Elena Dormidontova of Case Western Reserve University is modeling head-to-tail reversibly associated polymers using Monte Carlo simulations of end-functionalized polymers. The degree of association, chain-ring equilibrium, solution viscosity and other properties are studied in these simulations. Atomistic molecular dynamics calculations are also being carried out to investigate hydrogen bonding and coordination association. The simulation results will be combined with classic brush theory to devlop an analytic theory of reversibly associated polymers.
In addition to the broader impacts of this work expected in polymer and macromolecular science, Prof. Dormidontova is also developing a specialty graduate course on the topic of this research, aimed at students in macromolecular and biomedical engineering as well as organic and physical chemistry students. In addition, the PI is participating in Case Wester Reserve's center for Science and Mathematics Education which provides summer research opportunities for middle and high school teachers.
