Regensburg 2016 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 44: Critical Phenomena and Phase Transitions
DY 44.5: Vortrag
Mittwoch, 9. März 2016, 16:30–16:45, H47
Condensation of methane in Metal Organic Frameworks (MOFs): Interfaces between dilute coexisting phases — •Mojtaba Eshraghi, Nicolas Höft, and Jürgen Horbach — Universitätstraße 1, 40225-Düsseldorf, Germany
Metal-Organic Frameworks (MOFs) are nanoporous crystalline materials where metal oxide complexes are connected to each other by organic linkers1.
Grandcanonical Monte Carlo simulations in conjunction with advanced sampling methods are used to study the condensation of CH4 in the MOF systems of IRMOF-1 and IRMOF-8. Two different types of condensation transitions are found, each of them ending in a critical point2: (i) a fluid-fluid transition at higher densities (the analog of the liquid-gas transition in the bulk) and (ii) a phase transition at low densities on the surface of the MOF structure. For the latter transition, interfaces between coexisting phases are analyzed in terms of the critical scaling of the interfacial free energy and capillary wave fluctuations.
References
1. H. Li, M. Eddaoudi, M. O’Keeffe, and O. M. Yaghi, Nature 402, 276 (1999).
2. N. Höft and J. Horbach, J. Am. Chem. Soc. 137, 10199-10204 (2015).