Computer simulations of stretching and collapse of polymer molecules in solution

Computer simulations are reported for system of linear polymer molecules, diblock copolymer and dendrimer in dilute solution without and with elongational flow. The effect of fluctuating hydrodynamics interactions (HI) on the coil-stretch transition of linear polymers and dendrimers in elongational flow is studied. The process of coiling of homo- and blockcopolymer from completely extended state is also simulated.     

Simulation of Molecular Weight Distributions Obtained by Pulsed Laser Polymerization (PLP): New Analytical Expressions Including Intramolecular Chain Transfer to the Polymer

A new approach for the simulation of PLP (pulsed laser polymerization) is presented. This approach allows one to obtain new analytical solutions for different polymerization schemes, including either chain transfer to the monomer or intramolecular chain transfer to the polymer. The first results of the simulation of PLP experiments on n‐butyl acrylate at 20 °C and ambient pressure are presented.

MWDs simulated for PLP of n‐butyl acrylate, in bulk at 20 °C and ambient pressure using three models: the model with intramolecular chain transfer to the polymer (solid line), the model with chain transfer to monomer (dashed line), and the classical model (dotted line).