Rate constants and thermodynamics Sample Clauses

Rate constants and thermodynamics. In this section we describe the theory behind and the practical use of the script RMC_rate, which uses the data extracted as outlined above, to calculate the rate constants and thermodynamics of the processes that have been studied. So far only processes at solid surfaces can be treated (see Section 2.3.1). A number of output files are created including rate and thermodynamics data. In particular, the rate constants are fitted to Arrhenius-type expressions giving an analytic expression for their temperature dependence. These are written to CHEMKIN-II and SURFACE CHEMKIN input files, which can be directly used with various kinetics modeling codes, such as for instance SURFACE CHEMKIN, Cantera or DETCHEM. Note that so far only the kinetics parameters are fitted to a functional form. Thermodynamic parameters are not fitted to the calculated thermodynamics and written in CHEMKIN format. This might be a future addition to RMC_rate. The calculations of thermodynamics and rate constants are nearly completely automatic with only limited interaction needed with the user.
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