Re-entrant phase behavior for systems with competition between phase separation and self-assembly

Reinhardt, Aleks; Williamson, Alexander J.; Doye, Jonathan P. K.; Carrete, Jesús; Varela, Luis M.; Louis, Ard A.

doi:doi:10.1063/1.3557059

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Phase diagrams of binary mixtures of patchy colloids with distinct numbers and types of patches: The empty fluid regime

We investigate the effect of distinct bonding energies on the onset of criticality of low functionality fluid mixtures. We focus on mixtures of particles with two and three patches as this includes the mixture where “empty” fluids were originally reported. In addition to the number of patches, the species differ in the type of patches or bonding sites. For simplicity, we consider that the patches on each species are identical: one species has three patches of type A and the other has two patche...

Theory and simulation on the kinetics of protein–ligand binding coupled to conformational change

Conformational change during protein–ligand binding may significantly affect both the binding mechanism and the rate constant. Most earlier theories and simulations treated conformational change as stochastic gating with transition rates between reactive and nonreactive conformations uncoupled to ligand binding. Recently, we introduced a dual-transition-rates model in which the transition rates between reactive and nonreactive conformations depend on the protein–ligand distance [H.-X. Zhou, Biop...

In patchy particle systems where there is a competition between the self-assembly of finite clusters and liquid–vapor phase separation, re-entrant phase behavior can be observed, with the system passing from a monomeric vapor phase to a region of liquid–vapor phase coexistence and then to a vapor phase of clusters as the temperature is decreased at constant density. Here, we present a classical statistical mechanical approach to the determination of the complete phase diagram of such a system. We model the system as a van der Waals fluid, but one where the monomers can assemble into monodisperse clusters that have no attractive interactions with any of the other species. The resulting phase diagrams show a clear region of re-entrance. However, for the most physically reasonable parameter values of the model, this behavior is restricted to a certain range of density, with phase separation still persisting at high densities.

Article Outline

INTRODUCTION
MONOMER-CLUSTER EQUILIBRIUM
1. Partition functions
2. Estimation of free volume coefficients
3. Clustering transition
SELF-ASSEMBLING VAN DER WAALS FLUID
1. Partition functions
2. Coexistence curve
3. Phase diagrams
DISCUSSION AND CONCLUSIONS

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KEYWORDS and PACS

Keywords

atomic clusters, density, phase diagrams, phase separation, self-assembly, statistical mechanics, van der Waals forces

PACS

64.60.De

Statistical mechanics of model systems (Ising model, Potts model, field-theory models, Monte Carlo techniques, etc.)
81.30.Dz

Phase diagrams of other materials
64.75.Xc

Phase separation and segregation in colloidal systems

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http://dx.doi.org/10.1063/1.3557059

PUBLICATION DATA

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0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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