Modeling
A correct reaction mechanism is an important part of accurate predictive modeling. For many combustion and plasma systems, detailed mechanisms are not available or require development.
Even when information is available, identifying and assembling the relevant data from a variety of sources, reconciling discrepant values and extrapolating to different conditions can be a difficult process without expert help. Rate constants or thermochemical data are often not available in the literature, so computational chemistry techniques or group-additivity methods must be used to obtain the required parameters.
At the different stages of a reaction mechanism's elaboration, appropriate methods must be used.
Read more about this topic: Reaction Mechanism
Famous quotes containing the word modeling:
“The computer takes up where psychoanalysis left off. It takes the ideas of a decentered self and makes it more concrete by modeling mind as a multiprocessing machine.”
—Sherry Turkle (b. 1948)