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环刚度和环境压力对环状聚合物动力学减速的影响。

Effect of ring stiffness and ambient pressure on the dynamical slowdown in ring polymers.

作者信息

Roy Projesh Kumar, Chaudhuri Pinaki, Vemparala Satyavani

机构信息

The Institute of Mathematical Sciences, C. I. T. Campus, Taramani, Chennai 600113, India.

Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, India.

出版信息

Soft Matter. 2022 Apr 13;18(15):2959-2967. doi: 10.1039/d1sm01754c.

Abstract

Using extensive molecular dynamics simulations, we investigate the slowdown of dynamics in a 3D system of ring polymers by varying the ambient pressure and the stiffness of the rings. Our study demonstrates that the stiffness of the rings determines the dynamics of the ring polymers, leading to glassiness at lower pressures for stiffer rings. The threading of the ring polymers, a unique feature that emerges only due to the topological nature of such polymers in three dimensions, is shown to be the determinant feature of dynamical slowdown, albeit only in a certain stiffness range. Our results suggest a possible framework for exploring the phase space spanned by ring stiffness and pressure to obtain spontaneously emerging topologically constrained polymer glasses.

摘要

通过广泛的分子动力学模拟,我们通过改变环境压力和环的刚度来研究环状聚合物三维系统中的动力学减慢现象。我们的研究表明,环的刚度决定了环状聚合物的动力学,对于较硬的环,在较低压力下会导致玻璃化。环状聚合物的穿线现象,这是仅由于此类聚合物在三维空间中的拓扑性质而出现的独特特征,被证明是动力学减慢的决定性特征,尽管仅在一定的刚度范围内。我们的结果提出了一个可能的框架,用于探索由环刚度和压力所跨越的相空间,以获得自发出现的拓扑受限聚合物玻璃。

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