Bobby G. Sumpter

TL;DR: In this article, the authors used the molecular dynamics method to investigate the formation end motion of defects in polymer crystals and found that the activation energy for the formation of conformational defects is on the order of 16 kJ/mol.

TL;DR: It is shown that the B- or N-doped PLYs, usually considered closed-shell and therefore trifling, can be rendered open-shell singlet by proper edge substitutions, and the unusual double π-π bonding motif discovered in these PLY analogues may broaden the landscape of, and find new applications for, intermolecular covalent bonding interactions.

TL;DR: A link between the interfacial structure and adhesive property of homopolymer chains physically adsorbed (i.e., via physisorption) onto solids is reported, and coarse-grained molecular dynamics simulation results suggest that the tail parts of the loosely adsorbing chains act as "connector molecules", bridging the free chains and substrate surface and improving the interf racial adhesion.

TL;DR: In this article, the spatial dependencies of monomer volume fraction profiles of pH responsive polyelectrolyte brushes were investigated using field theories and neutron reflectivity experiments and direct comparisons between predictions of the theories and experimental measurements were presented.