摘要
In this work, by using coarse-grained molecular dynamics simulations, we found that poly（2-metha-cryloyloxyethyl phosphorylcholine）（PMPC） showed a strong solubility and a so-called antipolyelectrolyte effect（APE）in water. In contrast, obvious aggregations but no APE were found in n-butyl-substituted choline phosphatepolymers（PMBP） solutions. The underlying mechanisms for different solution behaviors of PMPC and PMBP wereinvestigated in detail. Our results indicate that the presence of butyl groups in PMBP enhances both the electrostaticinteractions and the hydrophobicity of PMBP molecules in the system. Both factors were found to contribute to theformations of aggregates in the PMBP system. Further researches revealed that hydrophobicity arising from the butylgroup plays a more important role than electrostatic interactions in inducing the PMBP aggregation. In addition, thestrong hydrophobicity in PMBP was found to be responsible for the absence of APE. These results are expected tocontribute to a better understanding and a better design of the solution properties of polyzwitterions.
