A new general algorithmic method in reaction syntheses using linear algebra |
| |
Authors: | István Szalkai |
| |
Affiliation: | (1) Department of Mathematics, University of Veszprém, P.O. Box 158, Veszprém, Hungary, H-8201 |
| |
Abstract: | We discuss here a new general linear algebraic method (both model and algorithm) for describing and generating (among others) minimal reactions and also minimal mechanisms in stoichiometry, or dimensionless groups in physics as well. (Further applications in process network syntheses will be discussed in .) With some minor modifications of the input this method can be extended for several related questions: for generating direct and overall reactions, direct (steady state) mechanisms, for finding the possible resulting (overall) reactions among all possible mechanisms, etc.Computational results in section 4 show the speed of our algorithm.We give also mathematical background and results in sections 3, 5 and 6. However, we do not restrict ourselves to mathematics only, we also talk on the language of chemistry, too.The theoretical results in sections 3.2, 3.3, 5 and the computational examples in section 4 are completely new, further theoretical results will appear in and in . |
| |
Keywords: | linear algebraic method minimal reaction direct mechanism simplexes |
本文献已被 SpringerLink 等数据库收录! |
|