Inverse patchy colloids with two and three patches. Analytical and numerical study

Journal Article · Tue Jul 28 04:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4927168· OSTI ID:22493473

Vasilyev, O. A. ^[1]; Cummings, P. T. ^[2]

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1. Max-Planck-Institut für Intelligente Systeme, Heisenbergstraße 3, D-70569 Stuttgart, Germany and IV. Institut für Theoretische Physik, Universität Stuttgart, Pfaffenwaldring 57, D-70569 Stuttgart (Germany)
2. Department of Chemical and Biochemical Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604 (United States)

We propose an analytical solution of the multi-density Ornstein-Zernike equation supplemented by the associative Percus-Yevick closure relations specifically designed to describe the equilibrium properties of the novel class of patchy colloidal particles represented by the inverse patchy colloids with arbitrary number of patches. Using Baxter’s factorization method, we reduce solution of the problem to the solution of one nonlinear algebraic equation for the fraction of the particles with one non-bonded patch. We present closed-form expressions for the structure (structure factor) and thermodynamic (internal energy) properties of the system in terms of this fraction (and parameters of the model). We perform computer simulation studies and compare theoretical and computer simulation predictions for the pair distribution function, internal energy, and number of single and double bonds formed in the system, for two versions of the model, each with two and three patches. We consider the models with formation of the double bonds blocked by the patch-patch repulsion and the models without patch-patch repulsion. In general very good agreement between theoretical and computer simulation results is observed.

• OSTI ID: 22493473
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 143; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ANALYTICAL SOLUTION
COLLOIDS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
DISTRIBUTION FUNCTIONS
DOUBLE BONDS
EQUILIBRIUM
FACTORIZATION
NONLINEAR PROBLEMS
NUMERICAL ANALYSIS
PARTICLES
STRUCTURE FACTORS