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- descriptor - variable used to describe reaction kinetics at a high level. Most commonly these are the binding energies of atomic constituents in the adsorbates (e.g. carbon/nitrogen/oxygen adsorption energies) or other intermediates. However, in the general sense other variables such as electronic structure parameters (e.g. d-band center) or thermodynamic parameters (e.g. temperature/pressure) could also be descriptors.
- descriptor space ( D ) - the space spanned by the descriptors.
- parameter space ( ? ) - the space spanned by the full reaction parameters for the reaction model. Usually Rℛ2n where n is the number of elementary steps (one reaction energy and one reaction barrier per elementary step).
- reaction rates ( r? ) - an n-vector of rates corresponding to each of the n elementary reactions.
- descriptor map - a map of some variable (rates,coverages,etc.) as a function of descriptor space.
- reaction model - a set of elementary steps and conditions which define the physics of the kinetic system, along with the mathematical methods and assumptions used to move from "descriptor space" to reaction rates.
- model definition - a file used to define the reaction model
- input file - a file used to store other data which is likely common to many reaction models (e.g. energetics data)
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