Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
592203 | Colloids and Surfaces A: Physicochemical and Engineering Aspects | 2015 | 7 Pages |
•Molecular dynamics simulation of branched polymer in inverse micelle is performed.•The simulation in the microemulsion droplet shows shrinking of polymer.•The inverse micelle has predominantly spherical shape.
We have performed a 50 ns molecular dynamics simulation of a hyperbranched polymer, i.e. polyethyleneimine (PEI), inside inverse micelles formed with zwitterionic surfactants 3-(N,N-dimethyl-dodecylammoniio)-propansulfonate (SB) in heptanol. The runs were performed using the GROMACS simulation package. During simulation time the PEI molecule undergoes a conformational deformation and compaction. The radius of gyration of the PEI molecule finally located in the center of the water droplet is decreased from 3 nm to 1.7 nm. The unusual shrinking of the PEI molecule inside the micelle explains the extraordinary template effect of these microemulsions by making cadmium sulfide or gold clusters.
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