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在外场限制在二维空间下的半柔性聚合物。

Semiflexible polymers under external fields confined to two dimensions.

机构信息

Istituto Applicazioni Calcolo, CNR, Via Amendola 122/D, 70126 Bari, Italy.

出版信息

J Chem Phys. 2012 Dec 28;137(24):244909. doi: 10.1063/1.4772748.

Abstract

The non-equilibrium structural and dynamical properties of semiflexible polymers confined to two dimensions are investigated by molecular dynamics simulations. Three different scenarios are considered: the force-extension relation of tethered polymers, the relaxation of an initially stretched semiflexible polymer, and semiflexible polymers under shear flow. We find quantitative agreement with theoretical predictions for the force-extension relation and the time dependence of the entropically contracting polymer. The semiflexible polymers under shear flow exhibit significant conformational changes at large shear rates, where less stiff polymers are extended by the flow, whereas rather stiff polymers are contracted. In addition, the polymers are aligned by the flow, thereby the two-dimensional semiflexible polymers behave similarly to flexible polymers in three dimensions. The tumbling times display a power-law dependence at high shear rate rates with an exponent comparable to the one of flexible polymers in three-dimensional systems.

摘要

通过分子动力学模拟研究了受限在二维空间中的半柔性聚合物的非平衡结构和动力学性质。考虑了三种不同的情况:系链聚合物的力-伸长关系、初始拉伸的半柔性聚合物的松弛以及剪切流中的半柔性聚合物。我们发现,力-伸长关系和熵收缩聚合物的时间依赖性的理论预测与实验结果定量一致。在较大的剪切速率下,剪切流中的半柔性聚合物表现出显著的构象变化,其中较不僵硬的聚合物被流动拉伸,而较硬的聚合物则被收缩。此外,聚合物被流动对齐,从而二维半柔性聚合物在三维中类似于柔性聚合物的行为。在高剪切速率下,翻转时间显示出幂律依赖性,其指数与三维系统中柔性聚合物的指数相当。

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