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Title: Theoretical and numerical investigations of inverse patchy colloids in the fluid phase

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is based on the so-called multi-density Ornstein-Zernike equation, supplemented with the associative Percus-Yevick approximation (APY). To validate the accuracy of our framework, we compare the obtained results with data extracted from NpT and NVT Monte Carlo simulations. In addition, other theoretical approaches are used to calculate the properties of the system: the reference hypernetted-chain (RHNC) method and the Barker-Henderson thermodynamic perturbation theory. Both APY and RHNC frameworks provide accurate predictions for the pair distribution functions: APY results are in slightly better agreement with MC data, in particular at lower temperatures where the RHNC solution does not converge.
Authors:
 [1] ; ;  [2] ;  [3]
  1. Institute for Condensed Matter Physics, Ukrainian Academy of Science, Svientsitskoho 1, UA-79011 Lviv (Ukraine)
  2. Institute für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien (Austria)
  3. Institute für Theoretische Physik and Center for Computational Materials Science (CMS),Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien (Austria)
Publication Date:
OSTI Identifier:
22415525
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLOIDS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DISTRIBUTION FUNCTIONS; FLUIDS; INTEGRAL EQUATIONS; MONTE CARLO METHOD; PARTICLES; PERTURBATION THEORY; SOLUTIONS; SURFACES; THERMODYNAMIC PROPERTIES; THERMODYNAMICS