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Published Online: 30 January 2014
Accepted: January 2014

Three-dimensional patchy lattice model: Ring formation and phase separation

J. Chem. Phys. 140, 044905 (2014); https://doi.org/10.1063/1.4863135
J. M. Tavares1, N. G. Almarza2, and M. M. Telo da Gama3
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  • 1Centro de Física Teórica e Computacional, Universidade de Lisboa, Avenida Professor Gama Pinto 2, P-1649-003 Lisbon, Portugal and Instituto Superior de Engenharia de Lisboa, Rua Conselheiro Emídio Navarro 1, P-1950-062 Lisbon, Portugal
  • 2Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain
  • 3Centro de Física Teórica e Computacional, Universidade de Lisboa, Avenida Professor Gama Pinto 2, P-1649-003 Lisbon, Portugal and Departamento de Física, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, P-1749-016 Lisbon, Portugal
ABSTRACT
We investigate the structural and thermodynamic properties of a model of particles with 2 patches of type A and 10 patches of type B. Particles are placed on the sites of a face centered cubic lattice with the patches oriented along the nearest neighbor directions. The competition between the self-assembly of chains, rings, and networks on the phase diagram is investigated by carrying out a systematic investigation of this class of models, using an extension of Wertheim's theory for associating fluids and Monte Carlo numerical simulations. We varied the ratio r ≡ εAB/εAA of the interaction between patches A and B, εAB, and between A patches, εAA (εBB is set to 0) as well as the relative position of the A patches, i.e., the angle θ between the (lattice) directions of the A patches. We found that both r and θ (60°, 90°, or 120°) have a profound effect on the phase diagram. In the empty fluid regime (r < 1/2) the phase diagram is reentrant with a closed miscibility loop. The region around the lower critical point exhibits unusual structural and thermodynamic behavior determined by the presence of relatively short rings. The agreement between the results of theory and simulation is excellent for θ = 120° but deteriorates as θ decreases, revealing the need for new theoretical approaches to describe the structure and thermodynamics of systems dominated by small rings.

ACKNOWLEDGMENTS

J.M.T. and M.M.T.G. acknowledge financial support from the Portuguese Foundation for Science and Technology under Contract No. EXCL/FIS-NAN/0083/2012 and PEst-OE/FIS/UI0618/2011. N.G.A. acknowledges the support from the Dirección General de Investigación Científica y Técnica under Grant No. FIS2010-15502 and from the Dirección General de Universidades e Investigación de la Comunidad de Madrid under Grant No. S2009/ESP/1691 and Program MODELICO-CM.

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