Division of Organic Chemistry
Solving Chemical Physics Problems with a Shareware Calculator.
James C. Ullrey
4636 Elmwood Road
El Sobrante, CA 94803
Inresco and California State University Hayward
SOLVING CHEMICAL PHYSICS PROBLEMS WITH A SHAREWARE CALCULATOR. James C. Ullrey, Inresco, 4636 Elmwood Road, El Sobrante, CA 94803. The programmable HP-15C emulator (1) has a SOLVE function. Clicking on the solve function button invokes Bremmerman's optimizer. This code, originally written in Fortran, was converted to C and incorporated into the calculator. To test its performance a code resource was created incorporating the analytical equation for complex autocatalysis. This analytical equation was derived from differential equations describing the behavior of the components in a kinetic experiment on the dehydration of alcohols in HMPT. The kinetic experiment determined that the mechanism for the dehydration reaction of alcohols in HMPT was complex autocatalysis (2,3). The data set of values of P and t were used from the original experiment. The output from the optimization was written to a data file formatted so that it was available to another shareware program 'Rotate PPC' which was used to display the results. The results were of the form of the trial values of the constants k1 and k2 and the value calculated in the analytical equation mentioned above for that trial value set. Many points were plotted from the experimental run and a surface was plotted which is viewable from any viewpoint, selected by clicking and dragging with the mouse. Use with other systems of equations would require building the appropriate code resource.
(2) James C. Ullrey, Master's Thesis, California State University Hayward, 1987.
(3) This reaction mechanism has been animated and is available at: http://inresco.org/lifeworkf/lifework.html