Condensed Matter and Materials Physics(DCMMP)
Physique de la matière condensée et des matériaux (DPMCM)
Jurgen H. KREUZER
Dalhousie University
Stretching and confinement of single polymer molecules and the growth of a polymer brush: a first principles theory
A first principles theory based on (i) ab initio (density functional theory) calculations of the potential energy surfaces of the polymer conformers, and (2) the proper statistical mechanics (including the intricacies of the AFM), allows the parameter-free calculation of the thermodynamic properties of single polymer strands and polymer brushes. For the statistical mechanics we succeeded to formulate and solve a Green's function approach (transfer matrix method) in the presence of an external force field. Applied to poly(ethylene glycol) molecules we achieve quantitative agreement with experimental data, both in hexadecane and in water. Results for the confinement of single polymer molecules in pores and for the constrained adsorption of a polyelectrolyte on a self-assembled monolayer will be presented. A theory of the growth of a polymer brush from solution will be developed.