Molecular Simulation of Charged Polymers: The Interplay between Electrostatic and Entropic Effect
Molecular Simulation of Charged Polymers: The Interplay between Electrostatic and Entropic Effect
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DOI：
10.1063/1.2204504
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发表时间：
2006-05
期刊：
影响因子：
--
通讯作者：
T. Terao
中科院分区：
文献类型：
--
作者：
T. Terao
树枝状大分子之间的有效相互作用进行了研究粗粒度的分子动力学模拟。为了阐明稠密溶液中带电树枝状聚合物的性质，数值研究了两体和三体相互作用。荷电树枝状大分子上的三重态力变为排斥力，这表明了由于排斥体积效应与屏蔽库仑相互作用结合而产生的非线性特征的重要性。
The effective interactions between dendrimers are studied by coarse‐grained molecular dynamics simulations. To clarify the nature of charged dendrimers in dense solution, the two‐body and the three‐body interactions are numerically investigated. The triplet force on charged dendrimers becomes repulsive, which shows the importance of the nonlinear feature due to the excluded volume effect incorporated with the screened Coulomb interaction.