Numerical solution methods for large, difficult kinetic master equations

Terry J. Frankcombe, Sean C. Smith

    Research output: Contribution to journalArticlepeer-review

    15 Citations (Scopus)

    Abstract

    The kinetics of gas-phase reactions, including pressure-dependent weak collision and non-equilibrium effects, can be modelled using a master equation. In this paper, we address the practical computational problem of finding solutions to such kinetic master equations. The mathematical structure of the master equation can be utilised to develop a number of specialised numerical techniques that are capable of solving the master equation in the presence of difficult numerics and for large problems. The former is important for modelling low temperature and pressure systems, and the latter is important for modelling the large networks of isomerising species common in combustion chemistry applications. We focus on numerical methods that exhibit particular practical use because of their robust nature or scalability to many isomers, or both. Recent developments in linear-scaling methods are highlighted.

    Original languageEnglish
    Pages (from-to)303-317
    Number of pages15
    JournalTheoretical Chemistry Accounts
    Volume124
    Issue number5-6
    DOIs
    Publication statusPublished - Nov 2009

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