Computer Modeling Of Star Polymer Molecules With Diblock Arms

W. Swope
IBM Almaden Research Center, US

Keywords: star diblock copolymer computer model simulation aqueous


Using molecular dynamics simulations and supercomputers we have studied a number of star polymer molecules in an aqueous environment to help determine how their composition affects structure, thermodynamic stability and kinetics. We have examined stars with 16 diblock arms with variations in the hydrophobic block composition, including polyethylene (PE), polylactic acid (PLA) and polyvalerolactone (PVL). (In each case, the hydrophilic block of each arm was polyethylene oxide, PEO.) Accurate “all atom” simulations of these molecules are challenging and require massive amounts of supercomputer effort because of the molecular complexity, and the length and time scales involved. Nonetheless, the results provide an interesting perspective and insight into the shape and stability, and how this is affected by interaction with water.