Computational and Theoretical Polymer Science 

TL;DR: In this article, a new condensed-phase optimized ab-initio force field, called COMPASS, has been developed for phosphazenes and the functional forms of this force field were derived from HF/6-31G∗ calculations, while the nonbonded parameters (L-J 9-6 vdW potential) were initially transferred from the polymer consistent force field (CFF) type.

TL;DR: In this article, a non-equilibrium method for calculating transport coefficients is presented, which reverses the experimental cause-and-effect picture, e.g. for the calculation of viscosities: the effect, the momentum flux or stress, is imposed, whereas the cause, the velocity gradient or shear rates, is obtained from the simulation.

TL;DR: In this article, a comparison between the static structure and the dynamic behaviour of the free volume in the simulated flexible chain rubbery polymers and stiff chain glassy polymers reveals qualitative differences which are decisive for experimentally observable differences in the diffusion of small molecules in these materials.

TL;DR: In this paper, three dimensional finite element models of nacre (constructed in previous work to design ‘brick and mortar’ micro-architecture of Nacre) were used to study influence of nonlinear response of organic component.

TL;DR: In this article, the authors analyzed the effects of the caging process on the Rouse description of polymer melt dynamics, and showed that the typical time scale of the Rouse model reflects the onset of freezing as described by mode coupling theory.