Langmuir—Hinshelwood—Hougen—Watson LHHW formulations

Microkinetic modeling is a framework for assembling the microscopic information provided by atomistic simulations and electronic structure calculations to obtain macroscopic predictions of physical and chemical phenomena in systems involving chemical transformations. In such an approach the particular catalytic reaction mechanism is expressed in terms of its most elementary steps. In contrast to the Langmuir-Hinshelwood-Hougen-Watson (LHHW) formulations, no rate-determining mechanistic step (RDS) is assumed. 

The thermodynamic transition-state theory (TTST) is utilized for the elementary steps within the Langmuir-Hinshelwood-Hougen-Watson (LHHW) framework to develop rate expressions for liquid-phase catalytic reactions in terms of activities for the family of tertiary alkyl ethyl ethers. The TTST formulation also provides a rationale for the extrathermodynamic correlations (ETC) observed. 

---

See also in sourсe #XX -- [ ]

---