Phases in a simulation

Simulations consists of 3 phases initialization, equilibration and production. At the initialization, a configuration is generated or read from a file. The system is then equilibrated by propagation in time. When the system has equilibrated, the production phase starts. Data are stored on disk when the production phase starts and then after each major time step. 

The major time step is an abstraction. The program internally builds up the major time steps through a series of minor time steps. 

It is a complication that in KMC the minor time steps are of varying length. As we want the output from the simulation program stored at constant time intervals, special care is required. 

For mechanisms, there are two important aspects, stoichiometric and thermodynamic consistency. However, we must make the description of the kinetic model more concrete before we can implement the approximation schemes and arrive at a soluble model. 

The input into a micro-kinetic model may be measured or calculated. 

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Desorbent The recycled mobile phase in a simulated mobile bed. 

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