Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways

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Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways. / Mersin, Ismail Emre; Blurock, Edward; Soyhan, Hakan S.; Konnov, Alexander.

In: Fuel, Vol. 115, 2014, p. 132-144.

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Mersin, Ismail Emre ; Blurock, Edward ; Soyhan, Hakan S. ; Konnov, Alexander. / Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways. In: Fuel. 2014 ; Vol. 115. pp. 132-144.

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TY - JOUR

T1 - Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways

AU - Mersin, Ismail Emre

AU - Blurock, Edward

AU - Soyhan, Hakan S.

AU - Konnov, Alexander

PY - 2014

Y1 - 2014

N2 - In this paper, the automatically generated mechanism for hexadecane with both high and low temperature chemistry included is compared to a systematically generated mechanism by hand. In contrast to other systems for automatic generation, the REACTION system uses pathways to organize the application of reaction classes. A pathway is a sequence of reaction classes where only those species produced by the previous step of the pathway are used in the current step of the pathway. This "controlled" generation process not only mimics what is done by hand, but also helps to limit the size of the generated mechanisms. Both systematic reaction by reaction comparisons and numerical simulation (zero-dimensional constant volume) comparisons were done and the mechanisms were found to have minor differences. Both mechanisms used the same set of reaction classes to model the high and low temperature combustion chemistry of all n-alkanes up to hexadecane. In addition, a sensitivity analysis of all the reaction classes was performed. The generated mechanism has 2176 species and 7269 (reversible) reactions. (C) 2013 Elsevier Ltd. All rights reserved.

AB - In this paper, the automatically generated mechanism for hexadecane with both high and low temperature chemistry included is compared to a systematically generated mechanism by hand. In contrast to other systems for automatic generation, the REACTION system uses pathways to organize the application of reaction classes. A pathway is a sequence of reaction classes where only those species produced by the previous step of the pathway are used in the current step of the pathway. This "controlled" generation process not only mimics what is done by hand, but also helps to limit the size of the generated mechanisms. Both systematic reaction by reaction comparisons and numerical simulation (zero-dimensional constant volume) comparisons were done and the mechanisms were found to have minor differences. Both mechanisms used the same set of reaction classes to model the high and low temperature combustion chemistry of all n-alkanes up to hexadecane. In addition, a sensitivity analysis of all the reaction classes was performed. The generated mechanism has 2176 species and 7269 (reversible) reactions. (C) 2013 Elsevier Ltd. All rights reserved.

KW - Hexadecane

KW - Detailed mechanism

KW - Low temperature chemistry

U2 - 10.1016/j.fuel.2013.06.055

DO - 10.1016/j.fuel.2013.06.055

M3 - Article

VL - 115

SP - 132

EP - 144

JO - Fuel

T2 - Fuel

JF - Fuel

SN - 1873-7153

ER -