Problems of mathematical modelling of nonequilibrium chemical processes

Citation
Bv. Pavlov et Oe. Rodionova, Problems of mathematical modelling of nonequilibrium chemical processes, CHEM PHYS R, 17(10), 1998, pp. 1829-1847
Citations number
7
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS REPORTS
ISSN journal
10741550 → ACNP
Volume
17
Issue
10
Year of publication
1998
Pages
1829 - 1847
Database
ISI
SICI code
1074-1550(1998)17:10<1829:POMMON>2.0.ZU;2-E
Abstract
The difficulties encountered in numerical solution of the integro-different ial equations governing the kinetics of nonequilibrium chemical processes a re analyzed. The principles underlying the "averaging" method developed by the authors of this publication, which essentially consists in approximatio n of an integro-differential equation by a set of ordinary differential equ ations retaining the fundamental "kinetic" properties of the original equat ion, are set forth. Rules are formulated, according to which a given chemic al mechanism is first translated into the set of nonequilibrium integro-dif ferential equations and then into an approximate set of ordinary differenti al equations.