From First Principles to End UserA MSC Refinery Model Demonstration
Jason Perry, Matt J. Carlson, William A. Goddard III
High level quantum mechanical studies were used to perform a systematic study of the interconversion of various hydrocarbon chains within a reactor. Chain lengths of up to seven carbons in length have been studied. The results were used to derive a program capable of predicting the concentration of the various species in the reaction chamber as they change over time. The nature of the reaction can be changed by varying the initial conditions. To make the information as widely available as possible, a front end program was developed with the graphical programming language Tcl/Tk. This allows technicians and scientists to interactively change starting conditions and receive instant feedback in order to obtain an optimal set of initial conditions for a desired reaction. The demonstration will involve a discussion of the research as well as a discussion of the use of Tcl/Tk and other similar languages to rapidly develop Graphical User Interfaces for custom programs.
Chevron - CRTC, Caltech - MSC, First Principles Research