Self-Organization in Dendrimer Polyelectrolytes
Self-Organization in Dendrimer Polyelectrolytes
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DOI：
10.1021/ma7019489
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发表时间：
2008-01
期刊：
影响因子：
5.5
通讯作者：
K. Karatasos
中科院分区：
文献类型：
--
作者：
K. Karatasos
从分子动力学模拟的结果报告，描述自组织带电树枝状分子的静电相互作用的强度变化后，在明确的溶剂和反离子的存在下，在解决方案。在恒温和体积条件下研究了两种尺寸的具有不同表面电荷密度的系统。结果发现，Bjerrum长度的系统变化触发了一个机制与countermillennial空间相关性，这驱动系统从一个无定形liquidlike安排到一个有序的状态轴承的立方相的对称性。树枝状大分子的相互渗透，捕获的抗衡离子，和溶剂消耗在订购过程中的作用也进行了探讨。由于这项研究采用了一种描述，它考虑到所有的主要内部自由度的树枝状分子，得出的结论预计将提供一个公平的描述的行为的现实系统轴承类似的树枝状拓扑结构。
Results from molecular dynamics simulations are reported, describing self-organization in solutions of charged dendrimer molecules upon variation of the strength of the electrostatic interactions, in the presence of explicit solvent and counterions. Systems of two sizes bearing different surface charge densities are studied at constant temperature and volume conditions. It is found that a systematic variation of Bjerrum length triggers a mechanism associated with counterion spatial correlations, which drives the systems from an amorphous liquidlike arrangement to an ordered state bearing the symmetry of a cubic phase. The role of dendrimer interpenetration, trapping of counterions, and solvent depletion in the ordering process is also explored. As this study employs a description which takes into account all the principal internal degrees of freedom of dendrimer molecules, the conclusions drawn are expected to offer a fair description of the behavior of realistic systems bearing similar dendritic topology.