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Gateway analysis for complex reaction mechanisms : Kinetic Informative Detachable (KID) sub-mechanisms

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Abstract
In solving the kinetic model reduction problem for CSTR studies, a new procedure of decomposing the full mechanism was developed. In this procedure, the full mechanism was decomposed in two sub-mechanisms, Kinetic Informative Detachable (KID) mechanism and Feeding Mechanism (FEM) linked by a special bridging reaction via a single gateway substance which belongs to FEM. Requirements for such decomposition were formulated. This procedure allows to produce relationships which depend only on the kinetic coefficients of the KID mechanism and the gateway substance reaction. In a typical case, say for the mechanism View the MathML source, the reciprocal space time value τ at the intersection of the B and C kinetic dependences is characterized by a simple relation View the MathML source. In general, this or similar dependences can be used for extracting the kinetic coefficients. Mathematically, the procedure is grounded on a generalized eigenvalue problem. Decomposition of a given mechanism into sub-mechanisms can be done in multiple ways with different corresponding gateways, and, consequently, different kinetic coefficients can be extracted. Theoretical concepts are illustrated by many examples of mechanisms.

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Chicago
Branco Pinto, Daniel, Gregory Yablonsky, Guy Marin, and Denis Constales. 2018. “Gateway Analysis for Complex Reaction Mechanisms : Kinetic Informative Detachable (KID) Sub-mechanisms.” Chemical Engineering Science 178: 183–193.
APA
Branco Pinto, D., Yablonsky, G., Marin, G., & Constales, D. (2018). Gateway analysis for complex reaction mechanisms : Kinetic Informative Detachable (KID) sub-mechanisms. CHEMICAL ENGINEERING SCIENCE, 178, 183–193.
Vancouver
1.
Branco Pinto D, Yablonsky G, Marin G, Constales D. Gateway analysis for complex reaction mechanisms : Kinetic Informative Detachable (KID) sub-mechanisms. CHEMICAL ENGINEERING SCIENCE. 2018;178:183–93.
MLA
Branco Pinto, Daniel, Gregory Yablonsky, Guy Marin, et al. “Gateway Analysis for Complex Reaction Mechanisms : Kinetic Informative Detachable (KID) Sub-mechanisms.” CHEMICAL ENGINEERING SCIENCE 178 (2018): 183–193. Print.
@article{8543468,
  abstract     = {In solving the kinetic model reduction problem for CSTR studies, a new procedure of decomposing the full mechanism was developed. In this procedure, the full mechanism was decomposed in two sub-mechanisms, Kinetic Informative Detachable (KID) mechanism and Feeding Mechanism (FEM) linked by a special bridging reaction via a single gateway substance which belongs to FEM. Requirements for such decomposition were formulated. This procedure allows to produce relationships which depend only on the kinetic coefficients of the KID mechanism and the gateway substance reaction. In a typical case, say for the mechanism View the MathML source, the reciprocal space time value \ensuremath{\tau} at the intersection of the B and C kinetic dependences is characterized by a simple relation View the MathML source. In general, this or similar dependences can be used for extracting the kinetic coefficients.

Mathematically, the procedure is grounded on a generalized eigenvalue problem.

Decomposition of a given mechanism into sub-mechanisms can be done in multiple ways with different corresponding gateways, and, consequently, different kinetic coefficients can be extracted. Theoretical concepts are illustrated by many examples of mechanisms.},
  author       = {Branco Pinto, Daniel and Yablonsky, Gregory and Marin, Guy and Constales, Denis},
  issn         = {0009-2509},
  journal      = {CHEMICAL ENGINEERING SCIENCE},
  language     = {eng},
  pages        = {183--193},
  title        = {Gateway analysis for complex reaction mechanisms : Kinetic Informative Detachable (KID) sub-mechanisms},
  url          = {http://dx.doi.org/10.1016/j.ces.2017.12.018},
  volume       = {178},
  year         = {2018},
}

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