4.1.1. Gasoline and Diesel Surrogate Mechanisms

The detailed reaction mechanisms for gasoline and Diesel surrogates have been included with Reaction Workbench. They are accessible from the System Data folder and the chemistry sets are named gasoline_14comp.cks and diesel_14comp.cks. Each of the mechanisms contain 14 different fuel components that are suitable for formulating surrogates for gasoline and Diesel surrogates. These detailed reaction mechanisms have been extracted from a proprietary mechanism database. The mechanisms include canonical SMILES for all species and properties for fuel components that can be used with Mechanism Reduction and Mechanism Utilities as well as with the Surrogate Blend Optimizer in Reaction Workbench.

Both mechanisms have been encrypted to preserve their proprietary features. However, details about the species thermodynamics, transport, and reaction data can be viewed using the Ansys Chemkin mechanism viewer and can be used with any Chemkin model.

Table 4.1: Components included in the Gasoline and Diesel surrogate mechanisms included with Reaction Workbench and their applicability ranges

Components

Gasoline

Diesel

1-Pentene

X

 

2-Pentene

X

 

1-Hexene

X

X

2-Hexene

X

X

3-Hexene

X

X

Methylcyclohexane

X

X

Toluene

X

X

o-Xylene

X

X

m-Xylene

X

X

p-Xylene

X

X

n-Propylbenzene

X

X

Naphthalene

 

X

1-Methyl naphthalene

 

X

iso-Octane

X

 

Heptamethylnonane

 

X

n-Heptane

X

X

n-Hexadecane

 

X

Ethanol

X

 

Temperature

600 - 2000 K

Pressure

1 - 45 atm

Equivalence ratio

0.3 - 1.6