Quantifying branching: comparing small angle scattering and molecular simulations

Branching is pervasive in both natural and synthetic materials. The influence of branching on the physical properties has long been recognised. In spite of its fundamental interest and industrial relevance, characterising branching remains a challenge. In this context, one of us introduced a method to obtain quantitative structural information about branching using small angle scattering. The method has already been used to experimentally investigate branching in both organic and inorganic materials, and the results appear promising. To fully comprehend the power and the limitations of this approach, extensive testing against "well-characterised" samples would be worthwhile. Therefore, we used molecular simulations to generate well-defined branched architectures. Scattering functions of the generated architectures were calculated and analysed using the approach mentioned above. It was found that for branched structures that possess a certain symmetry, the quantitative measures obtained from the analysis of scattering data can be correlated to the branched structure in a straightforward manner. For branched structures that are not symmetrical in the aforementioned sense, care must be taken in interpreting the scattering data.