The functional equation truncation method for approximating slow invariant manifolds: a rapid method for computing intrinsic low-dimensional manifolds.

A slow manifold is a low-dimensional invariant manifold to which trajectories nearby are rapidly attracted on the way to the equilibrium point. The exact computation of the slow manifold simplifies the model without sacrificing accuracy on the slow time scales of the system. The Maas-Pope intrinsic low-dimensional manifold (ILDM) [Combust. Flame 88, 239 (1992)] is frequently used as an approximation to the slow manifold. This approximation is based on a linearized analysis of the differential equations and thus neglects curvature. We present here an efficient way to calculate an approximation equivalent to the ILDM. Our method, called functional equation truncation (FET), first develops a hierarchy of functional equations involving higher derivatives which can then be truncated at second-derivative terms to explicitly neglect the curvature. We prove that the ILDM and FET-approximated (FETA) manifolds are identical for the one-dimensional slow manifold of any planar system. In higher-dimensional spaces, the ILDM and FETA manifolds agree to numerical accuracy almost everywhere. Solution of the FET equations is, however, expected to generally be faster than the ILDM method.

[1]  Marc R. Roussel,et al.  Geometry of the steady-state approximation: Perturbation and accelerated convergence methods , 1990 .

[2]  H. Gutfreund Steps in the formation and decomposition of some enzyme-substrate complexes , 1955 .

[3]  Habib N. Najm,et al.  Higher order corrections in the approximation of low-dimensional manifolds and the construction of simplified problems with the CSP method , 2005 .

[4]  Dietrich Flockerzi,et al.  Reduction of chemical reaction networks using quasi-integrals. , 2005, The journal of physical chemistry. A.

[5]  Nathaniel Chafee,et al.  The bifurcation of one or more closed orbits from an equilibrium point of an autonomous differential system , 1968 .

[6]  Vladimir Gol'dshtein,et al.  On a modified version of ILDM approach: asymptotic analysis based on integral manifolds , 2006 .

[7]  H. Gutfreund The characterization of the catalytic site of trypsin , 1955 .

[8]  Simon J. Fraser,et al.  The steady state and equilibrium approximations: A geometrical picture , 1988 .

[9]  Zhuyin Ren,et al.  Species reconstruction using pre-image curves , 2005 .

[10]  Marc R. Roussel,et al.  Invariant manifold methods for metabolic model reduction. , 2001, Chaos.

[11]  Neil Fenichel Geometric singular perturbation theory for ordinary differential equations , 1979 .

[12]  Iliya V. Karlin,et al.  Method of invariant manifold for chemical kinetics , 2003 .

[13]  Ulrich Maas,et al.  Simplifying chemical kinetics: Intrinsic low-dimensional manifolds in composition space , 1992 .

[14]  A. N. Gorban,et al.  Constructive methods of invariant manifolds for kinetic problems , 2003 .

[15]  Svante Arrhenius,et al.  Discussion on “the radiation theory of chemical action” , 1922 .

[16]  Marc R. Roussel,et al.  On the geometry of transient relaxation , 1991 .

[17]  D Lebiedz,et al.  Computing minimal entropy production trajectories: an approach to model reduction in chemical kinetics. , 2004, The Journal of chemical physics.

[18]  U. Maas,et al.  A general algorithm for improving ILDMs , 2002 .

[19]  Michael J. Davis,et al.  Geometric investigation of low-dimensional manifolds in systems approaching equilibrium , 1999 .

[20]  K. Laidler,et al.  THEORY OF THE TRANSIENT PHASE IN KINETICS, WITH SPECIAL REFERENCE TO ENZYME SYSTEMS: II. THE CASE OF TWO ENZYME–SUBSTRATE COMPLEXES , 1956 .

[21]  Mauro Valorani,et al.  An efficient iterative algorithm for the approximation of the fast and slow dynamics of stiff systems , 2006, J. Comput. Phys..

[22]  Alison S. Tomlin,et al.  Systematic reduction of complex tropospheric chemical mechanisms, Part I: sensitivity and time-scale analyses , 2004 .

[23]  J Gorecki,et al.  Derivation of a quantitative minimal model from a detailed elementary-step mechanism supported by mathematical coupling analysis. , 2005, The Journal of chemical physics.

[24]  Stephen Wiggins,et al.  Identification of low order manifolds: Validating the algorithm of Maas and Pope. , 1999, Chaos.

[25]  Simon J. Fraser,et al.  Geometrical picture of reaction in enzyme kinetics , 1989 .

[26]  Vladimir Gol'dshtein,et al.  Comparative analysis of two asymptotic approaches based on integral manifolds , 2004 .

[27]  S. H. Lam,et al.  Using CSP to Understand Complex Chemical Kinetics , 1993 .

[28]  Hans G. Kaper,et al.  Fast and Slow Dynamics for the Computational Singular Perturbation Method , 2004, Multiscale Model. Simul..

[29]  J. Hale,et al.  Ordinary Differential Equations , 2019, Fundamentals of Numerical Mathematics for Physicists and Engineers.

[30]  G. Briggs,et al.  A Note on the Kinetics of Enzyme Action. , 1925, The Biochemical journal.

[31]  C F Curtiss,et al.  Integration of Stiff Equations. , 1952, Proceedings of the National Academy of Sciences of the United States of America.

[32]  Michael J. Davis,et al.  Geometrical Simplification of Complex Kinetic Systems , 2001 .

[33]  Hans G. Kaper,et al.  Asymptotic analysis of two reduction methods for systems of chemical reactions , 2002 .

[34]  C. W. Gear,et al.  Numerical initial value problem~ in ordinary differential eqttations , 1971 .

[35]  G. Côme Mechanistic modelling of homogeneous reactors: A numerical method , 1979 .