We present results from constant pressure molecular-dynamics simulations for a bead-spring model of a crystallizable polymer melt. Our model has two main features, a chemically realistic intrachain rigidity and a purely repulsive interaction between nonbonded monomers. By means of intrachain and interchain structure factors we explore polymer conformation and melt structure above and below the ...

The properties of polymeric nanofibers can be tailored and enhanced by properly managing the structure of the polymer molecules at the nanoscale. Although electrospun polymer fibers are increasingly exploited in many technological applications, their internal nanostructure, determining their improved physical properties, is still poorly investigated and understood. Here, we unravel the internal...

Recently, it has been demonstrated [Magee, Phys. Rev. Lett. 96, 207802 (2006)] that isolated square-well homopolymers can spontaneously break chiral symmetry and "freeze" into helical structures at sufficiently low temperatures. This behavior is interesting because the square-well homopolymer is itself achiral. In this work, we use event-driven molecular dynamics combined with an optimized para...

sorption of flavor compounds to inner layer of polymer packages and subsequent diffusion results in loss of food flavor and consequently decreases shelf life and consumer acceptance of food stuffs which in turn causes major economic losses, so it is of utmost importance to research on diffusivity of these compounds in polymers to minimize negative effects of this phenomenon. in current research...

We report a facile and versatile scanning probe based approach-dip-pen nanodisplacement lithography (DNL)--for manipulating nanostructures of polymer brushes. Nanostructured polymer brushes with sizes as small as 25 nm are made by DNL patterning of the initiator molecules and subsequent surface-initiated polymerization. Nanoconfinement effects including chain collapsing and spreading are observ...

the starch based films have some disadvantages such as weak mechanical and poor water barrier properties that restrict their applications in food packaging. in the present research, the polyvinyl alcohol (povh), as a compatible polymer, and montmorillonite (mmt) nanoclay, as a nanofiller, were added to plasticized starch film (ps) to improve its properties and also to produce ps-mmt-pvoh nanoco...

in this study, the effect of nanoclay particles content on the physical properties and flammability of composite made of high density polyethylene and wood flour was investigated. for this aim, wood flour was combined with hdpe at 50% by weight, and nanoclay was used in 0, 2, 4 and 6%, also 2% of mape as the coupling agent was used in all formulations. the samples were made in injection molding...

We investigate the internal structure of a polymer during collapse from an expanded coil to a compact globule. Collapse is more probable in local regions of high curvature, so a smoothing of the fractal polymer structure occurs that proceeds systematically from the shortest to the longest length scales. A proposed universal scaling relationship is tested by comparison with Monte Carlo simulatio...