Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 23: Interfaces and Thin Films I (joint session CPP, DS)
CPP 23.6: Talk
Tuesday, March 17, 2015, 11:30–11:45, C 243
Condensation of methane in metal organic frameworks (MOFs): Novel phase transitions — •Nicolas Höft and Jürgen Horbach — Institut für Theoretische Physik II: Soft Matter, Heinrich-Heine-Universität Düsseldorf, Germany
Metal-Organic frameworks (MOFs) are nanoporous crystalline materials where where metal oxide complexes are to connected to each other by organic linkers. Due to the large inner surface, MOFs are well-suited for applications associated with gas adsorption. Experimentally, adsorption isotherms have been studied for molecules such as CH4, CO2, H2O, etc., indicating the possibility of a phase-transition in various MOF structures. However, the nature of these transitions is not well understood, in particular with respect to the interplay between layering on the inner surface and gas-liquid coexistence in the porous structure.
We use grand canonical Monte Carlo simulations in conjunction with successive umbrella sampling to study the condensation of CH4 in the MOF systems IRMOF-1, IRMOF-8, and IRMOF-16. We find a very rich phase behaviour in these systems and analyse in detail the occurring coexisting phases as well as the critical behaviour.