Free energy simulations, types Monte Carlo

Using configurational-bias Monte Carlo simulations we quantify how molecular sieves shape selectively modify the free energy of formation of adsorbed hydrocarbons. This allows for a basic thermodynamic analysis to explain the differences in alkane hydroconversion between MFI- and MEL-type molecular sieves, and regularities in the alkane yields of TON-type molecular sieves. 

In Section 1.3 we continue the discussion of Monte Carlo simulations of polymer blends and polymer solutions, but with the emphasis on interfaces that result in the context of phase separation interfaces between coexisting phases in the bulk (liquid-liquid interfaces in a blend, liquid-vapor-type interfaces in a solution) and at solid external walls. It will be shown how all the surface free energies entering Young s formula for the contact angle of droplets can be determined, and how one can estimate the location of wetting transitions. Coarse-grained models are the focus of this section. 

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