RT Journal Article
T1 An Ising model for metal-organic frameworks
A1 Höft, Nicolas
A1 Horbach, Jürgen
A1 Martín Mayor, Víctor
A1 Seoane Bartolomé, Beatriz
AB We present a three-dimensional Ising model where lines of equal spins are frozen such that they form an ordered framework structure. The frame spins impose an external field on the rest of the spins (active spins). We demonstrate that this “porous Ising model” can be seen as a minimal model for condensation transitions of gas molecules in metal-organic frameworks. UsingMonte Carlo simulation techniques, we compare the phase behavior of a porous Ising model with that of a particle-based model for the condensation of methane (CH4) in the isoreticular metal-organic framework IRMOF- 16. For both models, we find a line of first-order phase transitions that end in a critical point. We show that the critical behavior in both cases belongs to the 3D Ising universality class, in contrast to other phase transitions in confinement such as capillary condensation.
PB American  Institute of Physics
SN 0021-9606
YR 2017
FD 2017-08-28
LK https://hdl.handle.net/20.500.14352/18244
UL https://hdl.handle.net/20.500.14352/18244
LA eng
NO © AIP Publishing. We thank Christoph Janiak for useful discussions. N.H. and J.H. acknowledge financial support by Strategischer Forschungsfonds (SFF) of the University of Düsseldorf  in the framework of the PoroSys network and by the German DFG, FOR 1394 (Grant No. HO 2231/7-2). V.M.M. and B.S. were partially supported by MINECO (Spain) through Grant No. FIS2015-65078-C2-1-P. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Marie Skłodowska Curie Grant Agreement No. 654971. Computer time at the ZIM of the University of Düsseldorf is also gratefully  acknowledged.
NO Unión Europea. H2020
NO Ministerio de Economía y Competitividad (MINECO)
NO Strategischer Forschungsfonds (SFF) of the University of Düsseldorf
NO German DFG, FOR 1394
DS Docta Complutense
RD 8 abr 2025