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


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.


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[2] H. Liu, Y.-L. Zhu, J. Zhang, Z.-Y. Lu, Z.-Y. Sun, ACS Macro Lett., 1, 1249, 2012.