Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals
Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals
复制标题
DOI：
10.1002/mats.201400063
复制
发表时间：
2015-03
影响因子：
1.4
通讯作者：
F. Fürstenberg;A. A. Gurtovenko-A.;M. Dolgushev;A. Blumen
中科院分区：
文献类型：
--
作者：
F. Fürstenberg;A. A. Gurtovenko-A.;M. Dolgushev;A. Blumen
在超支化聚合物的大类中，高度对称的物体（如树枝状聚合物和Vicsek分形）具有特殊的理论意义。在这里，我们研究，使用MARTINI力场，聚酰胺胺Vicsek分形（PVF）在硅，专注于它们的结构和动力学在稀溶液中。我们广泛的微秒长的模拟表明，PVF的回转半径尺度与分子量为N0.54，行为相当接近的恒星和相当不同的树枝状聚合物。径向密度剖面的研究表明，PVF的不同部分相互渗透明显，这一事实强调了PVF的柔软和稀疏的特性。这些结果也支持我们的研究结果的旋转自相关函数。
Within the broad class of hyperbranched polymers, highly symmetrical objects (such as dendrimers and Vicsek fractals) are of special theoretical interest. Here we study, using the MARTINI force-field, polyamidoamine Vicsek fractals (PVF) in silico, focusing on their structure and dynamics in dilute solution. Our extensive microsecond-long simulations show that the radius of gyration of PVF scales with the molecular weight as N0.54, behavior rather close to that of stars and considerably distinct from that of dendrimers. The study of the radial density profiles indicates that different parts of the PVF interpenetrate significantly, fact which stresses the soft and sparse character of PVF. These results are also supported by our findings for the rotational autocorrelation functions.