Binary Interactions between Dendrimer Molecules. A Simulation Study
Binary Interactions between Dendrimer Molecules. A Simulation Study
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树枝状聚合物分子之间的二元相互作用。
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
J. J. Freire
中科院分区：
文献类型：
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作者：
A. M. Rubio;C. McBride;J. J. Freire
两个树枝状大分子之间的有效相互作用已计算从对构象，产生的Monte Carlo模拟，PPI-DAB和PAMAM-EDA的粗粒模型的不同代数（g = 2至7）。所得到的相互作用曲线与理论高斯函数进行比较。结果表明，不同的模拟数据可以充分拟合高斯函数的重叠距离的相关范围内，但拟合参数是显着不同的理论预测的最高值的g（表现出较强的相互作用）。假设一个溶剂介导的潜力，理论和Monte Carlo生成的相互作用曲线中采用的分子动力学计算的结构因子为不同的PPI-DAB树枝状聚合物溶液具有不同的浓度。这些计算表明，不同的理论和模拟的相互作用可能会导致显着不同的定量和定性。
The effective interaction between two dendrimer molecules has been calculated from pairs of conformations, generated by Monte Carlo simulations, for coarse-grained models of PPI-DAB and PAMAM-EDA of different generation numbers (g = 2 to 7). The resulting interaction curves are compared with a theoretical Gaussian function. It is shown that the different simulation data can be adequately fitted to Gaussian functions in the relevant range of overlapping distances, but the fitting parameters are significantly different from those predicted by the theory for the highest values of g (which exhibit stronger interactions). Assuming a solvent mediated potential, the theoretical and Monte Carlo generated interaction curves are employed in molecular dynamics calculations of structure factors for different PPI-DAB dendrimer solutions having different concentrations. These calculations demonstrate that the different theoretical and simulation interactions may lead to significantly different quantitative and qualitat...