemistry of some VOC species has been collected. However, much of this information cannot be included in present chemical reaction mechanisms used in AQSMs due to computational constraints.

This website details a new approach, developed by Dr. Harvey Jeffries and Dr. Marc Kessler at the University of North Carolina's Department of Environmental Sciences & Engineering and Dr. Michael Gery at Atmospheric Research and Associates, Inc. and funded by US-EPA, for representing chemical information in AQSMs that draws upon advances in computer science and numerical solvers. The basic idea behind this new approach is to create data structures and a computer language for implementing chemical reaction mechanisms that readily allow auxiliary storage to be exploited as additional state memory for the model.

At this website, you will find a brief introduction to the project, including a description of the morphecules and their associated allomorphic species properties, and the algorithms developed for combining the allomorphic species and morphecules in the model, and updating and representing their changes over time.

Details are also included on the "mechanism compiler", software that has been developed to accept a particular instance of an allomorphic chemical reaction mechanism and produce a particular instance of the computer subroutines needed to implement the solution. This software uses newly emerging techniques in software design and construction and the software is intended to be essentially computer platform independent.

The following are available for downloading via ftp:

These are available for downloading and use, with the accompanying copyright restrictions. Instructions for downloading.

We hope you find this research useful. Please contact us with any questions or feedback.

Last updated on 10/1/98. To contact us, send mail to Webmaster.