Chemical sensitivity analysis theory with applications to molecular dynamics and kinetics

doi:10.1016/0097-8485(81)80104-0

Computers & Chemistry

Volume 5, Issue 4, 1981, Pages 167-180

https://doi.org/10.1016/0097-8485(81)80104-0 Get rights and content

Abstract

This paper presents an overview of sensitivity analysis theory for application to chemical problems. The generality of the concept is emphasized with illustrative examples from molecular collision dynamics and chemical kinetics. The article aims to bring sensitivity concepts to the attenton of the chemical community, and in this regard, the paper does not cover extensive algorithmic details which are available in the cited literature. It is shown that sensitivity methods have wide application in fundamental as well as practical problems in numerical modelling and the theory can quantitatively address a host of physical and chemical questions heretofore difficult to treat.

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As we know, sensitivity analysis has been applied in many fields to locate the most important inputs and to simplify problems [28–31]. The simplification of chemical kinetics mechanism is a commonly seen example [32,33]. Just like the applications in other fields, the sensitivity analysis is also a good method to help solve the flow distribution problem.
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Despite being local methods, simply providing the gradient of the model solution around a nominal set of parameters, such analyses are a powerful and systematic way to quantitatively examine the relationship between an observable of interest, predicted by the model, and the various parameters that define the model. Much of the conceptual background related to sensitivity analyses and their application to dynamic systems can be found in the chemical-kinetic literature (e.g. [13,14]); however, it is noted that sensitivity analyses are used widely in other engineering and scientific fields (e.g. [15]). Rather than reviewing this well-established background (the reader is also referred to [16,17]), focus is placed here on the implementation of sensitivity analyses to pyrolysis modeling as well as on the interpretation of results derived from these analyses.
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^☆: Research supported by the Department of Energy, the Office Of Naval Research and the Air Force Office of Scientific Research.

^☆☆: This paper is based on a presentation given at the Conference on Computers in Chemistry, Florida State University, 1981.

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Chemical sensitivity analysis theory with applications to molecular dynamics and kinetics☆,☆☆

Abstract

Chemical Propulsion Information Agency

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.

J. Chem. Phys.