Computer Simulation of the Dynamics of Neutral and Charged Dendrimers
Computer Simulation of the Dynamics of Neutral and Charged Dendrimers
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DOI：
10.1021/ma0357927
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发表时间：
2004-05
期刊：
影响因子：
5.5
通讯作者：
S. Lyulin;A. Darinskii;A. Lyulin;M. Michels
中科院分区：
文献类型：
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作者：
S. Lyulin;A. Darinskii;A. Lyulin;M. Michels
采用布朗动力学方法研究了具有排斥体积、静电和流体力学相互作用的中性和带电树枝状大分子稀溶液的动力学性质。已被认为是三种不同类型的运动在树枝状聚合物的g = 5代：作为一个整体的树枝状聚合物的运动;的大小和形状的波动（脉动）;个别单体的局部重新取向。排除体积，静电和流体动力学的相互作用对这些运动的影响进行了研究。的特征弛豫时间进行了比较与Rouse和Zimm模型的理论预测。树枝状聚合物的自扩散可以用预平均的齐姆方法来描述，树枝状聚合物可以被认为是一个不可穿透的球体，其流体动力学半径为Rh。对于中性和带电的树枝状聚合物的流体动力学半径小于回转半径Rg。树枝状分子大小波动的动力学。
Dynamic properties of dilute solutions of neutral and charged dendrimers with explicit excluded-volume, electrostatic, and hydrodynamic interactions have been investigated by Brownian dynamics simulation. Three different types of motions in dendrimers up to g = 5 generations have been considered: the motion of a dendrimer as a whole; the size and shape fluctuations (pulsations); the local reorientations of the individual monomers. The influence of the excluded-volume, electrostatic, and hydrodynamic interactions on these motions has been studied. The characteristic relaxation times have been compared with the theoretical predictions of the Rouse and Zimm models. The self-diffusion of a dendrimer can be described with the help of the preaveraged Zimm approach, and a dendrimer may be considered as an impenetrable sphere with the hydrodynamic radius Rh. For both neutral and charged dendrimers the hydrodynamic radius is smaller than the gyration radius Rg. The dynamics of the size fluctuations for a dendrime...