Publications
Solution behavior of PEO : the ultimate biocompatible polymer
Poly(ethylene oxide) (PEO) is the quintessential biocompatible polymer. Due to its ability to form hydrogen bonds, it is soluble in water, and yet is uncharged and relatively inert. It is being investigated for use in a wide range of biomedical and biotechnical applications, including the prevention of protein adhesion (biofouling), controlled drug delivery, and tissue scaffolds. PEO has also been proposed for use in novel polymer hydrogel nanocomposites with superior mechanical properties. However, the phase behavior of PEO in water is highly anomalous and is not addressed by current theories of polymer solutions. The effective interactions between PEO and water are very concentration dependent, unlike other polymer/solvent systems, due to water-water and water-PEO hydrogen bonds. An understanding of this anomalous behavior requires a careful examination of PEO liquids and solutions on the molecular level. We performed massively parallel molecular dynamics simulations and self-consistent Polymer Reference Interaction Site Model (PRISM) calculations on PEO liquids. We also initiated MD studies on PEO/water solutions with and without an applied electric field. This work is summarized in three parts devoted to: (1) A comparison of MD simulations, theory and experiment on PEO liquids; (2) The implementation of water potentials into the LAMMPS MD code; and (3) A theoretical analysis of the effect of an applied electric field on the phase diagram of polymer solutions.