Conformational properties and Rouse dynamics of different dendrimer molecules
Conformational properties and Rouse dynamics of different dendrimer molecules
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DOI：
10.1016/j.polymer.2008.04.024
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发表时间：
2008-05
期刊：
影响因子：
4.6
通讯作者：
J. J. Freire-J.;A. M. Rubio
中科院分区：
文献类型：
--
作者：
J. J. Freire-J.;A. M. Rubio
以前提出的用来对溶液中不同拓扑和化学组成的多个树枝状大分子进行蒙特卡罗模拟的粗粒模型，现在被用来获得珠子密度分布、非球度和分子散射因子等结构性质。它还被用来研究Rouse动力学，包括Rouse弹簧力与连接的摩擦微珠之间的距离的平衡平均值和流体动力相互作用(Rouse-Zimm格式)。用这种方法计算了Rouse松弛时间和随频率变化的粘弹性模数。由于流体动力相互作用包含在它们的预平均化形式中，因此明确地讨论了预平均化近似的影响。分析和讨论了不同的结构和拓扑依赖性对树枝状大分子静态和动态性能的影响。
A coarse-grained model previously proposed to perform Monte Carlo simulations for several dendrimer molecules with different topologies and chemical compositions in solution is employed now to obtain structural properties, such as the bead density profile, the asphericity and the molecular scattering factor, or form factor. It is also used to study the Rouse dynamics, including Rouse spring forces consistent with the equilibrium averages of distances between connected frictional beads and hydrodynamic interactions (Rouse–Zimm scheme). With this approach, the Rouse relaxation times and the frequency-dependent viscoelastic modulus are calculated. Since hydrodynamic interactions are included in their preaveraged form, the effect of the preaveraging approximation is explicitly discussed. The influence of the different structural and topological dependence on the dendrimer static and dynamic properties is analysed and discussed.