Formulating an objective function involves several steps:
1. Define the Goal: Determine whether the objective is to maximize or minimize a particular metric, such as reaction rate or selectivity. 2. Identify Variables: Select the key variables that influence the catalytic performance, such as temperature, pressure, catalyst composition, and reactant concentration. 3. Develop the Mathematical Model: Construct a mathematical expression that relates the chosen metrics to the identified variables. This could involve empirical models, kinetic models, or more complex computational models like Density Functional Theory (DFT). 4. Validate the Model: Use experimental data to validate the accuracy of the mathematical model. This step may involve iterative refining of the model to ensure it accurately captures the catalytic behavior.
