GALAMOST
GPU-Accelerated Large-Scale Molecular Simulation Toolkit
Station: Research

Introduction:

Surface-initiated polymerization is one of the most promising polymer-grafting techniques for producing polymer brushes with high grafting density and providing ideal control on polymer architecture and chain length distribution. The surface-initiated polymerization with different initiator densities and different polymerization rates is investigated using coarse-grained molecular dynamics simulation method and a stochastic chain-growth polymerization model. This model has its applications in, for example, polymerization-induced phase separation, surface-initiated polymerization, and so on.

Model and methods:



where [M] is the free monomer concentration, [P*] is the concentration of growth centers in the system, and T is the reaction time interval.

Papers:

[1] Y.-H. Xue, Y.-L. Zhu, W. Quan, F.-H. Qu, C. Han, J.-T. Fan, H. Liu, Phys. Chem. Chem. Phys., 15, 15356, 2013.
[2] H. Liu, Y.-L. Zhu, J. Zhang, Z.-Y. Lu, Z.-Y. Sun, ACS Macro Lett., 1, 1249, 2012.