Megha Surve, The University of Texas at Austin, 1, University Station, C0400, Austin, TX 78712-0231, Victor Pryamitsyn, University of Texas at Austin, Department of Chemical Engineering, C0400, Austin, TX 78712, and Venkat Ganesan, Department of Chemical Engineering, The University of Texas at Austin, 1 University Station, Code C0400, Austin, TX 78712.
We present a multiscale approach to examine thermodynamic phase behavior, structural characteristics and macroscopic properties of polymer-particle mixtures. We use coarse grained polymer field theories to compute the polymer structural characteristics in presence of the nanoscale particles. Numerical solution of the resulting equations enables us to account for the length scale disparities between the polymer and nanoparticles and results in an accurate description of both the polymer mediated effective interactions between the particles and the statistics of polymer chains in the vicinity of the particles. By incorporating these microscopic polymer statistics into a novel Monte Carlo simulation framework, we examine the structure and clustering statistics of polymer-nanoparticle gels formed in mixtures of nanoparticles and adsorbing polymer. We complement our formalism with graph theory methods to predict the elastic properties of the polymer-nanoparticle mixtures. Our approach provides a complete, self-contained framework that enables us to combine the microscopic conformational features, interaction potentials and macroscopic properties in a single theoretical formalism and allows us to delineate phase behavior and structural characteristics of mixtures of nanoparticles in polymer solutions, polyelectrolytes, polyampholytes etc.