TY - JOUR
T1 - Numerical solution methods for large, difficult kinetic master equations
AU - Frankcombe, Terry J.
AU - Smith, Sean C.
PY - 2009/11
Y1 - 2009/11
N2 - 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.
AB - 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.
KW - Collisional energy transfer
KW - Energy grained
KW - Master equation
KW - Multi-well
KW - Numerical integration
UR - http://www.scopus.com/inward/record.url?scp=77949873941&partnerID=8YFLogxK
U2 - 10.1007/s00214-009-0623-z
DO - 10.1007/s00214-009-0623-z
M3 - Article
SN - 1432-881X
VL - 124
SP - 303
EP - 317
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 5-6
ER -