A novel algorithm for the numerical integration of systems of ordinary differential equations arising in chemical problems 化学问题中常微分方程组数值积分的一种新算法.pdfVIP

Journal of Mathematical Chemistry Vol. 33, No. 1, January 2003 (© 2003) A novel algorithm for the numerical integration of systems of ordinary differential equations arising in chemical problems F. Aluffi-Pentini a , V. De Fonzo b and V. Parisi c,∗ a Dipartimento di Metodi e Modelli Matematici, Università di Roma “La Sapienza”, Via A. Scarpa 16, I-00161 Roma, Italy b EuroBioPark c/o Parco Scientifico, Università di Roma “Tor Vergata”, Via della Ricerca Scientifica 1, I-00133 Roma, Italy c Sezione INFM, Dipartimento di Fisica, Università di Roma “Tor Vergata”, Via della Ricerca Scientifica 1, I-00133 Roma, Italy E-mail: Valerio.Parisi@roma2.infn.it Received 17 December 2001; revised 12 November 2002 Simulation of large networks of chemical reactions via the numerical integration of large systems of ordinary differential equations is of growing importance in real-world problems. We propose an attractive novel numerical integration method, that is largely independent from ill-conditioning and is suitable for any nonlinear problem; moreover, the method, being exact for linear problems, is especially precise for quasi-linear problems, the most frequent kind in the real world. The method is based on a new approach to the computation of a matrix exponential, includes an automatic correction of rounding errors, is not too expensive compu- tationally, and lends itself to a short and robust software implementation that can be easily in- serted in large simulation packages. A preliminary numerical verification has been performed, with encouraging results, on two sample problems. The full source listing