2 research outputs found
Three-dimensional patchy lattice model: ring formation and phase separation
We investigate the structural and thermodynamic properties of a model of
particles with patches of type and patches of type . 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
of the interaction between patches and
, , and between patches, (
is set to ) as well as the relative position of the patches, i.e., the
angle between the (lattice) directions of the patches. We found
that both and ( or ) have a
profound effect on the phase diagram. In the empty fluid regime () the
phase diagram is re-entrant 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 but
deteriorates as decreases, revealing the need for new theoretical
approaches to describe the structure and thermodynamics of systems dominated by
small rings.Comment: 26 pages, 10 figure
Three-dimensional patchy lattice model: Ring formation and phase separation
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. © 2014 AIP Publishing LLC.Peer Reviewe