期刊
MACROMOLECULES
卷 48, 期 24, 页码 9050-9059出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.macromol.5b02145
关键词
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资金
- U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Materials Science and Engineering Division (MSED)
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
- Center for Accelerated Materials Modeling (CAMM) - U.S. DOE, BES, MSED
- U.S. Department of Energy [DE-AC05-00OR22725]
Self-assembly and dynamics of a polyelectrolyte (PE) surfactant complex (PES) are investigated using molecular dynamics simulations. The complexation is systematically studied for five different PE backbone charge densities. At a fixed surfactant concentration the PES complexation exhibits pearl necklace to agglomerated double spherical structures with a PE chain decorating the surfactant micelles. The counterions do not condense on the complex but are released in the medium with a random distribution. The relaxation dynamics for three different length scales, the polymer chain, segmental, and monomer, show distinct features of the charge and neutral species; the counterions are fastest followed by the PE chain and surfactants. The surfactant heads and tails have the slowest relaxation due to their restricted movement inside the agglomerated structure. At the shortest length scale, all the charge and neutral species show similar relaxation dynamics confirming Rouse behavior at monomer length scales. Overall, the present study highlights the structure property relationship for polymer-surfactant complexation. These results help improve the understanding of PES complexes and should aid in the design of better materials for future applications.
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