Coil-to-globule transition by dissipative particle dynamics simulation
Coil-to-globule transition by dissipative particle dynamics simulation
复制标题
通过耗散粒子动力学模拟进行线圈到球体的转变
DOI：
10.1063/1.3604812
复制
发表时间：
2011-06-28
影响因子：
4.4
通讯作者：
Wang, Zhen-Gang
中科院分区：
文献类型：
--
作者：
Guo, Jiayi;Liang, Haojun;Wang, Zhen-Gang
通过耗散粒子动力学研究稀溶液中温度骤冷下塌缩聚合物的动力学。通过在这种方法中加入显式溶剂颗粒，可以自然地保留流体动力学相互作用和多体相互作用。我们的模拟提出了一个四阶段的塌陷途径：局部簇形成、原位簇粗化、涉及全局主链构象变化为皱缩小球的粗化以及小球的压缩。对于我们研究中使用的所有淬火深度和链长度，崩溃都会继续进行，而链不会陷入亚稳态“香肠”构型，正如一些早期研究中报道的那样。我们获得了前三个阶段中每一个阶段的时间尺度，以及其与淬火深度和链长 N 的比例。随着淬火深度和聚合度，总塌陷时间尺度为 XI -0.46 +/- 0.04N0.98 +/- 0.09。 (C) 2011 年美国物理研究所。 [号码：10.1063/1.3604812]
The dynamics of a collapsing polymer under a temperature quench in dilute solution is investigated by dissipative particles dynamics. Hydrodynamic interactions and many-body interaction are preserved naturally by incorporating explicit solvent particles in this approach. Our simulation suggests a four-stage collapse pathway: localized clusters formation, cluster coarsening in situ, coarsening involving global backbone conformation change into a crumpled globule, and compaction of the globule. For all the quench depths and chain lengths used in our study, collapse proceeds without the chain getting trapped in a metastable "sausage" configuration, as reported in some earlier studies. We obtain the time scales for each of the first three stages, as well as its scaling with the quench depths and chain lengths N. The total collapse time scales as XI -0.46 +/- 0.04N0.98 +/- 0.09, with the quench depth and degree of polymerization. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3604812]