One of the properties differentiating one type of particle from another is the chemical composition of the particle. The chemical composition of the particles is determined by the chemical composition of the sole bulk species specified for the dispersed material. There can only be one bulk species specified. This determines the "chemical unit" of the particle and this "chemical unit" for the initially formed condensed "species" in the material. This "chemical unit" can be a single atom, a group of atoms, or a chemical compound. Ansys Chemkin identifies the "chemical unit" of the particle by the sole bulk species on the dispersed material. For example, Figure 6.3: Dispersed Graphite Material Declaration With Chemical Composition defines a particle type called "soot".
Figure 6.3: Dispersed Graphite Material Declaration With Chemical Composition
MATERIAL soot DISPERSED END BULK/GRAPHITE/ C(B) /1.8/ END THERMO C(B) 121286C 1 S 0300.00 5000.00 1000.00 1 0.14901664E+01 0.16621256E-02-0.06687204E-05 0.12908796E-09-0.09205334E-13 2 -0.07074018E+04-0.08717785E+02-0.06705661E+01 0.07181499E-01-0.05632921E-04 3 0.02142298E-07-0.04168562E-11-0.07339498E+03 0.02601595E+02 4 END REACTIONS … END
The BULK
declaration line indicates that the core of the
"soot" particles consists of units of bulk species C(B) and the bulk density
of the particle core is 1.8 [gm/cm3 ]. The
actual chemical composition of C(B), the core of the "soot" particle, is a
single carbon atom as it is defined in the Thermodynamic Data section that follows the
BULK
declaration.
Another example is given in Figure 6.4: Dispersed Silicon Dioxide Material Declaration With Chemical Composition , for a compound particle composed of silicon dioxide.
Figure 6.4: Dispersed Silicon Dioxide Material Declaration With Chemical Composition
MATERIAL silicon DISPERSED END BULK/OXIDE/ SIO2(B) /2.533/ END THERMO SIO2(B) 72391SI 1O 2 S 298.00 2000.00 1000.00 1 0.48925619E+01 0.41191629E-02-0.94570083E-07-0.80073115E-09 0.25433412E-12 2 -0.11005530E+06-0.23469570E+02 0.22325585E+01 0.12478522E-01-0.28715690E-05 3 -0.96847970E-08 0.62160411E-11-0.10962063E+06-0.10594849E+02 4 END REACTIONS … END