论文标题

聚合物网络内的自旋转示踪剂颗粒的动力学

Dynamics of self-propelled tracer particles inside a polymer network

论文作者

Kumar, Praveen, Chakrabarti, Rajarshi

论文摘要

示踪剂颗粒通过类似网状的环境(例如生物水凝胶和聚合物基质)的运输本质上是无处不在的。这些示踪剂可能是被动的,例如胶体或活性(自propeld),例如合成纳米运动或细菌。原则上,计算机仿真在探索示踪剂颗粒通过网状环境中的主动(自旋转)运输机制方面非常有用。因此,我们在钻石晶格上构建了聚合物网络,并使用计算机模拟研究网络内球形自行粒子的动力学。我们的主要目的是阐明自我推测对示踪剂粒子动力学的影响,这是示踪剂大小和聚合物网络刚度的函数。我们计算了时间平均的于点位移(MSD)和示踪剂的范夫相关性。一方面,对于较大的粘粒子,由网络颗粒引起的笼子赢得了自我推广协助的逃生。这将结果中级次扩散。另一方面,具有高自我速度的较小的示踪剂或示踪剂可以轻松从笼子中逃脱并显示中间时间的超截止。将网络固定,较慢的示踪剂动力学,更大的示踪剂表现出更长的中间时间超截止,因为持续时间缩放为$ \simσ^3 $,其中$σ$是示踪剂的直径。在中间的时间里,非高斯性对于主动示踪剂而言更为明显。从长期以来,示踪剂的动力学,如果被动或弱势活性,则会变得高斯且扩散,但对于具有高自我启动的示踪剂而言,这仍然是平坦的,这是他们在网络内看似不受限制的运动。

Transport of tracer particles through mesh-like environments such as biological hydrogels and polymer matrices is ubiquitous in nature. These tracers could be passive, such as colloids or active (self-propelled), such as synthetic nanomotors or bacteria. Computer simulations in principle should be extremely useful in exploring the mechanism of active (self-propelled) transport of tracer particles through the mesh-like environments. Therefore, we construct a polymer network on a diamond lattice and use computer simulations to investigate the dynamics of spherical self-propelled particles inside the network. Our main objective is to elucidate the effect of the self-propulsion on the dynamics of the tracer particle as a function of tracer size and stiffness of the polymer network. We compute the time-averaged mean-squared displacement (MSD) and the van-Hove correlations of the tracer. On one hand, in the case of the bigger sticky particle, caging caused by the network particles wins over the escape assisted by the self-propulsion. This results intermediate-time subdiffusion. On the other hand, smaller tracers or tracers with high self-propulsion velocities can easily escape from the cages and show intermediate-time superdiffusion. Stiffer the network, slower the dynamics of the tracer, and the bigger tracers exhibit longer lived intermediate time superdiffusion, as the persistence time scales as $\sim σ^3$, where $σ$ is the diameter of the tracer. In intermediate time, non-Gaussianity is more pronounced for active tracers. In the long time, the dynamics of the tracer, if passive or weakly active, becomes Gaussian and diffusive, but remains flat for tracers with high self-propulsion, accounting for their seemingly unrestricted motion inside the network.

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