We present a hierarchical approach that combines atomistic and mesoscopic simulations that can generally be applied to vinyl polymers. As a test case, the approach is applied to atactic polystyrene (PS). First, a specific model for atactic PS is chosen. The bonded parameters in the coarse-grained force field, based on data obtained from atomistic simulations of isolated PS dimers, are chosen in a way which allows to differentiate between meso and racemic dyads. This approach in principle allows to study isotactic and syndiotactic melts as well. Nonbonded interactions between coarse-grained beads were chosen as purely repulsive. The proposed mesoscopic model reproduces both the local structure and the chain dimensions properly. An explicit time mapping is performed, based on the atomistic and CG mean-square displacements of short chains, demonstrating an effective speed up of about 3 orders of magnitude compared to brute force atomistic simulations. Finally the equilibrated coarse-grained chains are back mapped onto the atomistic systems. This opens new routes for obtaining well equilibrated high molecular weight polymeric systems and also providing very long dynamic trajectories at the atomistic level for these polymers.

A detailed study of the structure and the dynamics of the polystyrene-(PS-) ethylbenzene (EB) polymer-penetrant system is presented. The work combines dual scale (atomistic/coarse grained) simulations and experiments. United atom atomistic NPT molecular dynamics simulations as well as coarse-grained (CG) molecular dynamics simulations have been executed and the ability of the CG simulations to predict the dynamic properties of the polymer/penetrant system is examined. The results are directly compared to pulse-field gradient nuclear magnetic resonance measurements. The coarse-grained simulations, which are much faster than atomistic ones, are capable of describing the diffusion of EB molecules. This opens up the way to study polymer/penetrant systems difficult to reach by experiment but of technological importance.

Band gap tunning in BN-doped graphene systems with high carrier mobility Using density functional theory, we present a comparative study of the electronic properties of BN-doped graphene monolayer, bilayer, trilayer, and multilayer systems. In addition, we address a superlattice of pristine and BN-doped graphene. Five doping levels between 12.5% and 75% are considered, for which we obtain band gaps from 0.02 eV to 2.43 eV. We demonstrate a low effective mass of the charge carriers. V C 2014 AIP Publishing LLC. KAUST Repository

We use existing scaling theories by de Gennes, Brochard, and Ajdari to calculate the apparent viscosity of multilayer blends with weakly entangled interfaces. The lowering of the apparent viscosity with respect to the bulk is a manifestation of interfacial slip. The theoretical predictions are compared with the recent experimental data of Zhao and Macosko. The theory is able to describe a continuous transition from a low‐slip regime to a high‐slip regime when the bulk rheology is still Newtonian, in agreement with experiments. However, the dependence of the apparent viscosity on the shear rate and layer thicknesses is much stronger than what is observed experimentally. The apparent viscosity is also calculated for dilute polymer emulsions. We modify a theory of Palierne, which is valid in the linear viscoelastic regime for the bulk, to include the effects of interfacial slip. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 1888–1904, 2004

Using a continuous space rod‐bead model and an off‐lattice Monte Carlo technique we investigate interfacial properties between two incompatible polymers of different stiffnesses. The interfacial tension is determined by using virial theorem and analyzing the spectrum of capillary waves. Detailed interfacial profiles for segment and chain densities and orientations are obtained. The simulation results agree with mean field approaches for not too large stiffness disparities and show a marked tendency towards a plateau at higher stiffness disparities where the differences to mean field approaches increase.