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Numerical solution methods for large, difficult kinetic master equations

Frankcombe, Terry; Smith, Sean C

Description

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....[Show more]

dc.contributor.authorFrankcombe, Terry
dc.contributor.authorSmith, Sean C
dc.date.accessioned2015-12-10T22:41:29Z
dc.identifier.issn1432-881X
dc.identifier.urihttp://hdl.handle.net/1885/57940
dc.description.abstractThe 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.
dc.publisherSpringer
dc.sourceTheoretical Chemistry Accounts
dc.subjectKeywords: Collisional energy transfer; Energy grained; Master equation; Multi-well; Numerical integration
dc.titleNumerical solution methods for large, difficult kinetic master equations
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume124
dc.date.issued2009
local.identifier.absfor010302 - Numerical Solution of Differential and Integral Equations
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationu4217927xPUB421
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationSmith, Sean C, University of Queensland
local.description.embargo2037-12-31
local.bibliographicCitation.issue5-6
local.bibliographicCitation.startpage303
local.bibliographicCitation.lastpage317
local.identifier.doi10.1007/s00214-009-0623-z
dc.date.updated2016-02-24T10:43:25Z
local.identifier.scopusID2-s2.0-77949873941
local.identifier.thomsonID000271539400001
CollectionsANU Research Publications

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