Computational singular perturbation with non-parametric tabulation of slow manifolds for time integration of stiff chemical kinetics

Debusschere, BJ; Marzouk, YM; Najm, HN; Rhoads, B; Goussis, DA; Valorani, M

dc.contributor.author	Debusschere, BJ	en
dc.contributor.author	Marzouk, YM	en
dc.contributor.author	Najm, HN	en
dc.contributor.author	Rhoads, B	en
dc.contributor.author	Goussis, DA	en
dc.contributor.author	Valorani, M	en
dc.date.accessioned	2014-03-01T02:08:33Z
dc.date.available	2014-03-01T02:08:33Z
dc.date.issued	2012	en
dc.identifier.issn	13647830	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/29662
dc.subject	chemical kinetics	en
dc.subject	computational singular perturbation	en
dc.subject	kd-trees	en
dc.subject	nearest neighbors	en
dc.subject	non-parametric regression	en
dc.subject	slow manifold	en
dc.subject.other	computational singular perturbation	en
dc.subject.other	K-d tree	en
dc.subject.other	Nearest neighbors	en
dc.subject.other	Non-parametric regression	en
dc.subject.other	Slow manifolds	en
dc.subject.other	Integration	en
dc.subject.other	Numerical methods	en
dc.subject.other	Reaction kinetics	en
dc.subject.other	Vector spaces	en
dc.subject.other	Kinetics	en
dc.title	Computational singular perturbation with non-parametric tabulation of slow manifolds for time integration of stiff chemical kinetics	en
heal.type	journalArticle	en
heal.identifier.primary	10.1080/13647830.2011.596575	en
heal.identifier.secondary	http://dx.doi.org/10.1080/13647830.2011.596575	en
heal.publicationDate	2012	en
heal.abstract	This paper presents a novel tabulation strategy for the adaptive numerical integration of chemical kinetics using the computational singular perturbation (CSP) method. The strategy stores and reuses CSP quantities required to filter out fast dissipative processes, resulting in a non-stiff chemical source term. In particular, non-parametric regression on low-dimensional slow invariant manifolds (SIMs) in the chemical state space is used to approximate the CSP vectors spanning the fast chemical subspace and the associated fast chemical time-scales. The relevant manifold and its dimension varies depending on the local number of exhausted modes at every location in the chemical state space. Multiple manifolds are therefore tabulated, corresponding to different numbers of exhausted modes (dimensions) and associated radical species. Non-parametric representations are inherently adaptive, and rely on efficient approximate-nearest-neighbor queries. As the CSP information is only a function of the non-radical species in the system and has relatively small gradients in the chemical state space, tabulation occurs in a lower-dimensional state space and at a relatively coarse level, thereby improving scalability to larger chemical mechanisms. The approach is demonstrated on the simulation of homogeneous constant pressure H2-air and CH4-air ignition, over a range of initial conditions. For CH4-air, results are shown that outperform direct implicit integration of the stiff chemical kinetics while maintaining good accuracy. © 2012 Copyright Taylor and Francis Group, LLC.	en
heal.journalName	Combustion Theory and Modelling	en
dc.identifier.doi	10.1080/13647830.2011.596575	en
dc.identifier.volume	16	en
dc.identifier.issue	1	en
dc.identifier.spage	173	en
dc.identifier.epage	198	en