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采用分子动力学方法模拟仿真溶剂对星形聚电解质构象的影响.选择的溶剂是从良溶剂到不良溶剂.研究了溶剂性质对单体的密度曲线、均方末端距、均方旋转半径、均方位移和系统渗透压的影响,结果表明星形聚电解质的构象随着溶剂参数β的增加而逐渐收缩,另外随着溶剂参数β的不断变大,系统中反离子的扩散能力不断下降,反离子凝聚能力增强,系统的渗透压不断变小.讨论了静电强度对星形聚电解质构象的影响,发现随着Bjerrum长度的增加星形聚电解质收缩到更加致密的状态.最后研究了系统中盐离子浓度对星形聚电解质构象的影响,结果表明盐离子浓度的增加导致星形聚电解质的不断收缩.
The influence of solvent on the conformation of star polyelectrolyte was simulated by molecular dynamics method.The solvent was selected from good solvent to poor solvent.The effects of solvent properties on the monomer density curve, mean square end distance, mean square radius of gyration, mean square Displacement and osmotic pressure. The results show that the conformation of the star polyelectrolyte shrinks gradually with the increase of the solvent parameter β. In addition, as the solvent parameter β increases, the diffusion ability of the counter ions in the system decreases. The counterions The cohesive power increases and the osmotic pressure of the system decreases. The effect of electrostatic strength on the conformation of the star polyelectrolyte is discussed. It is found that the star polyelectrolyte shrinks to a denser state as the Bjerrum length increases. Finally, The effect of the concentration on the conformation of the star polyelectrolyte showed that the increase of the salt ion concentration led to the continuous shrinkage of the star polyelectrolyte.