Macromolecules, Vol.28, No.18, 6128-6137, 1995
Structure of Amorphous Starch .1. An Atomistic Model and X-Ray-Scattering Study
A detailed atomistic model for dry amorphous starch was simulated using an established method that proved useful for several technical polymers. Two currently available force fields were tested for their ability to simulate carbohydrates. The model structures showed that the interactions between the starch molecules are dominated by the interactions of the polar hydroxyl groups. They built hydrogen bonds, both inter- and intramolecular, and occurred in a wide variety of geometries, including three-center bonds. The model corroborated the high cohesive energy density of starch and showed that the latter correlates with the density bf intermolecular hydrogen bonds. The differential radial distribution function for amorphous starch was evaluated from X-ray scattering measurements as well as from the model structures, and the agreement was good up to distances of 6 Angstrom. It was shown that this function is dominated by intramolecular correlations, which overlay the intermolecular ones occurring mainly at hydrogen-bonding distances.
Keywords:MOLECULAR-DYNAMICS SIMULATIONS;CONFORMATIONAL-ANALYSIS;GLASSY POLYCARBONATE;FORCE-FIELD;POLYMERIC GLASSES;BRANCHING POINT;ENERGY SURFACES;NUCLEIC-ACIDS;MALTOSE;AMYLOSE