46770-G7
Modeling the Crystallization of Polymers from Solutions and Melts
The goal of this project is to understand the nucleation of crystalline domains in linear and branched polymers, using different simulation methods.
During the course of the last year, a Langevin dynamics, and a kinetic Monte Carlo simulation code for modeling the dynamics of polymers in solutions, and melts, respectively, were developed. Preliminary data was generated using both methods. During the analysis of the preliminary data, a common error in the experimental literature in accounting for the driving force for nucleation at large undercoolings was spotted, rectified and communicated (Shanbhag and Alamo, Polymer, 2008). Simulations of crystallization of short-chain branched (alpha-olefin) polymers in solutions, which are currently being carried out using Langevin Dynamics led us to the practical problem of CRYSTAF and solution-DSC to analyze copolymer composition. This work which is being carried out with Dr. Rufina Alamo, has developed into an interesting unanticipated side-project.
