Minimal curvature trajectories: Riemannian geometry concepts for slow manifold computation in chemical kinetics

DOI10.1016/J.JCP.2010.05.008zbMATH Open1197.65070arXiv0910.3527OpenAlexW2086208131WikidataQ115350136 ScholiaQ115350136MaRDI QIDQ995266FDOQ995266

Authors: Dirk Lebiedz, Volkmar Reinhardt, Jochen Siehr 

Publication date: 13 September 2010

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: In dissipative ordinary differential equation systems different time scales cause anisotropic phase volume contraction along solution trajectories. Model reduction methods exploit this for simplifying chemical kinetics via a time scale separation into fast and slow modes. The aim is to approximate the system dynamics with a dimension-reduced model after eliminating the fast modes by enslaving them to the slow ones via computation of a slow attracting manifold. We present a novel method for computing approximations of such manifolds using trajectory-based optimization. We discuss Riemannian geometry concepts as a basis for suitable optimization criteria characterizing trajectories near slow attracting manifolds and thus provide insight into fundamental geometric properties of multiple time scale chemical kinetics. The optimization criteria correspond to a suitable mathematical formulation of "minimal relaxation" of chemical forces along reaction trajectories under given constraints. We present various geometrically motivated criteria and the results of their application to three test case reaction mechanisms serving as examples. We demonstrate that accurate numerical approximations of slow invariant manifolds can be obtained.

Full work available at URL: https://arxiv.org/abs/0910.3527

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zbMATH Keywords

numerical examplesnonlinear optimizationRiemannian geometrymodel reductioncurvaturemultiple shootingchemical kineticsslow invariant manifold

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10)

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Cited In (12)

• Entropy-related extremum principles for model reduction of dissipative dynamical systems
• On the application of trajectory-based optimization for nonlinear kinetic model reduction.
• The fourth law of thermodynamics: steepest entropy ascent
• Approximation of slow and fast dynamics in multiscale dynamical systems by the linearized relaxation redistribution method
• On the Hermitian structures of the solution to a pair of matrix equations
• A variational principle for computing slow invariant manifolds in dissipative dynamical systems
• On differential geometric formulations of slow invariant manifold computation: geodesic stretching and flow curvature
• Variational problems for combustion theory equations
• On unifying concepts for trajectory-based slow invariant attracting manifold computation in kinetic multiscale models
• Towards Differential Geometric Characterization of Slow Invariant Manifolds in Extended Phase Space: Sectional Curvature and Flow Invariance
• Flow curvature manifold and energy of generalized Liénard systems
• The geometry of reaction trajectories and attracting manifolds in composition space

Uses Software

• DAESOL-II

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