Atomistic simulation predictive insights

Finally, it is highly desirable to improve the ability to calculate the properties of surfaces and interfaces involving polymers by means of fully atomistic simulations. Such simulations can, potentially, account for much finer details of the chemical structure of a surface than can be expected from simulations on a coarser scale. It is, currently, difficult to obtain quantitatively accurate surface tensions and interfacial tensions for polymers (perhaps with the exception of flexible, saturated hydrocarbon polymers) from atomistic simulations, because of the limitations on the accessible time and length scales [49-51]. It is already possible, however, to obtain very useful qualitative insights as well as predictions of relative trends for problems as complex as the strength and the molecular mechanisms of adhesion of crosslinked epoxy resins [52], Gradual improvements towards quantitative accuracy can also be anticipated in the future. 

A. Pedone, G. Malavasi, A.N. Cormack, U. Segre, M.C. Menziani, Insight into elastic properties of binary alkali-sQicate glasses prediction and interpretation through atomistic simulation techniques. Chem. Mater. 19,3144-3154 (2007)... 

Atomistic computer simulation has continued to provide experimenters with unique insights and predictions. However, capturing the hierarchical complexity associated vdth nanomaterials, within a single atomistic model, is difficult perhaps the easiest way to generate such models is by simulating, in part, the synthetic method used during their manufacture. Moreover, a benefit of this approach is the ability to be able to make direct comparisons between experiment and simulation. 

In this review, we have chosen to focus mainly on the atomistic chain simulations, and will describe in detail equilibrium and dynamic properties of polymer melts at interfaces predicted by these simulations. The ability of the simulations to provide insight into the equilibrium and dynamic behavior of the interfaces as seen experimentally will be discussed. A brief description of systems of bead chains will also be presented, as these models also take into account the off-lattice continuum nature of the interface that... 

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