Estimation Yield Calculations

Yield Calculations
The Yield Calculations Node is used to define the yield or selectivity of one or more components (generally products) with respect to one or more components (generally reactants). PseudoCompounds are eligible only if they are specified as conserved in the Pseudo-Compounds node. Yield is defined as the ratio of the amount of a compound obtained to the quantity of basis compound/s added in the reactor. Expressed as a percentage: *Y_(i/j) = 100 [O_Tot(i) - I_Tot(i)] / I_{Tot (j)}** where I_Tot(i) is the amount of the compound i entered in the reactor (Initial Charge plus the Inflows); O_Tot(i) is the amount of the compound i created (The amount that is left in the reactor plus the amount that left the reactor in the Outflows). Selectivity is defined as the ratio of the amount of a compound obtained to the quantity of basis compound/s consumed in the reactor: S_(i/j) = 100 * [O_Tot(i) - I_Tot(i)] / [ I_{Tot (j)} - O_{Tot (j)}] When there is more than one basis compound selected for calculating the Yield or Selectivity, the I_Tot(j) is replaced with the sum of I_Tot(.) over all the basis compounds. Same is done for O_Tot(j). Conversion for one or more components (generally reactants) can also be selected in this node to be reported. The conversion is calculated as the ratio of the amount consumed of a given compound and the quantity of the same compound loaded in the reactor: *C_(i) = 100 (I_Tot(i) - O_Tot(i)) / I_{Tot (i)} The Yields, Selectivities and/or Conversions defined do not affect the parameter estimation solution, as they will only be reported at the solution in the Results → Yield Conversion node. There are some caveats when dealing with equilibrated reactions and/or recycle reactor. Calculation methods for these special cases are explained in more detail in this Example. Tabbed Views Actions Tabbed Views Conversion Yield Selectivity Conversion In this Tab, you may select the compounds and conserved pseudocompounds whose conversion will be calculated. Top of Topic Yield In this tab, you may select the compounds for which the yield is to be calculated. To define the Yield for compound i with respect to basis compound j, mark the checkbox located on the row for compound i and on the column for compound j. Top of Topic Selectivity** In this tab, you may select the compounds for which the selectivity is to be calculated. Definition of Selectivities is similar to the description above for Yields. Top of Topic Actions Quick Run Open Solver Top of Topic See Also: Project Explorer Pseudo-Compounds Method for PseudoCompounds Yield Conversion Example: Yield Conversion and Selectivity Calculation

The Yield Calculations Node is used to define the yield or selectivity of one or more components (generally products) with respect to one or more components (generally reactants). PseudoCompounds are eligible only if they are specified as conserved in the Pseudo-Compounds node.

Yield is defined as the ratio of the amount of a compound obtained to the quantity of basis compound/s added in the reactor. Expressed as a percentage:

Y_(i/j) = 100 * [O_Tot(i) - I_Tot(i)] / I_{Tot (j)}

where I_Tot(i) is the amount of the compound i entered in the reactor (Initial Charge plus the Inflows); O_Tot(i) is the amount of the compound i created (The amount that is left in the reactor plus the amount that left the reactor in the Outflows).

Selectivity is defined as the ratio of the amount of a compound obtained to the quantity of basis compound/s consumed in the reactor:

S_(i/j) = 100 * [O_Tot(i) - I_Tot(i)] / [ I_{Tot (j)} - O_{Tot (j)}]

When there is more than one basis compound selected for calculating the Yield or Selectivity, the I_Tot(j) is replaced with the sum of I_Tot(.) over all the basis compounds. Same is done for O_Tot(j).

Conversion for one or more components (generally reactants) can also be selected in this node to be reported. The conversion is calculated as the ratio of the amount consumed of a given compound and the quantity of the same compound loaded in the reactor:

C_(i) = 100 * (I_Tot(i) - O_Tot(i)) / I_{Tot (i)}

The Yields, Selectivities and/or Conversions defined do not affect the parameter estimation solution, as they will only be reported at the solution in the Results → Yield Conversion node.

There are some caveats when dealing with equilibrated reactions and/or recycle reactor. Calculation methods for these special cases are explained in more detail in this Example.