Conformational Behavior of Bottle-Brush Polyelectrolytes with Charged and Neutral Side Chains
Corresponding Author
Qianqian Cao
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China.Search for more papers by this authorChuncheng Zuo
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
Search for more papers by this authorLujuan Li
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
Search for more papers by this authorNan Zhang
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
Search for more papers by this authorCorresponding Author
Qianqian Cao
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China.Search for more papers by this authorChuncheng Zuo
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
Search for more papers by this authorLujuan Li
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
Search for more papers by this authorNan Zhang
College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
Search for more papers by this authorAbstract
The conformational transition of a single bottle-brush polyelectrolyte with charged and neutral side chains is studied through MD simulations. Counterions are included explicitly and no additional salt is added. The structure of the polyelectrolyte and the counterion condensation are found to depend greatly on the Bjerrum length. As the Bjerrum length increases, the neutral side chains in a poor solvent can condense into clusters with variable size. Moreover, the polyelectrolyte forms globular structures at large or very small Bjerrum lengths. This transition is quite different from that in the case of a good solvent, in which there are not observable clusters and a globular structure is only formed at large Bjerrum lengths.
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