Molecular dynamics simulations are performed for neutral or charged polyamidoamine dendrimers interacting through adequate numerical potentials over a range of relatively low solution concentrations similar to those used in most scattering experiments. According to the results, the neutral dendrimers show a near to linear variation of the inverse of the structure functions at zero scattering angle variable, 1/S(q = 0). However, the charged dendrimers show a remarkable departure from the linear behavior in the same range of concentrations. Therefore, it is concluded that the charged dendrimer systems do not behave as ideal dilute solutions in this concentration range. The behavior is similar for all the explored dendrimer generations and it is clearly related with the long‐range electrostatic repulsions between charged dendrimers. The maximum of the structure function is also analyzed as a function of concentration and its location is compared with existing experimental data.

中文翻译：

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低浓度下带电PAMAM-EDA树状聚合物之间的非理想分子间相互作用

分子动力学模拟是针对中性或带电荷的聚酰胺型胺树枝状大分子在相对较低的溶液浓度范围内通过适当的数值电位进行相互作用而进行的，类似于大多数散射实验中所使用的浓度。根据结果​​，零散射角变量为1 / S（q时，中性树状分子显示出结构函数逆的近似线性变化= 0）。但是，在相同浓度范围内，带电树枝状聚合物显示出明显不同于线性行为。因此，可以得出结论，在该浓度范围内，带电树枝状大分子体系不能作为理想的稀释溶液。该行为在所有探索的树状聚合物世代中都相似，并且显然与带电树状聚合物之间的远距离静电排斥有关。还分析了结构函数的最大值与浓度的关系，并将其位置与现有的实验数据进行了比较。