Numerical integration of the coupled rate differentials via a discretized Adomian decomposition

COMP 251

Jarod M Younker, jmy172@psu.edu and Michael T Green. Department of Chemistry, The Pennsylvania State University, 104 Chemistry Building, University Park, PA 16802
Adomian polynomials are used to approximate the integrated chemical rate equations. The solution to the coupled integro-differential equations and numerical methods developed by the authors outperform high-order Runge-Kutta routines in the arenas of computational time and discretization error. The speedup is highly significant to kinetic inversion problems where hundreds of numerical integrands are needed. An order of magnitude decrease in computational time is observed. The inclusion of up to fourth-term polynomials in the solution gives a truncation error of order O(h8 ). This extremely low-order error yields solutions that are step-size independent. The problem of rapid polynomial divergence is addressed through discretizing the time axis.
 

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009