calculate some thermodynamic properties of molten polymers including specific volume and isothermal compressibility (S.M. Hoseini, Physical Chemistry & Electrochemistry, 2 (2014) 56-65). This work extended that EOS to predict the volumetric properties of some molten ethylene copolymers including ethylene/1-octene, ethylene/1-butene (xethylene equal to 0.8543 and 0.563), ethylene/propene. The ab...

– We use a Ginzburg-Landau free energy functional to investigate diblock copolymer morphologies when the copolymer melt interacts with one surface or is confined between two chemically patterned surfaces. For temperatures above the order-disorder transition a complete linear response description of the copolymer melt is given, in terms of an arbitrary two-dimensional surface pattern. The appear...

We investigate the adsorption of copolymers from copolymer / homopolymer mixtures at planar chemically patterned surfaces. The Monte Carlo bond fluctuation model is used in conjunction with configurational biased Monte Carlo moves to study the effect of: i) the copolymer microstructure, ii) the size and spatial distribution of chemical heterogeneities on the substrate, and iii) the polymer/subs...

We derive an expression for the free energy of the blends of block copolymers expressed as a functional of the density distribution of the monomer of each block. The expression is a generalization of the Flory-Huggins-de Gennes theory for homo polymer blends, and also a generalization of the Ohta-Kawasaki theory for the melts of diblock copolymers. The expression can be used for any blends of h...

The phase behavior of a melt of monodisperse rod-coil diblocks is studied. We derive a Landau free energy functional for both a compositional and a nematic order parameter. The excluded volume interaction between the rod blocks is modeled by an attractive Maier-Saupe interaction. The incompatibility between rodand coil blocks is modeled by the usual Flory-Huggins interaction. For large volume f...

The phase diagram for diblock copolymer melts is evaluated from lattice-based Monte Carlo simulations using parallel tempering, improving upon earlier simulations that used sequential temperature scans. This new approach locates the order-disorder transition (ODT) far more accurately by the occurrence of a sharp spike in the heat capacity. The present study also performs a more thorough investi...

Computer simulations of experimentally comparable system sizes in soft matter often require considerable elapsed times. The use many cores can reduce the needed time, ideally proportionally to number processors. In this paper a parallel computational method using coarray Fortran is implemented and tested for large systems purely block copolymer melts, as well nanocomposites. A satisfactory stro...