Nanoscale Study of Water Adsorption in Nanostructured Adsorbents, Dipole Moment Effects

Nanostructured materials can play a prominent role in separation of water from hydrocarbon streams in petroleum industries. A grand canonical Monte Carlo simulation has been carried out to investigate the effect of dipole moment on adsorption of water in zeolites at nanaoscale. The water-water interactions were described using the famous TIP4P and SPC water models. A TrAz form of PN potential functions was used to calculate the water-zeolite interactions. The Ewald summation was applied in the case of coulombic interactions. The framework structures were considered periodic and rigid. Dipole moment of water model was optimized, reaching a good agreement with experiments.

کلیدواژه ها:

GCMC ، Adsorption ، Nanostructured Adsorbents